 Entering Gaussian System, Link 0=g16
 Input=ANUVUD-3.gjf
 Output=ANUVUD-3.log
 Initial command:
 /apps/gaussian/g16-c01-avx/g16/l1.exe "/rds/general/user/rzepa/ephemeral/4477165.pbs/Gau-209825.inp" -scrdir="/rds/general/user/rzepa/ephemeral/4477165.pbs/"
 Entering Link 1 = /apps/gaussian/g16-c01-avx/g16/l1.exe PID=    209826.
  
 Copyright (c) 1988-2019, Gaussian, Inc.  All Rights Reserved.
  
 This is part of the Gaussian(R) 16 program.  It is based on
 the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.),
 the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
 the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
 University), and the Gaussian 82(TM) system (copyright 1983,
 Carnegie Mellon University). Gaussian is a federally registered
 trademark of Gaussian, Inc.
  
 This software contains proprietary and confidential information,
 including trade secrets, belonging to Gaussian, Inc.
  
 This software is provided under written license and may be
 used, copied, transmitted, or stored only in accord with that
 written license.
  
 The following legend is applicable only to US Government
 contracts under FAR:
  
                    RESTRICTED RIGHTS LEGEND
  
 Use, reproduction and disclosure by the US Government is
 subject to restrictions as set forth in subparagraphs (a)
 and (c) of the Commercial Computer Software - Restricted
 Rights clause in FAR 52.227-19.
  
 Gaussian, Inc.
 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
  
  
 ---------------------------------------------------------------
 Warning -- This program may not be used in any manner that
 competes with the business of Gaussian, Inc. or will provide
 assistance to any competitor of Gaussian, Inc.  The licensee
 of this program is prohibited from giving any competitor of
 Gaussian, Inc. access to this program.  By using this program,
 the user acknowledges that Gaussian, Inc. is engaged in the
 business of creating and licensing software in the field of
 computational chemistry and represents and warrants to the
 licensee that it is not a competitor of Gaussian, Inc. and that
 it will not use this program in any manner prohibited above.
 ---------------------------------------------------------------
  

 Cite this work as:
 Gaussian 16, Revision C.01,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, 
 G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, 
 J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, 
 J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, 
 F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, 
 T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, 
 G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, 
 J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, 
 T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, 
 F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, 
 V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, 
 J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, 
 J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, 
 J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019.
 
 ******************************************
 Gaussian 16:  ES64L-G16RevC.01  3-Jul-2019
                13-Sep-2021 
 ******************************************
 %NProcShared=32
 Will use up to   32 processors via shared memory.
 %Mem=57139MB
 %Chk=checkpoint.chk
 ----------------------------------------------------------------------
 # wB97XD/def2svpp opt freq pop(savenbos) scrf(cpcm,solvent=chloroform)
 ----------------------------------------------------------------------
 1/18=20,19=15,26=3,38=1/1,3;
 2/9=110,12=2,17=6,18=5,40=1/2;
 3/5=43,7=202,11=2,25=1,30=1,70=2101,71=1,72=7,74=-58/1,2,3;
 4//1;
 5/5=2,38=5,53=7/2;
 6/7=2,8=2,9=2,10=2,28=1,40=1,73=1/1,7;
 7//1,2,3,16;
 1/18=20,19=15,26=3/3(2);
 2/9=110/2;
 99//99;
 2/9=110/2;
 3/5=43,7=202,11=2,25=1,30=1,70=2105,71=1,72=7,74=-58/1,2,3;
 4/5=5,16=3,69=1/1;
 5/5=2,38=5,53=7/2;
 7//1,2,3,16;
 1/18=20,19=15,26=3/3(-5);
 2/9=110/2;
 6/7=2,8=2,9=2,10=2,19=2,28=1,40=1,73=1/1,7;
 99/9=1/99;
 ------
 ANUVUD
 ------
 Symbolic Z-matrix:
 Charge =  0 Multiplicity = 1
 O                     2.0729    10.3141   5.2682 
 H                     2.2669    10.5488   4.5068 
 O                    -1.4246    5.2922    6.3642 
 H                    -1.6385    5.7711    6.9945 
 O                     1.4889    7.8167    8.3401 
 O                     4.529     5.7484    8.8043 
 O                     3.733     9.3043    3.3677 
 H                     3.1725    8.7592    3.1207 
 O                     1.6157    7.6684    3.9026 
 O                     7.1753    10.8541   5.8187 
 O                     6.769     8.5023    3.6105 
 O                    -0.6177    7.2004    8.1923 
 N                     3.0501    9.1443    7.0282 
 C                     5.0396    10.2076   5.0853 
 H                     5.4675    10.4899   4.2619 
 H                     4.5132    10.9557   5.408 
 C                     3.319     6.7456    6.9633 
 C                     3.057     10.4183   7.7665 
 H                     3.4761    11.0918   7.2083 
 H                     3.6101    10.3101   8.5559 
 C                     6.2692    7.7802    4.7302 
 H                     6.6545    6.8792    4.7225 
 C                     0.5235    7.0823    7.7876 
 C                     2.2735    4.9244    8.5215 
 H                     1.9673    5.5427    9.2034 
 H                     2.4769    4.0763    8.9461 
 C                     2.7598    9.1189    5.5825 
 C                     4.0745    9.0521    4.7515 
 C                     4.6802    6.9472    6.2343 
 H                     4.9939    6.0379    6.0463 
 C                     2.9325    7.976     7.7745 
 H                     3.548     8.0411    8.5343 
 C                     0.9076    6.0563    6.7216 
 C                     1.7946    7.9326    5.3031 
 H                     0.9179    8.1943    5.6544 
 C                     5.8317    7.5922    7.0624 
 H                     5.4736    8.1408    7.7778 
 H                     6.4011    6.9082    7.4482 
 C                     1.1908    4.7339    7.4629 
 H                     0.3765    4.42      7.8862 
 H                     1.4769    4.061     6.8255 
 C                     6.6222    8.4562    6.0561 
 H                     7.5852    8.4044    6.2305 
 C                     2.1542    6.5743    5.9671 
 H                     2.4087    5.9293    5.2746 
 C                     6.1291    9.9191    6.1097 
 H                     5.7788    10.1035   7.0062 
 C                    -0.256     5.8252    5.7357 
 H                    -0.4823    6.6678    5.312 
 H                     0.0355    5.2135    5.0416 
 C                     3.5094    5.4738    7.8385 
 H                     3.8516    4.7681    7.2509 
 C                     4.7311    7.6643    4.8638 
 H                     4.3801    7.0728    4.1658 
 C                     6.5829    7.7994    2.3921 
 H                     6.921     8.3262    1.6641 
 H                     5.6475    7.6319    2.2587 
 H                     7.0557    6.9645    2.4291 
 C                     0.563     8.4007    3.2529 
 H                     0.3315    7.9654    2.4294 
 H                     0.8614    9.2946    3.0696 
 H                    -0.2062    8.4314    3.8263 
 C                     8.0058    11.1112   6.9424 
 H                     8.6731    11.7598   6.7056 
 H                     8.4345    10.2971   7.2166 
 H                     7.4719    11.4505   7.6643 
 C                     5.448     4.6771    8.9411 
 H                     5.8932    4.5288    8.1038 
 H                     4.9757    3.8816    9.1978 
 H                     6.0961    4.8958    9.6144 
 C                     1.695     10.9393   8.2041 
 H                     1.1657    11.141    7.4293 
 H                     1.8107    11.7349   8.7288 
 H                     1.2509    10.2706   8.7303 
 

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  0.82           estimate D2E/DX2                !
 ! R2    R(1,27)                 1.4139         estimate D2E/DX2                !
 ! R3    R(3,4)                  0.82           estimate D2E/DX2                !
 ! R4    R(3,48)                 1.4299         estimate D2E/DX2                !
 ! R5    R(5,23)                 1.3329         estimate D2E/DX2                !
 ! R6    R(5,31)                 1.5586         estimate D2E/DX2                !
 ! R7    R(6,51)                 1.431          estimate D2E/DX2                !
 ! R8    R(6,67)                 1.4181         estimate D2E/DX2                !
 ! R9    R(7,8)                  0.8199         estimate D2E/DX2                !
 ! R10   R(7,28)                 1.4475         estimate D2E/DX2                !
 ! R11   R(9,34)                 1.4364         estimate D2E/DX2                !
 ! R12   R(9,59)                 1.4376         estimate D2E/DX2                !
 ! R13   R(10,46)                1.433          estimate D2E/DX2                !
 ! R14   R(10,63)                1.4208         estimate D2E/DX2                !
 ! R15   R(11,21)                1.423          estimate D2E/DX2                !
 ! R16   R(11,55)                1.4189         estimate D2E/DX2                !
 ! R17   R(12,23)                1.2166         estimate D2E/DX2                !
 ! R18   R(13,18)                1.4725         estimate D2E/DX2                !
 ! R19   R(13,27)                1.4748         estimate D2E/DX2                !
 ! R20   R(13,31)                1.3913         estimate D2E/DX2                !
 ! R21   R(14,15)                0.9699         estimate D2E/DX2                !
 ! R22   R(14,16)                0.97           estimate D2E/DX2                !
 ! R23   R(14,28)                1.5421         estimate D2E/DX2                !
 ! R24   R(14,46)                1.523          estimate D2E/DX2                !
 ! R25   R(17,29)                1.5572         estimate D2E/DX2                !
 ! R26   R(17,31)                1.5236         estimate D2E/DX2                !
 ! R27   R(17,44)                1.5422         estimate D2E/DX2                !
 ! R28   R(17,51)                1.5555         estimate D2E/DX2                !
 ! R29   R(18,19)                0.97           estimate D2E/DX2                !
 ! R30   R(18,20)                0.9699         estimate D2E/DX2                !
 ! R31   R(18,71)                1.5225         estimate D2E/DX2                !
 ! R32   R(21,22)                0.98           estimate D2E/DX2                !
 ! R33   R(21,42)                1.5296         estimate D2E/DX2                !
 ! R34   R(21,53)                1.5482         estimate D2E/DX2                !
 ! R35   R(23,33)                1.5286         estimate D2E/DX2                !
 ! R36   R(24,25)                0.9701         estimate D2E/DX2                !
 ! R37   R(24,26)                0.97           estimate D2E/DX2                !
 ! R38   R(24,39)                1.5262         estimate D2E/DX2                !
 ! R39   R(24,51)                1.5152         estimate D2E/DX2                !
 ! R40   R(27,28)                1.5567         estimate D2E/DX2                !
 ! R41   R(27,34)                1.5547         estimate D2E/DX2                !
 ! R42   R(28,53)                1.5394         estimate D2E/DX2                !
 ! R43   R(29,30)                0.9801         estimate D2E/DX2                !
 ! R44   R(29,36)                1.5581         estimate D2E/DX2                !
 ! R45   R(29,53)                1.5476         estimate D2E/DX2                !
 ! R46   R(31,32)                0.98           estimate D2E/DX2                !
 ! R47   R(33,39)                1.5422         estimate D2E/DX2                !
 ! R48   R(33,44)                1.5465         estimate D2E/DX2                !
 ! R49   R(33,48)                1.5425         estimate D2E/DX2                !
 ! R50   R(34,35)                0.9801         estimate D2E/DX2                !
 ! R51   R(34,44)                1.5541         estimate D2E/DX2                !
 ! R52   R(36,37)                0.97           estimate D2E/DX2                !
 ! R53   R(36,38)                0.97           estimate D2E/DX2                !
 ! R54   R(36,42)                1.544          estimate D2E/DX2                !
 ! R55   R(39,40)                0.9699         estimate D2E/DX2                !
 ! R56   R(39,41)                0.97           estimate D2E/DX2                !
 ! R57   R(42,43)                0.98           estimate D2E/DX2                !
 ! R58   R(42,46)                1.5447         estimate D2E/DX2                !
 ! R59   R(44,45)                0.98           estimate D2E/DX2                !
 ! R60   R(46,47)                0.98           estimate D2E/DX2                !
 ! R61   R(48,49)                0.9699         estimate D2E/DX2                !
 ! R62   R(48,50)                0.97           estimate D2E/DX2                !
 ! R63   R(51,52)                0.98           estimate D2E/DX2                !
 ! R64   R(53,54)                0.9799         estimate D2E/DX2                !
 ! R65   R(55,56)                0.9601         estimate D2E/DX2                !
 ! R66   R(55,57)                0.9596         estimate D2E/DX2                !
 ! R67   R(55,58)                0.9602         estimate D2E/DX2                !
 ! R68   R(59,60)                0.9598         estimate D2E/DX2                !
 ! R69   R(59,61)                0.9601         estimate D2E/DX2                !
 ! R70   R(59,62)                0.9599         estimate D2E/DX2                !
 ! R71   R(63,64)                0.9602         estimate D2E/DX2                !
 ! R72   R(63,65)                0.9601         estimate D2E/DX2                !
 ! R73   R(63,66)                0.9599         estimate D2E/DX2                !
 ! R74   R(67,68)                0.9598         estimate D2E/DX2                !
 ! R75   R(67,69)                0.9601         estimate D2E/DX2                !
 ! R76   R(67,70)                0.9598         estimate D2E/DX2                !
 ! R77   R(71,72)                0.9598         estimate D2E/DX2                !
 ! R78   R(71,73)                0.96           estimate D2E/DX2                !
 ! R79   R(71,74)                0.9598         estimate D2E/DX2                !
 ! A1    A(2,1,27)             109.4755         estimate D2E/DX2                !
 ! A2    A(4,3,48)             109.4717         estimate D2E/DX2                !
 ! A3    A(23,5,31)            125.2215         estimate D2E/DX2                !
 ! A4    A(51,6,67)            112.4506         estimate D2E/DX2                !
 ! A5    A(8,7,28)             109.4776         estimate D2E/DX2                !
 ! A6    A(34,9,59)            115.9869         estimate D2E/DX2                !
 ! A7    A(46,10,63)           112.596          estimate D2E/DX2                !
 ! A8    A(21,11,55)           112.2239         estimate D2E/DX2                !
 ! A9    A(18,13,27)           120.4865         estimate D2E/DX2                !
 ! A10   A(18,13,31)           117.2563         estimate D2E/DX2                !
 ! A11   A(27,13,31)           119.6518         estimate D2E/DX2                !
 ! A12   A(15,14,16)           107.2993         estimate D2E/DX2                !
 ! A13   A(15,14,28)           108.085          estimate D2E/DX2                !
 ! A14   A(15,14,46)           108.0915         estimate D2E/DX2                !
 ! A15   A(16,14,28)           108.076          estimate D2E/DX2                !
 ! A16   A(16,14,46)           108.0916         estimate D2E/DX2                !
 ! A17   A(28,14,46)           116.8303         estimate D2E/DX2                !
 ! A18   A(29,17,31)           111.4967         estimate D2E/DX2                !
 ! A19   A(29,17,44)           111.85           estimate D2E/DX2                !
 ! A20   A(29,17,51)           105.2033         estimate D2E/DX2                !
 ! A21   A(31,17,44)           104.0059         estimate D2E/DX2                !
 ! A22   A(31,17,51)           113.0635         estimate D2E/DX2                !
 ! A23   A(44,17,51)           111.4114         estimate D2E/DX2                !
 ! A24   A(13,18,19)           108.3147         estimate D2E/DX2                !
 ! A25   A(13,18,20)           108.3141         estimate D2E/DX2                !
 ! A26   A(13,18,71)           115.8487         estimate D2E/DX2                !
 ! A27   A(19,18,20)           107.4237         estimate D2E/DX2                !
 ! A28   A(19,18,71)           108.3203         estimate D2E/DX2                !
 ! A29   A(20,18,71)           108.3234         estimate D2E/DX2                !
 ! A30   A(11,21,22)           108.8009         estimate D2E/DX2                !
 ! A31   A(11,21,42)           112.1327         estimate D2E/DX2                !
 ! A32   A(11,21,53)           117.053          estimate D2E/DX2                !
 ! A33   A(22,21,42)           108.8091         estimate D2E/DX2                !
 ! A34   A(22,21,53)           108.8116         estimate D2E/DX2                !
 ! A35   A(42,21,53)           100.8102         estimate D2E/DX2                !
 ! A36   A(5,23,12)            119.2116         estimate D2E/DX2                !
 ! A37   A(5,23,33)            118.483          estimate D2E/DX2                !
 ! A38   A(12,23,33)           122.1984         estimate D2E/DX2                !
 ! A39   A(25,24,26)           108.4068         estimate D2E/DX2                !
 ! A40   A(25,24,39)           110.0728         estimate D2E/DX2                !
 ! A41   A(25,24,51)           110.0731         estimate D2E/DX2                !
 ! A42   A(26,24,39)           110.0747         estimate D2E/DX2                !
 ! A43   A(26,24,51)           110.0781         estimate D2E/DX2                !
 ! A44   A(39,24,51)           108.1348         estimate D2E/DX2                !
 ! A45   A(1,27,13)            107.3964         estimate D2E/DX2                !
 ! A46   A(1,27,28)            109.141          estimate D2E/DX2                !
 ! A47   A(1,27,34)            107.6657         estimate D2E/DX2                !
 ! A48   A(13,27,28)           110.9641         estimate D2E/DX2                !
 ! A49   A(13,27,34)           108.1511         estimate D2E/DX2                !
 ! A50   A(28,27,34)           113.3056         estimate D2E/DX2                !
 ! A51   A(7,28,14)            102.9464         estimate D2E/DX2                !
 ! A52   A(7,28,27)            107.6743         estimate D2E/DX2                !
 ! A53   A(7,28,53)            109.1143         estimate D2E/DX2                !
 ! A54   A(14,28,27)           112.3853         estimate D2E/DX2                !
 ! A55   A(14,28,53)           113.1282         estimate D2E/DX2                !
 ! A56   A(27,28,53)           111.0976         estimate D2E/DX2                !
 ! A57   A(17,29,30)           104.4461         estimate D2E/DX2                !
 ! A58   A(17,29,36)           116.7944         estimate D2E/DX2                !
 ! A59   A(17,29,53)           120.2187         estimate D2E/DX2                !
 ! A60   A(30,29,36)           104.4458         estimate D2E/DX2                !
 ! A61   A(30,29,53)           104.4478         estimate D2E/DX2                !
 ! A62   A(36,29,53)           104.7459         estimate D2E/DX2                !
 ! A63   A(5,31,13)            111.0245         estimate D2E/DX2                !
 ! A64   A(5,31,17)            110.2204         estimate D2E/DX2                !
 ! A65   A(5,31,32)            107.8883         estimate D2E/DX2                !
 ! A66   A(13,31,17)           111.7829         estimate D2E/DX2                !
 ! A67   A(13,31,32)           107.8793         estimate D2E/DX2                !
 ! A68   A(17,31,32)           107.8857         estimate D2E/DX2                !
 ! A69   A(23,33,39)           106.6468         estimate D2E/DX2                !
 ! A70   A(23,33,44)           108.54           estimate D2E/DX2                !
 ! A71   A(23,33,48)           110.8999         estimate D2E/DX2                !
 ! A72   A(39,33,44)           111.9438         estimate D2E/DX2                !
 ! A73   A(39,33,48)           108.4982         estimate D2E/DX2                !
 ! A74   A(44,33,48)           110.2689         estimate D2E/DX2                !
 ! A75   A(9,34,27)            113.1353         estimate D2E/DX2                !
 ! A76   A(9,34,35)            106.6901         estimate D2E/DX2                !
 ! A77   A(9,34,44)            106.5375         estimate D2E/DX2                !
 ! A78   A(27,34,35)           106.69           estimate D2E/DX2                !
 ! A79   A(27,34,44)           116.5183         estimate D2E/DX2                !
 ! A80   A(35,34,44)           106.6918         estimate D2E/DX2                !
 ! A81   A(29,36,37)           110.6862         estimate D2E/DX2                !
 ! A82   A(29,36,38)           110.689          estimate D2E/DX2                !
 ! A83   A(29,36,42)           105.2853         estimate D2E/DX2                !
 ! A84   A(37,36,38)           108.7939         estimate D2E/DX2                !
 ! A85   A(37,36,42)           110.6822         estimate D2E/DX2                !
 ! A86   A(38,36,42)           110.6873         estimate D2E/DX2                !
 ! A87   A(24,39,33)           110.8946         estimate D2E/DX2                !
 ! A88   A(24,39,40)           109.4672         estimate D2E/DX2                !
 ! A89   A(24,39,41)           109.4595         estimate D2E/DX2                !
 ! A90   A(33,39,40)           109.4573         estimate D2E/DX2                !
 ! A91   A(33,39,41)           109.4591         estimate D2E/DX2                !
 ! A92   A(40,39,41)           108.0523         estimate D2E/DX2                !
 ! A93   A(21,42,36)           101.5073         estimate D2E/DX2                !
 ! A94   A(21,42,43)           110.9571         estimate D2E/DX2                !
 ! A95   A(21,42,46)           112.0217         estimate D2E/DX2                !
 ! A96   A(36,42,43)           110.9479         estimate D2E/DX2                !
 ! A97   A(36,42,46)           110.1144         estimate D2E/DX2                !
 ! A98   A(43,42,46)           110.95           estimate D2E/DX2                !
 ! A99   A(17,44,33)           109.3215         estimate D2E/DX2                !
 ! A100  A(17,44,34)           110.7118         estimate D2E/DX2                !
 ! A101  A(17,44,45)           109.4764         estimate D2E/DX2                !
 ! A102  A(33,44,34)           108.342          estimate D2E/DX2                !
 ! A103  A(33,44,45)           109.4901         estimate D2E/DX2                !
 ! A104  A(34,44,45)           109.477          estimate D2E/DX2                !
 ! A105  A(10,46,14)           105.1936         estimate D2E/DX2                !
 ! A106  A(10,46,42)           112.1992         estimate D2E/DX2                !
 ! A107  A(10,46,47)           108.9026         estimate D2E/DX2                !
 ! A108  A(14,46,42)           112.607          estimate D2E/DX2                !
 ! A109  A(14,46,47)           108.9019         estimate D2E/DX2                !
 ! A110  A(42,46,47)           108.9076         estimate D2E/DX2                !
 ! A111  A(3,48,33)            113.0418         estimate D2E/DX2                !
 ! A112  A(3,48,49)            108.9745         estimate D2E/DX2                !
 ! A113  A(3,48,50)            108.9681         estimate D2E/DX2                !
 ! A114  A(33,48,49)           108.9694         estimate D2E/DX2                !
 ! A115  A(33,48,50)           108.9737         estimate D2E/DX2                !
 ! A116  A(49,48,50)           107.7803         estimate D2E/DX2                !
 ! A117  A(6,51,17)            108.0622         estimate D2E/DX2                !
 ! A118  A(6,51,24)            110.275          estimate D2E/DX2                !
 ! A119  A(6,51,52)            107.1012         estimate D2E/DX2                !
 ! A120  A(17,51,24)           116.7588         estimate D2E/DX2                !
 ! A121  A(17,51,52)           107.1061         estimate D2E/DX2                !
 ! A122  A(24,51,52)           107.0973         estimate D2E/DX2                !
 ! A123  A(21,53,28)           110.4847         estimate D2E/DX2                !
 ! A124  A(21,53,29)            98.2665         estimate D2E/DX2                !
 ! A125  A(21,53,54)           109.8502         estimate D2E/DX2                !
 ! A126  A(28,53,29)           117.9243         estimate D2E/DX2                !
 ! A127  A(28,53,54)           109.8421         estimate D2E/DX2                !
 ! A128  A(29,53,54)           109.8346         estimate D2E/DX2                !
 ! A129  A(11,55,56)           109.4576         estimate D2E/DX2                !
 ! A130  A(11,55,57)           109.4935         estimate D2E/DX2                !
 ! A131  A(11,55,58)           109.4557         estimate D2E/DX2                !
 ! A132  A(56,55,57)           109.4894         estimate D2E/DX2                !
 ! A133  A(56,55,58)           109.4456         estimate D2E/DX2                !
 ! A134  A(57,55,58)           109.4854         estimate D2E/DX2                !
 ! A135  A(9,59,60)            109.4727         estimate D2E/DX2                !
 ! A136  A(9,59,61)            109.4504         estimate D2E/DX2                !
 ! A137  A(9,59,62)            109.4587         estimate D2E/DX2                !
 ! A138  A(60,59,61)           109.4773         estimate D2E/DX2                !
 ! A139  A(60,59,62)           109.4965         estimate D2E/DX2                !
 ! A140  A(61,59,62)           109.4717         estimate D2E/DX2                !
 ! A141  A(10,63,64)           109.4759         estimate D2E/DX2                !
 ! A142  A(10,63,65)           109.4791         estimate D2E/DX2                !
 ! A143  A(10,63,66)           109.4917         estimate D2E/DX2                !
 ! A144  A(64,63,65)           109.4441         estimate D2E/DX2                !
 ! A145  A(64,63,66)           109.466          estimate D2E/DX2                !
 ! A146  A(65,63,66)           109.4705         estimate D2E/DX2                !
 ! A147  A(6,67,68)            109.4607         estimate D2E/DX2                !
 ! A148  A(6,67,69)            109.4471         estimate D2E/DX2                !
 ! A149  A(6,67,70)            109.4592         estimate D2E/DX2                !
 ! A150  A(68,67,69)           109.4749         estimate D2E/DX2                !
 ! A151  A(68,67,70)           109.5092         estimate D2E/DX2                !
 ! A152  A(69,67,70)           109.4761         estimate D2E/DX2                !
 ! A153  A(18,71,72)           109.4654         estimate D2E/DX2                !
 ! A154  A(18,71,73)           109.4428         estimate D2E/DX2                !
 ! A155  A(18,71,74)           109.4557         estimate D2E/DX2                !
 ! A156  A(72,71,73)           109.4822         estimate D2E/DX2                !
 ! A157  A(72,71,74)           109.5005         estimate D2E/DX2                !
 ! A158  A(73,71,74)           109.4808         estimate D2E/DX2                !
 ! D1    D(2,1,27,13)          147.5297         estimate D2E/DX2                !
 ! D2    D(2,1,27,28)           27.1572         estimate D2E/DX2                !
 ! D3    D(2,1,27,34)          -96.2134         estimate D2E/DX2                !
 ! D4    D(4,3,48,33)           53.793          estimate D2E/DX2                !
 ! D5    D(4,3,48,49)          -67.5248         estimate D2E/DX2                !
 ! D6    D(4,3,48,50)          175.1119         estimate D2E/DX2                !
 ! D7    D(31,5,23,12)        -168.2712         estimate D2E/DX2                !
 ! D8    D(31,5,23,33)          15.4045         estimate D2E/DX2                !
 ! D9    D(23,5,31,13)          97.1286         estimate D2E/DX2                !
 ! D10   D(23,5,31,17)         -27.2902         estimate D2E/DX2                !
 ! D11   D(23,5,31,32)        -144.8582         estimate D2E/DX2                !
 ! D12   D(67,6,51,17)        -136.0746         estimate D2E/DX2                !
 ! D13   D(67,6,51,24)          95.2191         estimate D2E/DX2                !
 ! D14   D(67,6,51,52)         -20.9849         estimate D2E/DX2                !
 ! D15   D(51,6,67,68)          61.5486         estimate D2E/DX2                !
 ! D16   D(51,6,67,69)         -58.4347         estimate D2E/DX2                !
 ! D17   D(51,6,67,70)        -178.4186         estimate D2E/DX2                !
 ! D18   D(8,7,28,14)         -175.9085         estimate D2E/DX2                !
 ! D19   D(8,7,28,27)          -57.0023         estimate D2E/DX2                !
 ! D20   D(8,7,28,53)           63.6791         estimate D2E/DX2                !
 ! D21   D(59,9,34,27)         -88.2663         estimate D2E/DX2                !
 ! D22   D(59,9,34,35)          28.744          estimate D2E/DX2                !
 ! D23   D(59,9,34,44)         142.4361         estimate D2E/DX2                !
 ! D24   D(34,9,59,60)        -161.5552         estimate D2E/DX2                !
 ! D25   D(34,9,59,61)          78.4492         estimate D2E/DX2                !
 ! D26   D(34,9,59,62)         -41.531          estimate D2E/DX2                !
 ! D27   D(63,10,46,14)        156.1931         estimate D2E/DX2                !
 ! D28   D(63,10,46,42)        -81.0522         estimate D2E/DX2                !
 ! D29   D(63,10,46,47)         39.5898         estimate D2E/DX2                !
 ! D30   D(46,10,63,64)       -178.3822         estimate D2E/DX2                !
 ! D31   D(46,10,63,65)         61.6433         estimate D2E/DX2                !
 ! D32   D(46,10,63,66)        -58.3732         estimate D2E/DX2                !
 ! D33   D(55,11,21,22)         52.5757         estimate D2E/DX2                !
 ! D34   D(55,11,21,42)        172.9834         estimate D2E/DX2                !
 ! D35   D(55,11,21,53)        -71.2275         estimate D2E/DX2                !
 ! D36   D(21,11,55,56)        179.1557         estimate D2E/DX2                !
 ! D37   D(21,11,55,57)         59.128          estimate D2E/DX2                !
 ! D38   D(21,11,55,58)        -60.8935         estimate D2E/DX2                !
 ! D39   D(27,13,18,19)        -40.0161         estimate D2E/DX2                !
 ! D40   D(27,13,18,20)       -156.235          estimate D2E/DX2                !
 ! D41   D(27,13,18,71)         81.8727         estimate D2E/DX2                !
 ! D42   D(31,13,18,19)        158.3432         estimate D2E/DX2                !
 ! D43   D(31,13,18,20)         42.1243         estimate D2E/DX2                !
 ! D44   D(31,13,18,71)        -79.768          estimate D2E/DX2                !
 ! D45   D(18,13,27,1)         -20.6842         estimate D2E/DX2                !
 ! D46   D(18,13,27,28)         98.5258         estimate D2E/DX2                !
 ! D47   D(18,13,27,34)       -136.6209         estimate D2E/DX2                !
 ! D48   D(31,13,27,1)         140.5201         estimate D2E/DX2                !
 ! D49   D(31,13,27,28)       -100.2698         estimate D2E/DX2                !
 ! D50   D(31,13,27,34)         24.5834         estimate D2E/DX2                !
 ! D51   D(18,13,31,5)          72.2127         estimate D2E/DX2                !
 ! D52   D(18,13,31,17)       -164.2587         estimate D2E/DX2                !
 ! D53   D(18,13,31,32)        -45.8059         estimate D2E/DX2                !
 ! D54   D(27,13,31,5)         -89.5877         estimate D2E/DX2                !
 ! D55   D(27,13,31,17)         33.941          estimate D2E/DX2                !
 ! D56   D(27,13,31,32)        152.3938         estimate D2E/DX2                !
 ! D57   D(15,14,28,7)         -26.6845         estimate D2E/DX2                !
 ! D58   D(15,14,28,27)       -142.2533         estimate D2E/DX2                !
 ! D59   D(15,14,28,53)         90.9317         estimate D2E/DX2                !
 ! D60   D(16,14,28,7)          89.1418         estimate D2E/DX2                !
 ! D61   D(16,14,28,27)        -26.4271         estimate D2E/DX2                !
 ! D62   D(16,14,28,53)       -153.242          estimate D2E/DX2                !
 ! D63   D(46,14,28,7)        -148.7749         estimate D2E/DX2                !
 ! D64   D(46,14,28,27)         95.6563         estimate D2E/DX2                !
 ! D65   D(46,14,28,53)        -31.1587         estimate D2E/DX2                !
 ! D66   D(15,14,46,10)         33.4075         estimate D2E/DX2                !
 ! D67   D(15,14,46,42)        -89.0846         estimate D2E/DX2                !
 ! D68   D(15,14,46,47)        150.0114         estimate D2E/DX2                !
 ! D69   D(16,14,46,10)        -82.4301         estimate D2E/DX2                !
 ! D70   D(16,14,46,42)        155.0778         estimate D2E/DX2                !
 ! D71   D(16,14,46,47)         34.1737         estimate D2E/DX2                !
 ! D72   D(28,14,46,10)        155.4946         estimate D2E/DX2                !
 ! D73   D(28,14,46,42)         33.0025         estimate D2E/DX2                !
 ! D74   D(28,14,46,47)        -87.9016         estimate D2E/DX2                !
 ! D75   D(31,17,29,30)        158.9949         estimate D2E/DX2                !
 ! D76   D(31,17,29,36)         44.2427         estimate D2E/DX2                !
 ! D77   D(31,17,29,53)        -84.3762         estimate D2E/DX2                !
 ! D78   D(44,17,29,30)        -85.0176         estimate D2E/DX2                !
 ! D79   D(44,17,29,36)        160.2302         estimate D2E/DX2                !
 ! D80   D(44,17,29,53)         31.6112         estimate D2E/DX2                !
 ! D81   D(51,17,29,30)         36.0837         estimate D2E/DX2                !
 ! D82   D(51,17,29,36)        -78.6685         estimate D2E/DX2                !
 ! D83   D(51,17,29,53)        152.7125         estimate D2E/DX2                !
 ! D84   D(29,17,31,5)         172.7299         estimate D2E/DX2                !
 ! D85   D(29,17,31,13)         48.7485         estimate D2E/DX2                !
 ! D86   D(29,17,31,32)        -69.7005         estimate D2E/DX2                !
 ! D87   D(44,17,31,5)          52.0329         estimate D2E/DX2                !
 ! D88   D(44,17,31,13)        -71.9486         estimate D2E/DX2                !
 ! D89   D(44,17,31,32)        169.6024         estimate D2E/DX2                !
 ! D90   D(51,17,31,5)         -68.974          estimate D2E/DX2                !
 ! D91   D(51,17,31,13)        167.0446         estimate D2E/DX2                !
 ! D92   D(51,17,31,32)         48.5956         estimate D2E/DX2                !
 ! D93   D(29,17,44,33)        166.9419         estimate D2E/DX2                !
 ! D94   D(29,17,44,34)        -73.778          estimate D2E/DX2                !
 ! D95   D(29,17,44,45)         47.0072         estimate D2E/DX2                !
 ! D96   D(31,17,44,33)        -72.5987         estimate D2E/DX2                !
 ! D97   D(31,17,44,34)         46.6814         estimate D2E/DX2                !
 ! D98   D(31,17,44,45)        167.4666         estimate D2E/DX2                !
 ! D99   D(51,17,44,33)         49.508          estimate D2E/DX2                !
 ! D100  D(51,17,44,34)        168.7881         estimate D2E/DX2                !
 ! D101  D(51,17,44,45)        -70.4267         estimate D2E/DX2                !
 ! D102  D(29,17,51,6)          63.2448         estimate D2E/DX2                !
 ! D103  D(29,17,51,24)       -171.8204         estimate D2E/DX2                !
 ! D104  D(29,17,51,52)        -51.8417         estimate D2E/DX2                !
 ! D105  D(31,17,51,6)         -58.6551         estimate D2E/DX2                !
 ! D106  D(31,17,51,24)         66.2798         estimate D2E/DX2                !
 ! D107  D(31,17,51,52)       -173.7416         estimate D2E/DX2                !
 ! D108  D(44,17,51,6)        -175.3673         estimate D2E/DX2                !
 ! D109  D(44,17,51,24)        -50.4324         estimate D2E/DX2                !
 ! D110  D(44,17,51,52)         69.5462         estimate D2E/DX2                !
 ! D111  D(13,18,71,72)        -64.0862         estimate D2E/DX2                !
 ! D112  D(13,18,71,73)        175.9214         estimate D2E/DX2                !
 ! D113  D(13,18,71,74)         55.9366         estimate D2E/DX2                !
 ! D114  D(19,18,71,72)         57.7996         estimate D2E/DX2                !
 ! D115  D(19,18,71,73)        -62.1929         estimate D2E/DX2                !
 ! D116  D(19,18,71,74)        177.8223         estimate D2E/DX2                !
 ! D117  D(20,18,71,72)        174.0264         estimate D2E/DX2                !
 ! D118  D(20,18,71,73)         54.034          estimate D2E/DX2                !
 ! D119  D(20,18,71,74)        -65.9509         estimate D2E/DX2                !
 ! D120  D(11,21,42,36)        173.2671         estimate D2E/DX2                !
 ! D121  D(11,21,42,43)        -68.7848         estimate D2E/DX2                !
 ! D122  D(11,21,42,46)         55.821          estimate D2E/DX2                !
 ! D123  D(22,21,42,36)        -66.33           estimate D2E/DX2                !
 ! D124  D(22,21,42,43)         51.6181         estimate D2E/DX2                !
 ! D125  D(22,21,42,46)        176.2239         estimate D2E/DX2                !
 ! D126  D(53,21,42,36)         47.9904         estimate D2E/DX2                !
 ! D127  D(53,21,42,43)        165.9385         estimate D2E/DX2                !
 ! D128  D(53,21,42,46)        -69.4557         estimate D2E/DX2                !
 ! D129  D(11,21,53,28)        -51.0699         estimate D2E/DX2                !
 ! D130  D(11,21,53,29)       -175.0871         estimate D2E/DX2                !
 ! D131  D(11,21,53,54)         70.269          estimate D2E/DX2                !
 ! D132  D(22,21,53,28)       -174.8677         estimate D2E/DX2                !
 ! D133  D(22,21,53,29)         61.1151         estimate D2E/DX2                !
 ! D134  D(22,21,53,54)        -53.5289         estimate D2E/DX2                !
 ! D135  D(42,21,53,28)         70.8138         estimate D2E/DX2                !
 ! D136  D(42,21,53,29)        -53.2034         estimate D2E/DX2                !
 ! D137  D(42,21,53,54)       -167.8474         estimate D2E/DX2                !
 ! D138  D(5,23,33,39)          90.2438         estimate D2E/DX2                !
 ! D139  D(5,23,33,44)         -30.5314         estimate D2E/DX2                !
 ! D140  D(5,23,33,48)        -151.8092         estimate D2E/DX2                !
 ! D141  D(12,23,33,39)        -85.9648         estimate D2E/DX2                !
 ! D142  D(12,23,33,44)        153.26           estimate D2E/DX2                !
 ! D143  D(12,23,33,48)         31.9823         estimate D2E/DX2                !
 ! D144  D(25,24,39,33)         63.6837         estimate D2E/DX2                !
 ! D145  D(25,24,39,40)        -57.1876         estimate D2E/DX2                !
 ! D146  D(25,24,39,41)       -175.4478         estimate D2E/DX2                !
 ! D147  D(26,24,39,33)       -176.8793         estimate D2E/DX2                !
 ! D148  D(26,24,39,40)         62.2494         estimate D2E/DX2                !
 ! D149  D(26,24,39,41)        -56.0109         estimate D2E/DX2                !
 ! D150  D(51,24,39,33)        -56.5942         estimate D2E/DX2                !
 ! D151  D(51,24,39,40)       -177.4655         estimate D2E/DX2                !
 ! D152  D(51,24,39,41)         64.2742         estimate D2E/DX2                !
 ! D153  D(25,24,51,6)          56.1504         estimate D2E/DX2                !
 ! D154  D(25,24,51,17)        -67.6598         estimate D2E/DX2                !
 ! D155  D(25,24,51,52)        172.3568         estimate D2E/DX2                !
 ! D156  D(26,24,51,6)         -63.2889         estimate D2E/DX2                !
 ! D157  D(26,24,51,17)        172.9009         estimate D2E/DX2                !
 ! D158  D(26,24,51,52)         52.9176         estimate D2E/DX2                !
 ! D159  D(39,24,51,6)         176.4281         estimate D2E/DX2                !
 ! D160  D(39,24,51,17)         52.6179         estimate D2E/DX2                !
 ! D161  D(39,24,51,52)        -67.3654         estimate D2E/DX2                !
 ! D162  D(1,27,28,7)          -50.3824         estimate D2E/DX2                !
 ! D163  D(1,27,28,14)          62.295          estimate D2E/DX2                !
 ! D164  D(1,27,28,53)        -169.809          estimate D2E/DX2                !
 ! D165  D(13,27,28,7)        -168.5397         estimate D2E/DX2                !
 ! D166  D(13,27,28,14)        -55.8623         estimate D2E/DX2                !
 ! D167  D(13,27,28,53)         72.0337         estimate D2E/DX2                !
 ! D168  D(34,27,28,7)          69.5698         estimate D2E/DX2                !
 ! D169  D(34,27,28,14)       -177.7528         estimate D2E/DX2                !
 ! D170  D(34,27,28,53)        -49.8568         estimate D2E/DX2                !
 ! D171  D(1,27,34,9)           74.0355         estimate D2E/DX2                !
 ! D172  D(1,27,34,35)         -42.9749         estimate D2E/DX2                !
 ! D173  D(1,27,34,44)        -161.9689         estimate D2E/DX2                !
 ! D174  D(13,27,34,9)        -170.2034         estimate D2E/DX2                !
 ! D175  D(13,27,34,35)         72.7862         estimate D2E/DX2                !
 ! D176  D(13,27,34,44)        -46.2078         estimate D2E/DX2                !
 ! D177  D(28,27,34,9)         -46.7543         estimate D2E/DX2                !
 ! D178  D(28,27,34,35)       -163.7647         estimate D2E/DX2                !
 ! D179  D(28,27,34,44)         77.2413         estimate D2E/DX2                !
 ! D180  D(7,28,53,21)          91.5701         estimate D2E/DX2                !
 ! D181  D(7,28,53,29)        -156.6087         estimate D2E/DX2                !
 ! D182  D(7,28,53,54)         -29.7736         estimate D2E/DX2                !
 ! D183  D(14,28,53,21)        -22.3748         estimate D2E/DX2                !
 ! D184  D(14,28,53,29)         89.4465         estimate D2E/DX2                !
 ! D185  D(14,28,53,54)       -143.7184         estimate D2E/DX2                !
 ! D186  D(27,28,53,21)       -149.8675         estimate D2E/DX2                !
 ! D187  D(27,28,53,29)        -38.0463         estimate D2E/DX2                !
 ! D188  D(27,28,53,54)         88.7889         estimate D2E/DX2                !
 ! D189  D(17,29,36,37)        -25.4635         estimate D2E/DX2                !
 ! D190  D(17,29,36,38)         95.2472         estimate D2E/DX2                !
 ! D191  D(17,29,36,42)       -145.1044         estimate D2E/DX2                !
 ! D192  D(30,29,36,37)       -140.2159         estimate D2E/DX2                !
 ! D193  D(30,29,36,38)        -19.5052         estimate D2E/DX2                !
 ! D194  D(30,29,36,42)        100.1432         estimate D2E/DX2                !
 ! D195  D(53,29,36,37)        110.2589         estimate D2E/DX2                !
 ! D196  D(53,29,36,38)       -129.0304         estimate D2E/DX2                !
 ! D197  D(53,29,36,42)         -9.382          estimate D2E/DX2                !
 ! D198  D(17,29,53,21)        171.6749         estimate D2E/DX2                !
 ! D199  D(17,29,53,28)         53.1699         estimate D2E/DX2                !
 ! D200  D(17,29,53,54)        -73.6689         estimate D2E/DX2                !
 ! D201  D(30,29,53,21)        -71.6971         estimate D2E/DX2                !
 ! D202  D(30,29,53,28)        169.7978         estimate D2E/DX2                !
 ! D203  D(30,29,53,54)         42.9591         estimate D2E/DX2                !
 ! D204  D(36,29,53,21)         37.8266         estimate D2E/DX2                !
 ! D205  D(36,29,53,28)        -80.6784         estimate D2E/DX2                !
 ! D206  D(36,29,53,54)        152.4829         estimate D2E/DX2                !
 ! D207  D(23,33,39,24)        -56.7004         estimate D2E/DX2                !
 ! D208  D(23,33,39,40)         64.1768         estimate D2E/DX2                !
 ! D209  D(23,33,39,41)       -177.5691         estimate D2E/DX2                !
 ! D210  D(44,33,39,24)         61.8715         estimate D2E/DX2                !
 ! D211  D(44,33,39,40)       -177.2513         estimate D2E/DX2                !
 ! D212  D(44,33,39,41)        -58.9972         estimate D2E/DX2                !
 ! D213  D(48,33,39,24)       -176.2161         estimate D2E/DX2                !
 ! D214  D(48,33,39,40)        -55.3389         estimate D2E/DX2                !
 ! D215  D(48,33,39,41)         62.9152         estimate D2E/DX2                !
 ! D216  D(23,33,44,17)         60.5096         estimate D2E/DX2                !
 ! D217  D(23,33,44,34)        -60.2259         estimate D2E/DX2                !
 ! D218  D(23,33,44,45)       -179.5641         estimate D2E/DX2                !
 ! D219  D(39,33,44,17)        -56.9336         estimate D2E/DX2                !
 ! D220  D(39,33,44,34)       -177.6691         estimate D2E/DX2                !
 ! D221  D(39,33,44,45)         62.9927         estimate D2E/DX2                !
 ! D222  D(48,33,44,17)       -177.8254         estimate D2E/DX2                !
 ! D223  D(48,33,44,34)         61.4391         estimate D2E/DX2                !
 ! D224  D(48,33,44,45)        -57.8991         estimate D2E/DX2                !
 ! D225  D(23,33,48,3)         -62.1721         estimate D2E/DX2                !
 ! D226  D(23,33,48,49)         59.1487         estimate D2E/DX2                !
 ! D227  D(23,33,48,50)        176.5122         estimate D2E/DX2                !
 ! D228  D(39,33,48,3)          54.6428         estimate D2E/DX2                !
 ! D229  D(39,33,48,49)        175.9635         estimate D2E/DX2                !
 ! D230  D(39,33,48,50)        -66.6729         estimate D2E/DX2                !
 ! D231  D(44,33,48,3)         177.5731         estimate D2E/DX2                !
 ! D232  D(44,33,48,49)        -61.1061         estimate D2E/DX2                !
 ! D233  D(44,33,48,50)         56.2574         estimate D2E/DX2                !
 ! D234  D(9,34,44,17)         135.8727         estimate D2E/DX2                !
 ! D235  D(9,34,44,33)        -104.2584         estimate D2E/DX2                !
 ! D236  D(9,34,44,45)          15.088          estimate D2E/DX2                !
 ! D237  D(27,34,44,17)          8.5568         estimate D2E/DX2                !
 ! D238  D(27,34,44,33)        128.4256         estimate D2E/DX2                !
 ! D239  D(27,34,44,45)       -112.228          estimate D2E/DX2                !
 ! D240  D(35,34,44,17)       -110.4363         estimate D2E/DX2                !
 ! D241  D(35,34,44,33)          9.4325         estimate D2E/DX2                !
 ! D242  D(35,34,44,45)        128.7789         estimate D2E/DX2                !
 ! D243  D(29,36,42,21)        -23.505          estimate D2E/DX2                !
 ! D244  D(29,36,42,43)       -141.4598         estimate D2E/DX2                !
 ! D245  D(29,36,42,46)         95.3152         estimate D2E/DX2                !
 ! D246  D(37,36,42,21)       -143.1485         estimate D2E/DX2                !
 ! D247  D(37,36,42,43)         98.8967         estimate D2E/DX2                !
 ! D248  D(37,36,42,46)        -24.3283         estimate D2E/DX2                !
 ! D249  D(38,36,42,21)         96.1445         estimate D2E/DX2                !
 ! D250  D(38,36,42,43)        -21.8103         estimate D2E/DX2                !
 ! D251  D(38,36,42,46)       -145.0352         estimate D2E/DX2                !
 ! D252  D(21,42,46,10)        -99.3304         estimate D2E/DX2                !
 ! D253  D(21,42,46,14)         19.1297         estimate D2E/DX2                !
 ! D254  D(21,42,46,47)        140.0305         estimate D2E/DX2                !
 ! D255  D(36,42,46,10)        148.5031         estimate D2E/DX2                !
 ! D256  D(36,42,46,14)        -93.0368         estimate D2E/DX2                !
 ! D257  D(36,42,46,47)         27.8641         estimate D2E/DX2                !
 ! D258  D(43,42,46,10)         25.2794         estimate D2E/DX2                !
 ! D259  D(43,42,46,14)        143.7395         estimate D2E/DX2                !
 ! D260  D(43,42,46,47)        -95.3597         estimate D2E/DX2                !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04
 Number of steps in this run=    444 maximum allowed number of steps=    444.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C25H39NO9
 Framework group  C1[X(C25H39NO9)]
 Deg. of freedom   216
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -0.293361   -2.573366    1.359893
      2          1           0       -0.774556   -3.122427    0.986485
      3          8           0        5.294919   -1.037837   -0.890991
      4          1           0        5.423183   -0.953095   -0.085545
      5          8           0        2.206264    0.532193    1.709198
      6          8           0        0.745720    3.455213   -0.039608
      7          8           0       -1.736355   -2.532918   -0.943075
      8          1           0       -1.077926   -2.712324   -1.397595
      9          8           0        0.954649   -2.407306   -1.376623
     10          8           0       -4.683508    0.132210    1.171185
     11          8           0       -3.846338   -0.410148   -1.923518
     12          8           0        4.224537   -0.329478    1.555798
     13          7           0       -0.085814   -0.258921    1.505571
     14          6           0       -2.786914   -1.135306    0.611374
     15          1           0       -3.503917   -1.632508    0.187729
     16          1           0       -2.606110   -1.560188    1.464410
     17          6           0        0.792390    1.053851   -0.320810
     18          6           0       -0.485458   -0.391472    2.916572
     19          1           0       -1.305466   -0.908222    2.953855
     20          1           0       -0.683657    0.493094    3.261593
     21          6           0       -2.782109    0.479914   -1.607032
     22          1           0       -2.686605    1.129368   -2.334634
     23          6           0        3.209920    0.030930    0.989471
     24          6           0        2.949337    2.529741   -0.405405
     25          1           0        3.104092    2.532339    0.552240
     26          1           0        3.291280    3.359648   -0.773182
     27          6           0       -0.225602   -1.397119    0.578246
     28          6           0       -1.526695   -1.270313   -0.267057
     29          6           0       -0.645409    1.138516   -0.912854
     30          1           0       -0.535190    1.630607   -1.753256
     31          6           0        0.763717    0.793745    1.180135
     32          1           0        0.423916    1.601341    1.619108
     33          6           0        3.075274    0.008952   -0.533011
     34          6           0        1.063996   -1.478748   -0.286195
     35          1           0        1.774537   -1.814607    0.299322
     36          6           0       -1.688230    1.971313   -0.108678
     37          1           0       -1.448087    2.006205    0.830528
     38          1           0       -1.741259    2.877156   -0.451537
     39          6           0        3.658670    1.340688   -1.047404
     40          1           0        4.605701    1.379538   -0.841437
     41          1           0        3.558524    1.386527   -2.011145
     42          6           0       -3.032111    1.235765   -0.300976
     43          1           0       -3.769491    1.873565   -0.400718
     44          6           0        1.578819   -0.143479   -0.892166
     45          1           0        1.477101   -0.166171   -1.866583
     46          6           0       -3.287276    0.277275    0.883206
     47          1           0       -2.833777    0.627187    1.678395
     48          6           0        3.891484   -1.150182   -1.140942
     49          1           0        3.571605   -1.988327   -0.772297
     50          1           0        3.742657   -1.172091   -2.099219
     51          6           0        1.466755    2.405499   -0.692271
     52          1           0        1.348431    2.531161   -1.656945
     53          6           0       -1.398666   -0.151653   -1.316787
     54          1           0       -1.018030   -0.513741   -2.144003
     55          6           0       -3.694602   -0.992710   -3.208351
     56          1           0       -4.424388   -1.593881   -3.375145
     57          1           0       -2.866623   -1.476384   -3.244888
     58          1           0       -3.691320   -0.301319   -3.874635
     59          6           0        1.319046   -3.766993   -1.085046
     60          1           0        1.491844   -4.234823   -1.905112
     61          1           0        0.599988   -4.197212   -0.616468
     62          1           0        2.108070   -3.776401   -0.538465
     63          6           0       -5.194219    1.204111    1.951399
     64          1           0       -6.123218    1.049477    2.138731
     65          1           0       -5.098688    2.027071    1.466282
     66          1           0       -4.706651    1.260516    2.776269
     67          6           0        0.511886    4.563411   -0.892940
     68          1           0       -0.022054    4.284537   -1.640204
     69          1           0        1.351157    4.905928   -1.209307
     70          1           0        0.049170    5.249401   -0.406619
     71          6           0        0.535280   -1.046555    3.836866
     72          1           0        0.673738   -1.956457    3.564722
     73          1           0        0.209506   -1.028441    4.739761
     74          1           0        1.365296   -0.567186    3.786375
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.1892791           0.1079141           0.0977026
 Standard basis: def2SVPP (5D, 7F)
 There are   603 symmetry adapted cartesian basis functions of A   symmetry.
 There are   568 symmetry adapted basis functions of A   symmetry.
   568 basis functions,  1031 primitive gaussians,   603 cartesian basis functions
   134 alpha electrons      134 beta electrons
       nuclear repulsion energy      4795.3497796684 Hartrees.
 NAtoms=   74 NActive=   74 NUniq=   74 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Nuclear repulsion after empirical dispersion term =     4795.2517559210 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : C-PCM.
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : On-the-fly selection.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   74.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Chloroform, Eps=   4.711300 Eps(inf)=   2.090627
 ------------------------------------------------------------------------------
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   41616 NPrTT=  166748 LenC2=   38247 LenP2D=  100710.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   568 RedAO= T EigKep=  2.93D-04  NBF=   568
 NBsUse=   568 1.00D-06 EigRej= -1.00D+00 NBFU=   568
 ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor= 4639 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor= 4639 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Inv3:  Mode=1 IEnd=    44006700.
 Iteration    1 A*A^-1 deviation from unit magnitude is 8.22D-15 for   3827.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.44D-15 for   3795    303.
 Iteration    1 A^-1*A deviation from unit magnitude is 8.22D-15 for   3827.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.76D-15 for   3151   2754.
 Error on total polarization charges =  0.00747
 SCF Done:  E(RwB97XD) =  -1705.45550380     A.U. after   13 cycles
            NFock= 13  Conv=0.73D-08     -V/T= 2.0042

 **********************************************************************

            Population analysis using the SCF Density.

 **********************************************************************

 Orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A)
 The electronic state is 1-A.
 Alpha  occ. eigenvalues --  -19.29459 -19.27618 -19.25578 -19.25519 -19.24737
 Alpha  occ. eigenvalues --  -19.24653 -19.24216 -19.24114 -19.22785 -14.45682
 Alpha  occ. eigenvalues --  -10.43257 -10.39734 -10.38308 -10.36042 -10.35014
 Alpha  occ. eigenvalues --  -10.33707 -10.32719 -10.32632 -10.32537 -10.32230
 Alpha  occ. eigenvalues --  -10.31939 -10.30809 -10.30142 -10.29616 -10.29389
 Alpha  occ. eigenvalues --  -10.29273 -10.28727 -10.28257 -10.28234 -10.27564
 Alpha  occ. eigenvalues --  -10.27270 -10.26258 -10.26026 -10.25268 -10.22415
 Alpha  occ. eigenvalues --   -1.19053  -1.18285  -1.14466  -1.13642  -1.13187
 Alpha  occ. eigenvalues --   -1.12821  -1.11803  -1.10973  -1.10438  -1.04096
 Alpha  occ. eigenvalues --   -0.97462  -0.95811  -0.90982  -0.90651  -0.88399
 Alpha  occ. eigenvalues --   -0.86639  -0.86129  -0.85115  -0.82966  -0.82326
 Alpha  occ. eigenvalues --   -0.81562  -0.80201  -0.78739  -0.78513  -0.77873
 Alpha  occ. eigenvalues --   -0.75371  -0.74383  -0.73754  -0.72739  -0.72519
 Alpha  occ. eigenvalues --   -0.70661  -0.69872  -0.67480  -0.66332  -0.65073
 Alpha  occ. eigenvalues --   -0.64022  -0.63345  -0.62101  -0.61779  -0.61112
 Alpha  occ. eigenvalues --   -0.60759  -0.60121  -0.58822  -0.58519  -0.58373
 Alpha  occ. eigenvalues --   -0.57451  -0.57114  -0.57011  -0.56628  -0.56212
 Alpha  occ. eigenvalues --   -0.56058  -0.55822  -0.55422  -0.55145  -0.54418
 Alpha  occ. eigenvalues --   -0.54102  -0.54004  -0.53674  -0.53261  -0.52704
 Alpha  occ. eigenvalues --   -0.52213  -0.52020  -0.50739  -0.50456  -0.50031
 Alpha  occ. eigenvalues --   -0.49334  -0.49007  -0.47663  -0.47500  -0.47126
 Alpha  occ. eigenvalues --   -0.46834  -0.46514  -0.46287  -0.45942  -0.45168
 Alpha  occ. eigenvalues --   -0.44845  -0.44395  -0.43753  -0.43662  -0.43248
 Alpha  occ. eigenvalues --   -0.43041  -0.42338  -0.42229  -0.41233  -0.40960
 Alpha  occ. eigenvalues --   -0.40466  -0.40075  -0.39613  -0.39162  -0.38780
 Alpha  occ. eigenvalues --   -0.38304  -0.37119  -0.36019  -0.35578  -0.35508
 Alpha  occ. eigenvalues --   -0.33985  -0.33618  -0.32595  -0.30701
 Alpha virt. eigenvalues --    0.07655   0.13086   0.13975   0.14662   0.15791
 Alpha virt. eigenvalues --    0.15904   0.16550   0.17542   0.17642   0.17873
 Alpha virt. eigenvalues --    0.18077   0.18209   0.19154   0.19309   0.19966
 Alpha virt. eigenvalues --    0.20313   0.20715   0.20851   0.21373   0.21809
 Alpha virt. eigenvalues --    0.21968   0.22133   0.22753   0.22935   0.23073
 Alpha virt. eigenvalues --    0.23342   0.23754   0.23927   0.24227   0.24663
 Alpha virt. eigenvalues --    0.25092   0.25131   0.25455   0.25914   0.26084
 Alpha virt. eigenvalues --    0.26320   0.26433   0.27120   0.27599   0.27653
 Alpha virt. eigenvalues --    0.28052   0.28417   0.28614   0.28760   0.29311
 Alpha virt. eigenvalues --    0.29850   0.29940   0.30095   0.30851   0.30938
 Alpha virt. eigenvalues --    0.31339   0.31641   0.32248   0.32348   0.32690
 Alpha virt. eigenvalues --    0.33110   0.33511   0.34282   0.34364   0.35052
 Alpha virt. eigenvalues --    0.35148   0.35659   0.36046   0.36464   0.37027
 Alpha virt. eigenvalues --    0.37554   0.37787   0.39038   0.39135   0.40054
 Alpha virt. eigenvalues --    0.41062   0.41280   0.42376   0.42757   0.42921
 Alpha virt. eigenvalues --    0.43804   0.44612   0.46551   0.46870   0.47538
 Alpha virt. eigenvalues --    0.51861   0.52674   0.53548   0.54399   0.54795
 Alpha virt. eigenvalues --    0.55107   0.55556   0.55726   0.55961   0.56339
 Alpha virt. eigenvalues --    0.56667   0.56911   0.57746   0.58141   0.58820
 Alpha virt. eigenvalues --    0.58871   0.59575   0.60350   0.60709   0.61590
 Alpha virt. eigenvalues --    0.62033   0.63165   0.63764   0.63867   0.64526
 Alpha virt. eigenvalues --    0.65679   0.66175   0.66893   0.67076   0.67640
 Alpha virt. eigenvalues --    0.68357   0.68764   0.69189   0.69373   0.70486
 Alpha virt. eigenvalues --    0.71108   0.71393   0.71816   0.72416   0.73028
 Alpha virt. eigenvalues --    0.73706   0.74660   0.75139   0.75343   0.75926
 Alpha virt. eigenvalues --    0.76145   0.76986   0.77441   0.77900   0.78317
 Alpha virt. eigenvalues --    0.78752   0.79336   0.79832   0.80264   0.80764
 Alpha virt. eigenvalues --    0.81426   0.81953   0.82141   0.82900   0.82971
 Alpha virt. eigenvalues --    0.83169   0.83949   0.84182   0.84822   0.84986
 Alpha virt. eigenvalues --    0.85377   0.85554   0.86506   0.86554   0.87144
 Alpha virt. eigenvalues --    0.87398   0.87664   0.87865   0.88514   0.88703
 Alpha virt. eigenvalues --    0.88863   0.89400   0.89588   0.89923   0.90267
 Alpha virt. eigenvalues --    0.90463   0.90843   0.91156   0.91592   0.91976
 Alpha virt. eigenvalues --    0.92291   0.92304   0.92984   0.93110   0.93379
 Alpha virt. eigenvalues --    0.93975   0.94847   0.95093   0.95662   0.96247
 Alpha virt. eigenvalues --    0.96585   0.97001   0.97452   0.97812   0.98395
 Alpha virt. eigenvalues --    0.98626   0.99281   0.99627   1.00074   1.00315
 Alpha virt. eigenvalues --    1.01274   1.02199   1.03545   1.04067   1.04317
 Alpha virt. eigenvalues --    1.06029   1.06638   1.07943   1.08638   1.10022
 Alpha virt. eigenvalues --    1.10425   1.11172   1.11858   1.14056   1.15009
 Alpha virt. eigenvalues --    1.15789   1.16325   1.17387   1.18987   1.19079
 Alpha virt. eigenvalues --    1.20726   1.21141   1.21820   1.22423   1.22711
 Alpha virt. eigenvalues --    1.23625   1.24370   1.25256   1.26128   1.27038
 Alpha virt. eigenvalues --    1.27585   1.28308   1.29088   1.29694   1.30669
 Alpha virt. eigenvalues --    1.31191   1.32110   1.32629   1.33539   1.34346
 Alpha virt. eigenvalues --    1.34938   1.35945   1.36741   1.37419   1.38391
 Alpha virt. eigenvalues --    1.39764   1.40736   1.41778   1.42229   1.43997
 Alpha virt. eigenvalues --    1.44393   1.45269   1.46139   1.46961   1.47947
 Alpha virt. eigenvalues --    1.48605   1.51423   1.51534   1.53179   1.54265
 Alpha virt. eigenvalues --    1.56087   1.57369   1.57560   1.59059   1.59742
 Alpha virt. eigenvalues --    1.61627   1.62965   1.64380   1.65073   1.65784
 Alpha virt. eigenvalues --    1.67065   1.67996   1.68804   1.70615   1.72139
 Alpha virt. eigenvalues --    1.72949   1.73058   1.73847   1.75213   1.75545
 Alpha virt. eigenvalues --    1.76304   1.76978   1.77983   1.79449   1.79786
 Alpha virt. eigenvalues --    1.81264   1.81648   1.83265   1.84727   1.85062
 Alpha virt. eigenvalues --    1.86028   1.86621   1.87496   1.88295   1.88851
 Alpha virt. eigenvalues --    1.89332   1.90100   1.91552   1.92712   1.92922
 Alpha virt. eigenvalues --    1.93570   1.93859   1.95398   1.95974   1.96703
 Alpha virt. eigenvalues --    1.97355   1.98608   1.99889   2.01295   2.01977
 Alpha virt. eigenvalues --    2.02647   2.03012   2.03648   2.04636   2.04894
 Alpha virt. eigenvalues --    2.05810   2.06629   2.07124   2.07929   2.08825
 Alpha virt. eigenvalues --    2.09151   2.10630   2.11756   2.11882   2.12835
 Alpha virt. eigenvalues --    2.13618   2.13894   2.15213   2.16426   2.17134
 Alpha virt. eigenvalues --    2.17793   2.17998   2.18206   2.18755   2.19233
 Alpha virt. eigenvalues --    2.20576   2.21183   2.22563   2.23968   2.25583
 Alpha virt. eigenvalues --    2.26275   2.27588   2.27759   2.30028   2.30404
 Alpha virt. eigenvalues --    2.31477   2.32239   2.32805   2.33182   2.33846
 Alpha virt. eigenvalues --    2.34261   2.34279   2.34738   2.35249   2.35449
 Alpha virt. eigenvalues --    2.36412   2.36516   2.37589   2.39006   2.40361
 Alpha virt. eigenvalues --    2.41387   2.41793   2.43480   2.43713   2.45170
 Alpha virt. eigenvalues --    2.45346   2.47261   2.49264   2.50560   2.50849
 Alpha virt. eigenvalues --    2.51710   2.52529   2.54630   2.56050   2.57865
 Alpha virt. eigenvalues --    2.59197   2.61069   2.62106   2.63558   2.65038
 Alpha virt. eigenvalues --    2.66538   2.67752   2.69113   2.69939   2.70094
 Alpha virt. eigenvalues --    2.72248   2.72587   2.72851   2.75407   2.76238
 Alpha virt. eigenvalues --    2.76839   2.77102   2.78585   2.79014   2.79555
 Alpha virt. eigenvalues --    2.81206   2.82157   2.83332   2.84797   2.85246
 Alpha virt. eigenvalues --    2.85692   2.87340   2.89395   2.90893   2.91695
 Alpha virt. eigenvalues --    2.92111   2.93858   2.94691   2.96169   2.97580
 Alpha virt. eigenvalues --    2.97616   2.98228   2.99885   3.01137   3.03395
 Alpha virt. eigenvalues --    3.05062   3.06199   3.07502   3.07878   3.08208
 Alpha virt. eigenvalues --    3.09142   3.09801   3.10972   3.12071   3.13336
 Alpha virt. eigenvalues --    3.14927   3.15755   3.16985   3.23934   3.27407
 Alpha virt. eigenvalues --    3.27662   3.28298   3.31393   3.33876   3.36598
 Alpha virt. eigenvalues --    3.37588   3.37875   3.38119   3.39218   3.49339
 Alpha virt. eigenvalues --    3.50527   3.57537   3.59416   3.60886   3.61757
 Alpha virt. eigenvalues --    3.63356   3.65082   3.71042   3.75475
          Condensed to atoms (all electrons):
 Mulliken charges:
               1
     1  O   -0.386172
     2  H    0.283330
     3  O   -0.484649
     4  H    0.265864
     5  O   -0.354764
     6  O   -0.455359
     7  O   -0.448374
     8  H    0.271275
     9  O   -0.475197
    10  O   -0.459269
    11  O   -0.435736
    12  O   -0.280402
    13  N   -0.395019
    14  C    0.212301
    15  H    0.032100
    16  H    0.038867
    17  C   -0.258255
    18  C   -0.005937
    19  H    0.079911
    20  H    0.076231
    21  C    0.181474
    22  H    0.029703
    23  C    0.283787
    24  C    0.081619
    25  H    0.057349
    26  H    0.061931
    27  C    0.084140
    28  C   -0.015401
    29  C   -0.067706
    30  H    0.026622
    31  C    0.334679
    32  H    0.062703
    33  C   -0.519113
    34  C    0.277699
    35  H    0.038951
    36  C    0.115498
    37  H    0.039748
    38  H    0.051580
    39  C    0.051740
    40  H    0.065413
    41  H    0.054846
    42  C   -0.152639
    43  H    0.031992
    44  C    0.021995
    45  H    0.037354
    46  C    0.115611
    47  H    0.030621
    48  C    0.336400
    49  H    0.046647
    50  H    0.059705
    51  C    0.107691
    52  H    0.034412
    53  C   -0.067144
    54  H    0.028419
    55  C    0.086791
    56  H    0.086683
    57  H    0.052465
    58  H    0.053783
    59  C    0.046669
    60  H    0.096928
    61  H    0.069611
    62  H    0.092790
    63  C    0.065360
    64  H    0.087387
    65  H    0.060882
    66  H    0.058503
    67  C    0.060498
    68  H    0.070117
    69  H    0.072257
    70  H    0.091828
    71  C   -0.115836
    72  H    0.072154
    73  H    0.069230
    74  H    0.072825
 Sum of Mulliken charges =  -0.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  O   -0.102842
     3  O   -0.218785
     5  O   -0.354764
     6  O   -0.455359
     7  O   -0.177099
     9  O   -0.475197
    10  O   -0.459269
    11  O   -0.435736
    12  O   -0.280402
    13  N   -0.395019
    14  C    0.283268
    17  C   -0.258255
    18  C    0.150205
    21  C    0.211176
    23  C    0.283787
    24  C    0.200899
    27  C    0.084140
    28  C   -0.015401
    29  C   -0.041084
    31  C    0.397382
    33  C   -0.519113
    34  C    0.316650
    36  C    0.206826
    39  C    0.171999
    42  C   -0.120648
    44  C    0.059349
    46  C    0.146233
    48  C    0.442753
    51  C    0.142103
    53  C   -0.038725
    55  C    0.279723
    59  C    0.305999
    63  C    0.272133
    67  C    0.294701
    71  C    0.098373
 Electronic spatial extent (au):  <R**2>=          12903.0879
 Charge=              0.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -2.8970    Y=              3.7681    Z=             -4.5860  Tot=              6.6048
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=           -250.6107   YY=           -181.7244   ZZ=           -197.1429
   XY=             -6.1734   XZ=            -12.1334   YZ=             -2.2710
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -40.7847   YY=             28.1016   ZZ=             12.6831
   XY=             -6.1734   XZ=            -12.1334   YZ=             -2.2710
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=           -126.1600  YYY=             -9.9013  ZZZ=            -30.1904  XYY=             15.9676
  XXY=             74.7679  XXZ=              4.0330  XZZ=            -70.8502  YZZ=              6.8306
  YYZ=            -41.1208  XYZ=            -21.2821
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=         -10171.0238 YYYY=          -3579.7856 ZZZZ=          -2869.3231 XXXY=             -8.9499
 XXXZ=            -43.0219 YYYX=            -66.4669 YYYZ=            -32.7063 ZZZX=              0.1411
 ZZZY=             63.4788 XXYY=          -2095.4838 XXZZ=          -1979.3539 YYZZ=          -1150.9179
 XXYZ=             33.7988 YYXZ=            -46.6382 ZZXY=             19.0361
 N-N= 4.795251755921D+03 E-N=-1.357363607860D+04  KE= 1.698348800969D+03
 ******************************Gaussian NBO Version 3.1******************************
             N A T U R A L   A T O M I C   O R B I T A L   A N D
          N A T U R A L   B O N D   O R B I T A L   A N A L Y S I S
 ******************************Gaussian NBO Version 3.1******************************
       /RESON  / : Allow strongly delocalized NBO set

 Analyzing the SCF density

 Job title: ANUVUD                                                          

 Storage needed:    984942 in NPA,   1297690 in NBO (7489294888 available)


 NATURAL POPULATIONS:  Natural atomic orbital occupancies 
                                                          
   NAO  Atom  No  lang   Type(AO)    Occupancy      Energy
 ----------------------------------------------------------
     1    O    1  S      Cor( 1S)     1.99970     -19.02374
     2    O    1  S      Val( 2S)     1.58514      -0.89694
     3    O    1  S      Ryd( 3S)     0.00185       1.68158
     4    O    1  px     Val( 2p)     1.83145      -0.37604
     5    O    1  px     Ryd( 3p)     0.00483       1.29407
     6    O    1  py     Val( 2p)     1.49262      -0.33261
     7    O    1  py     Ryd( 3p)     0.00495       1.30713
     8    O    1  pz     Val( 2p)     1.78591      -0.39179
     9    O    1  pz     Ryd( 3p)     0.00170       1.34548
    10    O    1  dxy    Ryd( 3d)     0.00073       3.07337
    11    O    1  dxz    Ryd( 3d)     0.00129       2.98174
    12    O    1  dyz    Ryd( 3d)     0.00136       3.12022
    13    O    1  dx2y2  Ryd( 3d)     0.00051       2.90141
    14    O    1  dz2    Ryd( 3d)     0.00121       2.82155
 
    15    H    2  S      Val( 1S)     0.56832       0.30440
    16    H    2  S      Ryd( 2S)     0.00338       0.52688
 
    17    O    3  S      Cor( 1S)     1.99974     -19.02087
    18    O    3  S      Val( 2S)     1.60877      -0.87102
    19    O    3  S      Ryd( 3S)     0.00190       1.54609
    20    O    3  px     Val( 2p)     1.53739      -0.33002
    21    O    3  px     Ryd( 3p)     0.00208       1.27437
    22    O    3  py     Val( 2p)     1.95622      -0.37570
    23    O    3  py     Ryd( 3p)     0.00287       1.19732
    24    O    3  pz     Val( 2p)     1.59921      -0.29769
    25    O    3  pz     Ryd( 3p)     0.00562       1.30272
    26    O    3  dxy    Ryd( 3d)     0.00052       2.84520
    27    O    3  dxz    Ryd( 3d)     0.00104       2.81442
    28    O    3  dyz    Ryd( 3d)     0.00082       2.71313
    29    O    3  dx2y2  Ryd( 3d)     0.00079       3.07690
    30    O    3  dz2    Ryd( 3d)     0.00190       3.31959
 
    31    H    4  S      Val( 1S)     0.57334       0.32720
    32    H    4  S      Ryd( 2S)     0.00287       0.49853
 
    33    O    5  S      Cor( 1S)     1.99963     -19.09594
    34    O    5  S      Val( 2S)     1.61447      -0.92231
    35    O    5  S      Ryd( 3S)     0.00218       1.77425
    36    O    5  px     Val( 2p)     1.46440      -0.36291
    37    O    5  px     Ryd( 3p)     0.00108       1.65383
    38    O    5  py     Val( 2p)     1.73671      -0.38634
    39    O    5  py     Ryd( 3p)     0.00135       1.35287
    40    O    5  pz     Val( 2p)     1.79284      -0.40632
    41    O    5  pz     Ryd( 3p)     0.00293       1.37289
    42    O    5  dxy    Ryd( 3d)     0.00031       2.96616
    43    O    5  dxz    Ryd( 3d)     0.00126       3.15724
    44    O    5  dyz    Ryd( 3d)     0.00099       2.87051
    45    O    5  dx2y2  Ryd( 3d)     0.00043       2.99109
    46    O    5  dz2    Ryd( 3d)     0.00084       2.86881
 
    47    O    6  S      Cor( 1S)     1.99974     -19.06882
    48    O    6  S      Val( 2S)     1.60994      -0.88658
    49    O    6  S      Ryd( 3S)     0.00091       1.66324
    50    O    6  px     Val( 2p)     1.82797      -0.36066
    51    O    6  px     Ryd( 3p)     0.00247       1.39608
    52    O    6  py     Val( 2p)     1.45627      -0.31470
    53    O    6  py     Ryd( 3p)     0.00157       1.56044
    54    O    6  pz     Val( 2p)     1.73637      -0.36775
    55    O    6  pz     Ryd( 3p)     0.00133       1.31509
    56    O    6  dxy    Ryd( 3d)     0.00043       3.02293
    57    O    6  dxz    Ryd( 3d)     0.00098       2.89321
    58    O    6  dyz    Ryd( 3d)     0.00124       3.18726
    59    O    6  dx2y2  Ryd( 3d)     0.00034       2.98064
    60    O    6  dz2    Ryd( 3d)     0.00099       2.87110
 
    61    O    7  S      Cor( 1S)     1.99972     -19.01175
    62    O    7  S      Val( 2S)     1.59773      -0.88780
    63    O    7  S      Ryd( 3S)     0.00211       1.67845
    64    O    7  px     Val( 2p)     1.74472      -0.34960
    65    O    7  px     Ryd( 3p)     0.00429       1.36089
    66    O    7  py     Val( 2p)     1.63167      -0.35644
    67    O    7  py     Ryd( 3p)     0.00304       1.27248
    68    O    7  pz     Val( 2p)     1.73851      -0.34975
    69    O    7  pz     Ryd( 3p)     0.00486       1.30754
    70    O    7  dxy    Ryd( 3d)     0.00108       2.86859
    71    O    7  dxz    Ryd( 3d)     0.00148       3.10156
    72    O    7  dyz    Ryd( 3d)     0.00052       3.02680
    73    O    7  dx2y2  Ryd( 3d)     0.00141       3.10273
    74    O    7  dz2    Ryd( 3d)     0.00046       2.82106
 
    75    H    8  S      Val( 1S)     0.56964       0.31970
    76    H    8  S      Ryd( 2S)     0.00328       0.60076
 
    77    O    9  S      Cor( 1S)     1.99974     -19.09217
    78    O    9  S      Val( 2S)     1.61425      -0.90735
    79    O    9  S      Ryd( 3S)     0.00099       1.67162
    80    O    9  px     Val( 2p)     1.91044      -0.39050
    81    O    9  px     Ryd( 3p)     0.00247       1.37186
    82    O    9  py     Val( 2p)     1.41385      -0.32816
    83    O    9  py     Ryd( 3p)     0.00107       1.62842
    84    O    9  pz     Val( 2p)     1.70068      -0.37911
    85    O    9  pz     Ryd( 3p)     0.00156       1.26533
    86    O    9  dxy    Ryd( 3d)     0.00033       2.90326
    87    O    9  dxz    Ryd( 3d)     0.00074       2.83828
    88    O    9  dyz    Ryd( 3d)     0.00114       3.12990
    89    O    9  dx2y2  Ryd( 3d)     0.00051       3.02701
    90    O    9  dz2    Ryd( 3d)     0.00104       2.93628
 
    91    O   10  S      Cor( 1S)     1.99974     -19.05738
    92    O   10  S      Val( 2S)     1.61716      -0.87352
    93    O   10  S      Ryd( 3S)     0.00085       1.67457
    94    O   10  px     Val( 2p)     1.50165      -0.31510
    95    O   10  px     Ryd( 3p)     0.00120       1.40235
    96    O   10  py     Val( 2p)     1.70497      -0.34001
    97    O   10  py     Ryd( 3p)     0.00175       1.37600
    98    O   10  pz     Val( 2p)     1.79715      -0.34049
    99    O   10  pz     Ryd( 3p)     0.00239       1.38933
   100    O   10  dxy    Ryd( 3d)     0.00086       2.94926
   101    O   10  dxz    Ryd( 3d)     0.00049       2.96164
   102    O   10  dyz    Ryd( 3d)     0.00089       3.01901
   103    O   10  dx2y2  Ryd( 3d)     0.00117       3.12983
   104    O   10  dz2    Ryd( 3d)     0.00061       2.91024
 
   105    O   11  S      Cor( 1S)     1.99973     -19.05913
   106    O   11  S      Val( 2S)     1.60680      -0.87423
   107    O   11  S      Ryd( 3S)     0.00083       1.67319
   108    O   11  px     Val( 2p)     1.72199      -0.35208
   109    O   11  px     Ryd( 3p)     0.00188       1.27153
   110    O   11  py     Val( 2p)     1.70700      -0.33473
   111    O   11  py     Ryd( 3p)     0.00178       1.40243
   112    O   11  pz     Val( 2p)     1.57787      -0.32304
   113    O   11  pz     Ryd( 3p)     0.00166       1.52345
   114    O   11  dxy    Ryd( 3d)     0.00095       3.07692
   115    O   11  dxz    Ryd( 3d)     0.00084       2.91592
   116    O   11  dyz    Ryd( 3d)     0.00064       3.01857
   117    O   11  dx2y2  Ryd( 3d)     0.00065       2.88216
   118    O   11  dz2    Ryd( 3d)     0.00100       3.08522
 
   119    O   12  S      Cor( 1S)     1.99970     -18.99235
   120    O   12  S      Val( 2S)     1.68544      -0.93699
   121    O   12  S      Ryd( 3S)     0.00111       1.68311
   122    O   12  px     Val( 2p)     1.64401      -0.36882
   123    O   12  px     Ryd( 3p)     0.00108       1.21546
   124    O   12  py     Val( 2p)     1.50878      -0.30730
   125    O   12  py     Ryd( 3p)     0.00078       1.22298
   126    O   12  pz     Val( 2p)     1.81502      -0.35237
   127    O   12  pz     Ryd( 3p)     0.00222       1.27592
   128    O   12  dxy    Ryd( 3d)     0.00122       3.02893
   129    O   12  dxz    Ryd( 3d)     0.00116       3.21959
   130    O   12  dyz    Ryd( 3d)     0.00061       2.84225
   131    O   12  dx2y2  Ryd( 3d)     0.00112       3.07021
   132    O   12  dz2    Ryd( 3d)     0.00091       2.93018
 
   133    N   13  S      Cor( 1S)     1.99912     -14.29305
   134    N   13  S      Val( 2S)     1.16529      -0.49001
   135    N   13  S      Ryd( 3S)     0.00170       1.35748
   136    N   13  px     Val( 2p)     1.64344      -0.29649
   137    N   13  px     Ryd( 3p)     0.00471       1.30896
   138    N   13  py     Val( 2p)     1.41529      -0.28007
   139    N   13  py     Ryd( 3p)     0.00171       1.36304
   140    N   13  pz     Val( 2p)     1.35209      -0.26611
   141    N   13  pz     Ryd( 3p)     0.00268       1.46020
   142    N   13  dxy    Ryd( 3d)     0.00056       2.73383
   143    N   13  dxz    Ryd( 3d)     0.00044       2.55027
   144    N   13  dyz    Ryd( 3d)     0.00077       2.72010
   145    N   13  dx2y2  Ryd( 3d)     0.00049       2.58752
   146    N   13  dz2    Ryd( 3d)     0.00064       2.75023
 
   147    C   14  S      Cor( 1S)     1.99898     -10.10304
   148    C   14  S      Val( 2S)     0.93958      -0.10816
   149    C   14  S      Ryd( 3S)     0.00211       1.17076
   150    C   14  px     Val( 2p)     1.12205      -0.05020
   151    C   14  px     Ryd( 3p)     0.00637       0.84179
   152    C   14  py     Val( 2p)     1.11653      -0.05014
   153    C   14  py     Ryd( 3p)     0.00533       0.75154
   154    C   14  pz     Val( 2p)     1.18251      -0.04404
   155    C   14  pz     Ryd( 3p)     0.00576       0.93319
   156    C   14  dxy    Ryd( 3d)     0.00059       2.32760
   157    C   14  dxz    Ryd( 3d)     0.00059       2.30130
   158    C   14  dyz    Ryd( 3d)     0.00085       2.28873
   159    C   14  dx2y2  Ryd( 3d)     0.00054       2.26292
   160    C   14  dz2    Ryd( 3d)     0.00056       2.27216
 
   161    H   15  S      Val( 1S)     0.77318       0.20756
   162    H   15  S      Ryd( 2S)     0.00397       0.46328
 
   163    H   16  S      Val( 1S)     0.81168       0.18180
   164    H   16  S      Ryd( 2S)     0.00412       0.53078
 
   165    C   17  S      Cor( 1S)     1.99891     -10.18773
   166    C   17  S      Val( 2S)     0.84642      -0.14811
   167    C   17  S      Ryd( 3S)     0.00161       1.23182
   168    C   17  px     Val( 2p)     1.08975      -0.11060
   169    C   17  px     Ryd( 3p)     0.00491       1.12340
   170    C   17  py     Val( 2p)     1.07798      -0.11702
   171    C   17  py     Ryd( 3p)     0.00454       1.07253
   172    C   17  pz     Val( 2p)     1.05981      -0.11444
   173    C   17  pz     Ryd( 3p)     0.00438       1.02884
   174    C   17  dxy    Ryd( 3d)     0.00087       2.36913
   175    C   17  dxz    Ryd( 3d)     0.00059       2.21870
   176    C   17  dyz    Ryd( 3d)     0.00074       2.22535
   177    C   17  dx2y2  Ryd( 3d)     0.00074       2.36686
   178    C   17  dz2    Ryd( 3d)     0.00108       2.42447
 
   179    C   18  S      Cor( 1S)     1.99909     -10.16017
   180    C   18  S      Val( 2S)     0.92897      -0.10132
   181    C   18  S      Ryd( 3S)     0.00141       1.10404
   182    C   18  px     Val( 2p)     1.11895      -0.04360
   183    C   18  px     Ryd( 3p)     0.00295       0.79375
   184    C   18  py     Val( 2p)     1.18920      -0.04387
   185    C   18  py     Ryd( 3p)     0.00490       0.86819
   186    C   18  pz     Val( 2p)     0.84655      -0.01114
   187    C   18  pz     Ryd( 3p)     0.00209       0.68912
   188    C   18  dxy    Ryd( 3d)     0.00075       2.29898
   189    C   18  dxz    Ryd( 3d)     0.00098       2.20778
   190    C   18  dyz    Ryd( 3d)     0.00077       2.19148
   191    C   18  dx2y2  Ryd( 3d)     0.00086       2.21093
   192    C   18  dz2    Ryd( 3d)     0.00166       2.28568
 
   193    H   19  S      Val( 1S)     0.82519       0.17435
   194    H   19  S      Ryd( 2S)     0.00284       0.52301
 
   195    H   20  S      Val( 1S)     0.83009       0.16724
   196    H   20  S      Ryd( 2S)     0.00216       0.45431
 
   197    C   21  S      Cor( 1S)     1.99882     -10.20197
   198    C   21  S      Val( 2S)     0.87277      -0.11409
   199    C   21  S      Ryd( 3S)     0.00434       1.19110
   200    C   21  px     Val( 2p)     0.85542      -0.04049
   201    C   21  px     Ryd( 3p)     0.00688       0.77091
   202    C   21  py     Val( 2p)     0.95015      -0.03843
   203    C   21  py     Ryd( 3p)     0.00367       0.96439
   204    C   21  pz     Val( 2p)     1.10604      -0.05707
   205    C   21  pz     Ryd( 3p)     0.00574       0.93281
   206    C   21  dxy    Ryd( 3d)     0.00179       2.32284
   207    C   21  dxz    Ryd( 3d)     0.00110       2.13638
   208    C   21  dyz    Ryd( 3d)     0.00157       2.44054
   209    C   21  dx2y2  Ryd( 3d)     0.00175       2.17414
   210    C   21  dz2    Ryd( 3d)     0.00096       2.27774
 
   211    H   22  S      Val( 1S)     0.84054       0.16586
   212    H   22  S      Ryd( 2S)     0.00315       0.44694
 
   213    C   23  S      Cor( 1S)     1.99908     -10.31763
   214    C   23  S      Val( 2S)     0.73932      -0.10871
   215    C   23  S      Ryd( 3S)     0.01187       0.77067
   216    C   23  px     Val( 2p)     0.69432       0.02413
   217    C   23  px     Ryd( 3p)     0.01520       0.79051
   218    C   23  py     Val( 2p)     0.73412      -0.08526
   219    C   23  py     Ryd( 3p)     0.00566       0.74223
   220    C   23  pz     Val( 2p)     0.88527      -0.02495
   221    C   23  pz     Ryd( 3p)     0.01609       0.71212
   222    C   23  dxy    Ryd( 3d)     0.00354       2.18696
   223    C   23  dxz    Ryd( 3d)     0.00368       2.46727
   224    C   23  dyz    Ryd( 3d)     0.00163       2.12713
   225    C   23  dx2y2  Ryd( 3d)     0.00332       2.19273
   226    C   23  dz2    Ryd( 3d)     0.00324       2.36002
 
   227    C   24  S      Cor( 1S)     1.99910     -10.11837
   228    C   24  S      Val( 2S)     0.94551      -0.11295
   229    C   24  S      Ryd( 3S)     0.00159       1.15877
   230    C   24  px     Val( 2p)     1.06140      -0.06145
   231    C   24  px     Ryd( 3p)     0.00210       0.69127
   232    C   24  py     Val( 2p)     1.13933      -0.04650
   233    C   24  py     Ryd( 3p)     0.00679       0.84113
   234    C   24  pz     Val( 2p)     1.18989      -0.04252
   235    C   24  pz     Ryd( 3p)     0.00295       0.83208
   236    C   24  dxy    Ryd( 3d)     0.00062       2.22518
   237    C   24  dxz    Ryd( 3d)     0.00051       2.10144
   238    C   24  dyz    Ryd( 3d)     0.00045       2.18644
   239    C   24  dx2y2  Ryd( 3d)     0.00071       2.32084
   240    C   24  dz2    Ryd( 3d)     0.00106       2.38641
 
   241    H   25  S      Val( 1S)     0.81524       0.17373
   242    H   25  S      Ryd( 2S)     0.00308       0.46712
 
   243    H   26  S      Val( 1S)     0.80816       0.17816
   244    H   26  S      Ryd( 2S)     0.00183       0.43487
 
   245    C   27  S      Cor( 1S)     1.99871     -10.27687
   246    C   27  S      Val( 2S)     0.80639      -0.14819
   247    C   27  S      Ryd( 3S)     0.00423       1.06037
   248    C   27  px     Val( 2p)     1.07467      -0.12044
   249    C   27  px     Ryd( 3p)     0.00494       0.94585
   250    C   27  py     Val( 2p)     0.71750      -0.04359
   251    C   27  py     Ryd( 3p)     0.00912       0.97093
   252    C   27  pz     Val( 2p)     0.88330      -0.07834
   253    C   27  pz     Ryd( 3p)     0.01151       0.96776
   254    C   27  dxy    Ryd( 3d)     0.00149       2.11332
   255    C   27  dxz    Ryd( 3d)     0.00177       2.36919
   256    C   27  dyz    Ryd( 3d)     0.00231       2.54213
   257    C   27  dx2y2  Ryd( 3d)     0.00197       2.42314
   258    C   27  dz2    Ryd( 3d)     0.00124       2.15634
 
   259    C   28  S      Cor( 1S)     1.99876     -10.23790
   260    C   28  S      Val( 2S)     0.84100      -0.14994
   261    C   28  S      Ryd( 3S)     0.00309       1.11964
   262    C   28  px     Val( 2p)     1.06130      -0.10058
   263    C   28  px     Ryd( 3p)     0.00762       1.02219
   264    C   28  py     Val( 2p)     0.80891      -0.05751
   265    C   28  py     Ryd( 3p)     0.00979       1.01617
   266    C   28  pz     Val( 2p)     0.97640      -0.08662
   267    C   28  pz     Ryd( 3p)     0.00699       0.99951
   268    C   28  dxy    Ryd( 3d)     0.00101       2.16770
   269    C   28  dxz    Ryd( 3d)     0.00128       2.39174
   270    C   28  dyz    Ryd( 3d)     0.00179       2.45715
   271    C   28  dx2y2  Ryd( 3d)     0.00185       2.44309
   272    C   28  dz2    Ryd( 3d)     0.00102       2.12205
 
   273    C   29  S      Cor( 1S)     1.99902     -10.15662
   274    C   29  S      Val( 2S)     0.88490      -0.11842
   275    C   29  S      Ryd( 3S)     0.00262       1.23374
   276    C   29  px     Val( 2p)     1.04412      -0.07706
   277    C   29  px     Ryd( 3p)     0.00403       1.02492
   278    C   29  py     Val( 2p)     1.08422      -0.07604
   279    C   29  py     Ryd( 3p)     0.00636       0.97665
   280    C   29  pz     Val( 2p)     1.15676      -0.06596
   281    C   29  pz     Ryd( 3p)     0.00780       1.01712
   282    C   29  dxy    Ryd( 3d)     0.00073       2.33929
   283    C   29  dxz    Ryd( 3d)     0.00049       2.27407
   284    C   29  dyz    Ryd( 3d)     0.00097       2.34251
   285    C   29  dx2y2  Ryd( 3d)     0.00081       2.28926
   286    C   29  dz2    Ryd( 3d)     0.00083       2.24450
 
   287    H   30  S      Val( 1S)     0.79623       0.17874
   288    H   30  S      Ryd( 2S)     0.00334       0.50226
 
   289    C   31  S      Cor( 1S)     1.99865     -10.25212
   290    C   31  S      Val( 2S)     0.84560      -0.11888
   291    C   31  S      Ryd( 3S)     0.00503       1.07656
   292    C   31  px     Val( 2p)     0.70065      -0.04507
   293    C   31  px     Ryd( 3p)     0.00601       0.86395
   294    C   31  py     Val( 2p)     1.00615      -0.04898
   295    C   31  py     Ryd( 3p)     0.00531       0.92241
   296    C   31  pz     Val( 2p)     1.05262      -0.09090
   297    C   31  pz     Ryd( 3p)     0.00777       0.84092
   298    C   31  dxy    Ryd( 3d)     0.00157       2.34409
   299    C   31  dxz    Ryd( 3d)     0.00117       2.25899
   300    C   31  dyz    Ryd( 3d)     0.00110       2.27265
   301    C   31  dx2y2  Ryd( 3d)     0.00262       2.27584
   302    C   31  dz2    Ryd( 3d)     0.00110       2.35424
 
   303    H   32  S      Val( 1S)     0.80610       0.17136
   304    H   32  S      Ryd( 2S)     0.00329       0.47295
 
   305    C   33  S      Cor( 1S)     1.99895     -10.19669
   306    C   33  S      Val( 2S)     0.89431      -0.17323
   307    C   33  S      Ryd( 3S)     0.00208       1.14743
   308    C   33  px     Val( 2p)     1.07282      -0.11047
   309    C   33  px     Ryd( 3p)     0.00525       0.99903
   310    C   33  py     Val( 2p)     1.10312      -0.12273
   311    C   33  py     Ryd( 3p)     0.00357       1.06824
   312    C   33  pz     Val( 2p)     1.09748      -0.13315
   313    C   33  pz     Ryd( 3p)     0.00363       0.95112
   314    C   33  dxy    Ryd( 3d)     0.00088       2.27369
   315    C   33  dxz    Ryd( 3d)     0.00051       2.20750
   316    C   33  dyz    Ryd( 3d)     0.00057       2.17828
   317    C   33  dx2y2  Ryd( 3d)     0.00082       2.36806
   318    C   33  dz2    Ryd( 3d)     0.00134       2.39371
 
   319    C   34  S      Cor( 1S)     1.99873     -10.22071
   320    C   34  S      Val( 2S)     0.87966      -0.14903
   321    C   34  S      Ryd( 3S)     0.00395       1.15596
   322    C   34  px     Val( 2p)     1.11285      -0.09176
   323    C   34  px     Ryd( 3p)     0.00647       0.96136
   324    C   34  py     Val( 2p)     0.92867      -0.07579
   325    C   34  py     Ryd( 3p)     0.00601       0.92308
   326    C   34  pz     Val( 2p)     0.90128      -0.06442
   327    C   34  pz     Ryd( 3p)     0.00844       0.95614
   328    C   34  dxy    Ryd( 3d)     0.00097       2.23717
   329    C   34  dxz    Ryd( 3d)     0.00171       2.41065
   330    C   34  dyz    Ryd( 3d)     0.00183       2.42991
   331    C   34  dx2y2  Ryd( 3d)     0.00107       2.30582
   332    C   34  dz2    Ryd( 3d)     0.00104       2.12976
 
   333    H   35  S      Val( 1S)     0.82256       0.14463
   334    H   35  S      Ryd( 2S)     0.00466       0.55843
 
   335    C   36  S      Cor( 1S)     1.99914     -10.11542
   336    C   36  S      Val( 2S)     0.93595      -0.10327
   337    C   36  S      Ryd( 3S)     0.00200       1.18492
   338    C   36  px     Val( 2p)     1.03186      -0.05729
   339    C   36  px     Ryd( 3p)     0.00298       0.80782
   340    C   36  py     Val( 2p)     1.15341      -0.03275
   341    C   36  py     Ryd( 3p)     0.00613       0.85694
   342    C   36  pz     Val( 2p)     1.18210      -0.03607
   343    C   36  pz     Ryd( 3p)     0.00406       0.85052
   344    C   36  dxy    Ryd( 3d)     0.00050       2.27033
   345    C   36  dxz    Ryd( 3d)     0.00058       2.15339
   346    C   36  dyz    Ryd( 3d)     0.00045       2.20197
   347    C   36  dx2y2  Ryd( 3d)     0.00094       2.30270
   348    C   36  dz2    Ryd( 3d)     0.00094       2.39408
 
   349    H   37  S      Val( 1S)     0.81932       0.17678
   350    H   37  S      Ryd( 2S)     0.00246       0.55121
 
   351    H   38  S      Val( 1S)     0.81055       0.18854
   352    H   38  S      Ryd( 2S)     0.00268       0.50461
 
   353    C   39  S      Cor( 1S)     1.99909     -10.12754
   354    C   39  S      Val( 2S)     0.93504      -0.11317
   355    C   39  S      Ryd( 3S)     0.00201       1.13493
   356    C   39  px     Val( 2p)     1.17803      -0.04987
   357    C   39  px     Ryd( 3p)     0.00677       0.86993
   358    C   39  py     Val( 2p)     1.01675      -0.06579
   359    C   39  py     Ryd( 3p)     0.00297       0.73716
   360    C   39  pz     Val( 2p)     1.17401      -0.04788
   361    C   39  pz     Ryd( 3p)     0.00440       0.81844
   362    C   39  dxy    Ryd( 3d)     0.00043       2.22317
   363    C   39  dxz    Ryd( 3d)     0.00021       2.08595
   364    C   39  dyz    Ryd( 3d)     0.00045       2.14060
   365    C   39  dx2y2  Ryd( 3d)     0.00109       2.36541
   366    C   39  dz2    Ryd( 3d)     0.00126       2.43544
 
   367    H   40  S      Val( 1S)     0.79857       0.18946
   368    H   40  S      Ryd( 2S)     0.00438       0.43233
 
   369    H   41  S      Val( 1S)     0.81330       0.17086
   370    H   41  S      Ryd( 2S)     0.00222       0.43656
 
   371    C   42  S      Cor( 1S)     1.99901     -10.13970
   372    C   42  S      Val( 2S)     0.91557      -0.11905
   373    C   42  S      Ryd( 3S)     0.00237       1.19209
   374    C   42  px     Val( 2p)     1.12505      -0.04670
   375    C   42  px     Ryd( 3p)     0.00841       0.95097
   376    C   42  py     Val( 2p)     1.10671      -0.05653
   377    C   42  py     Ryd( 3p)     0.00510       0.89517
   378    C   42  pz     Val( 2p)     1.06189      -0.07331
   379    C   42  pz     Ryd( 3p)     0.00199       0.80309
   380    C   42  dxy    Ryd( 3d)     0.00106       2.43843
   381    C   42  dxz    Ryd( 3d)     0.00045       2.12775
   382    C   42  dyz    Ryd( 3d)     0.00070       2.36453
   383    C   42  dx2y2  Ryd( 3d)     0.00046       2.16866
   384    C   42  dz2    Ryd( 3d)     0.00105       2.31821
 
   385    H   43  S      Val( 1S)     0.80118       0.19455
   386    H   43  S      Ryd( 2S)     0.00265       0.44863
 
   387    C   44  S      Cor( 1S)     1.99896     -10.16069
   388    C   44  S      Val( 2S)     0.87863      -0.12561
   389    C   44  S      Ryd( 3S)     0.00366       1.18539
   390    C   44  px     Val( 2p)     1.05548      -0.10087
   391    C   44  px     Ryd( 3p)     0.00444       0.93919
   392    C   44  py     Val( 2p)     1.05056      -0.10279
   393    C   44  py     Ryd( 3p)     0.00447       0.88406
   394    C   44  pz     Val( 2p)     1.20453      -0.07368
   395    C   44  pz     Ryd( 3p)     0.01099       1.05681
   396    C   44  dxy    Ryd( 3d)     0.00072       2.29287
   397    C   44  dxz    Ryd( 3d)     0.00040       2.16853
   398    C   44  dyz    Ryd( 3d)     0.00052       2.20259
   399    C   44  dx2y2  Ryd( 3d)     0.00076       2.35719
   400    C   44  dz2    Ryd( 3d)     0.00116       2.49674
 
   401    H   45  S      Val( 1S)     0.77648       0.18862
   402    H   45  S      Ryd( 2S)     0.00311       0.45864
 
   403    C   46  S      Cor( 1S)     1.99889     -10.19896
   404    C   46  S      Val( 2S)     0.88158      -0.11161
   405    C   46  S      Ryd( 3S)     0.00306       1.10842
   406    C   46  px     Val( 2p)     0.74683      -0.01056
   407    C   46  px     Ryd( 3p)     0.00622       0.93862
   408    C   46  py     Val( 2p)     1.05503      -0.05928
   409    C   46  py     Ryd( 3p)     0.00406       0.83349
   410    C   46  pz     Val( 2p)     1.10190      -0.03737
   411    C   46  pz     Ryd( 3p)     0.00488       0.86054
   412    C   46  dxy    Ryd( 3d)     0.00141       2.18690
   413    C   46  dxz    Ryd( 3d)     0.00174       2.24911
   414    C   46  dyz    Ryd( 3d)     0.00101       2.29421
   415    C   46  dx2y2  Ryd( 3d)     0.00176       2.38904
   416    C   46  dz2    Ryd( 3d)     0.00106       2.30110
 
   417    H   47  S      Val( 1S)     0.85006       0.16513
   418    H   47  S      Ryd( 2S)     0.00366       0.60777
 
   419    C   48  S      Cor( 1S)     1.99885     -10.18883
   420    C   48  S      Val( 2S)     0.91159      -0.11641
   421    C   48  S      Ryd( 3S)     0.00264       0.99482
   422    C   48  px     Val( 2p)     0.74352      -0.02988
   423    C   48  px     Ryd( 3p)     0.00696       0.74218
   424    C   48  py     Val( 2p)     1.09469      -0.04153
   425    C   48  py     Ryd( 3p)     0.00346       0.71455
   426    C   48  pz     Val( 2p)     1.16093      -0.04826
   427    C   48  pz     Ryd( 3p)     0.00565       0.77419
   428    C   48  dxy    Ryd( 3d)     0.00182       2.15752
   429    C   48  dxz    Ryd( 3d)     0.00118       2.07856
   430    C   48  dyz    Ryd( 3d)     0.00042       2.11130
   431    C   48  dx2y2  Ryd( 3d)     0.00174       2.31302
   432    C   48  dz2    Ryd( 3d)     0.00147       2.36510
 
   433    H   49  S      Val( 1S)     0.85648       0.14772
   434    H   49  S      Ryd( 2S)     0.00227       0.55670
 
   435    H   50  S      Val( 1S)     0.83492       0.15555
   436    H   50  S      Ryd( 2S)     0.00173       0.41925
 
   437    C   51  S      Cor( 1S)     1.99884     -10.20882
   438    C   51  S      Val( 2S)     0.87187      -0.12701
   439    C   51  S      Ryd( 3S)     0.00353       1.12826
   440    C   51  px     Val( 2p)     0.97258      -0.06938
   441    C   51  px     Ryd( 3p)     0.00461       0.91109
   442    C   51  py     Val( 2p)     0.86534      -0.05295
   443    C   51  py     Ryd( 3p)     0.00382       0.89506
   444    C   51  pz     Val( 2p)     1.07697      -0.04790
   445    C   51  pz     Ryd( 3p)     0.00760       0.93156
   446    C   51  dxy    Ryd( 3d)     0.00171       2.29898
   447    C   51  dxz    Ryd( 3d)     0.00088       2.14472
   448    C   51  dyz    Ryd( 3d)     0.00113       2.21041
   449    C   51  dx2y2  Ryd( 3d)     0.00163       2.33963
   450    C   51  dz2    Ryd( 3d)     0.00166       2.42948
 
   451    H   52  S      Val( 1S)     0.83607       0.14849
   452    H   52  S      Ryd( 2S)     0.00352       0.48031
 
   453    C   53  S      Cor( 1S)     1.99893     -10.14304
   454    C   53  S      Val( 2S)     0.89884      -0.12101
   455    C   53  S      Ryd( 3S)     0.00283       1.22383
   456    C   53  px     Val( 2p)     1.10377      -0.09057
   457    C   53  px     Ryd( 3p)     0.00519       0.97590
   458    C   53  py     Val( 2p)     1.08031      -0.08125
   459    C   53  py     Ryd( 3p)     0.00458       0.86563
   460    C   53  pz     Val( 2p)     1.15565      -0.06087
   461    C   53  pz     Ryd( 3p)     0.00664       1.01099
   462    C   53  dxy    Ryd( 3d)     0.00072       2.32967
   463    C   53  dxz    Ryd( 3d)     0.00081       2.25252
   464    C   53  dyz    Ryd( 3d)     0.00095       2.37495
   465    C   53  dx2y2  Ryd( 3d)     0.00052       2.31644
   466    C   53  dz2    Ryd( 3d)     0.00062       2.30102
 
   467    H   54  S      Val( 1S)     0.79064       0.18963
   468    H   54  S      Ryd( 2S)     0.00295       0.49526
 
   469    C   55  S      Cor( 1S)     1.99902     -10.14532
   470    C   55  S      Val( 2S)     0.97088      -0.09554
   471    C   55  S      Ryd( 3S)     0.00131       0.93863
   472    C   55  px     Val( 2p)     1.18304      -0.02873
   473    C   55  px     Ryd( 3p)     0.00204       0.70276
   474    C   55  py     Val( 2p)     1.10841      -0.02113
   475    C   55  py     Ryd( 3p)     0.00115       0.70099
   476    C   55  pz     Val( 2p)     0.81010       0.00035
   477    C   55  pz     Ryd( 3p)     0.00182       0.60624
   478    C   55  dxy    Ryd( 3d)     0.00114       2.32221
   479    C   55  dxz    Ryd( 3d)     0.00098       1.89814
   480    C   55  dyz    Ryd( 3d)     0.00195       2.27085
   481    C   55  dx2y2  Ryd( 3d)     0.00049       2.00401
   482    C   55  dz2    Ryd( 3d)     0.00202       2.20551
 
   483    H   56  S      Val( 1S)     0.84902       0.15656
   484    H   56  S      Ryd( 2S)     0.00056       0.38340
 
   485    H   57  S      Val( 1S)     0.86661       0.14670
   486    H   57  S      Ryd( 2S)     0.00306       0.49561
 
   487    H   58  S      Val( 1S)     0.87000       0.13866
   488    H   58  S      Ryd( 2S)     0.00179       0.42050
 
   489    C   59  S      Cor( 1S)     1.99899     -10.16508
   490    C   59  S      Val( 2S)     0.97805      -0.11813
   491    C   59  S      Ryd( 3S)     0.00100       0.92218
   492    C   59  px     Val( 2p)     1.15227      -0.04005
   493    C   59  px     Ryd( 3p)     0.00086       0.64976
   494    C   59  py     Val( 2p)     0.76540      -0.01443
   495    C   59  py     Ryd( 3p)     0.00158       0.63997
   496    C   59  pz     Val( 2p)     1.17225      -0.04749
   497    C   59  pz     Ryd( 3p)     0.00224       0.70530
   498    C   59  dxy    Ryd( 3d)     0.00161       2.01619
   499    C   59  dxz    Ryd( 3d)     0.00092       2.27777
   500    C   59  dyz    Ryd( 3d)     0.00147       2.14374
   501    C   59  dx2y2  Ryd( 3d)     0.00154       2.16828
   502    C   59  dz2    Ryd( 3d)     0.00067       2.05692
 
   503    H   60  S      Val( 1S)     0.84480       0.14625
   504    H   60  S      Ryd( 2S)     0.00065       0.37301
 
   505    H   61  S      Val( 1S)     0.86355       0.13219
   506    H   61  S      Ryd( 2S)     0.00260       0.44930
 
   507    H   62  S      Val( 1S)     0.86103       0.13056
   508    H   62  S      Ryd( 2S)     0.00161       0.47642
 
   509    C   63  S      Cor( 1S)     1.99903     -10.14536
   510    C   63  S      Val( 2S)     0.97132      -0.09547
   511    C   63  S      Ryd( 3S)     0.00116       0.92580
   512    C   63  px     Val( 2p)     1.13461      -0.02789
   513    C   63  px     Ryd( 3p)     0.00196       0.76248
   514    C   63  py     Val( 2p)     0.92588      -0.00796
   515    C   63  py     Ryd( 3p)     0.00135       0.58837
   516    C   63  pz     Val( 2p)     1.04242      -0.01361
   517    C   63  pz     Ryd( 3p)     0.00087       0.62406
   518    C   63  dxy    Ryd( 3d)     0.00089       1.96519
   519    C   63  dxz    Ryd( 3d)     0.00099       2.13238
   520    C   63  dyz    Ryd( 3d)     0.00156       2.21865
   521    C   63  dx2y2  Ryd( 3d)     0.00168       2.31235
   522    C   63  dz2    Ryd( 3d)     0.00147       2.05635
 
   523    H   64  S      Val( 1S)     0.84991       0.15622
   524    H   64  S      Ryd( 2S)     0.00058       0.38058
 
   525    H   65  S      Val( 1S)     0.87050       0.14080
   526    H   65  S      Ryd( 2S)     0.00190       0.45314
 
   527    H   66  S      Val( 1S)     0.86915       0.14049
   528    H   66  S      Ryd( 2S)     0.00182       0.42942
 
   529    C   67  S      Cor( 1S)     1.99903     -10.15522
   530    C   67  S      Val( 2S)     0.97228      -0.10524
   531    C   67  S      Ryd( 3S)     0.00110       0.94299
   532    C   67  px     Val( 2p)     1.17030      -0.03503
   533    C   67  px     Ryd( 3p)     0.00096       0.69159
   534    C   67  py     Val( 2p)     0.91287      -0.01782
   535    C   67  py     Ryd( 3p)     0.00139       0.71285
   536    C   67  pz     Val( 2p)     1.01617      -0.02662
   537    C   67  pz     Ryd( 3p)     0.00173       0.62325
   538    C   67  dxy    Ryd( 3d)     0.00147       2.13190
   539    C   67  dxz    Ryd( 3d)     0.00135       2.23260
   540    C   67  dyz    Ryd( 3d)     0.00173       2.27716
   541    C   67  dx2y2  Ryd( 3d)     0.00114       2.07550
   542    C   67  dz2    Ryd( 3d)     0.00094       1.98270
 
   543    H   68  S      Val( 1S)     0.86810       0.13269
   544    H   68  S      Ryd( 2S)     0.00181       0.46206
 
   545    H   69  S      Val( 1S)     0.86494       0.13763
   546    H   69  S      Ryd( 2S)     0.00171       0.43585
 
   547    H   70  S      Val( 1S)     0.84598       0.15134
   548    H   70  S      Ryd( 2S)     0.00059       0.37961
 
   549    C   71  S      Cor( 1S)     1.99919     -10.07377
   550    C   71  S      Val( 2S)     0.99498      -0.09295
   551    C   71  S      Ryd( 3S)     0.00034       1.00603
   552    C   71  px     Val( 2p)     1.15118      -0.02303
   553    C   71  px     Ryd( 3p)     0.00108       0.65085
   554    C   71  py     Val( 2p)     1.18946      -0.02067
   555    C   71  py     Ryd( 3p)     0.00112       0.67396
   556    C   71  pz     Val( 2p)     1.15297      -0.02192
   557    C   71  pz     Ryd( 3p)     0.00169       0.68961
   558    C   71  dxy    Ryd( 3d)     0.00065       2.18755
   559    C   71  dxz    Ryd( 3d)     0.00043       2.18409
   560    C   71  dyz    Ryd( 3d)     0.00023       2.05047
   561    C   71  dx2y2  Ryd( 3d)     0.00079       2.19485
   562    C   71  dz2    Ryd( 3d)     0.00095       2.29670
 
   563    H   72  S      Val( 1S)     0.82457       0.18815
   564    H   72  S      Ryd( 2S)     0.00190       0.46541
 
   565    H   73  S      Val( 1S)     0.82990       0.17461
   566    H   73  S      Ryd( 2S)     0.00118       0.41492
 
   567    H   74  S      Val( 1S)     0.82579       0.18787
   568    H   74  S      Ryd( 2S)     0.00240       0.48772

 WARNING:  1 low occupancy (<1.9990e) core orbital  found on  C   14
           1 low occupancy (<1.9990e) core orbital  found on  C   17
           1 low occupancy (<1.9990e) core orbital  found on  C   21
           1 low occupancy (<1.9990e) core orbital  found on  C   27
           1 low occupancy (<1.9990e) core orbital  found on  C   28
           1 low occupancy (<1.9990e) core orbital  found on  C   31
           1 low occupancy (<1.9990e) core orbital  found on  C   33
           1 low occupancy (<1.9990e) core orbital  found on  C   34
           1 low occupancy (<1.9990e) core orbital  found on  C   44
           1 low occupancy (<1.9990e) core orbital  found on  C   46
           1 low occupancy (<1.9990e) core orbital  found on  C   48
           1 low occupancy (<1.9990e) core orbital  found on  C   51
           1 low occupancy (<1.9990e) core orbital  found on  C   53
           1 low occupancy (<1.9990e) core orbital  found on  C   59


 Summary of Natural Population Analysis:                  
                                                          
                                       Natural Population 
                Natural  -----------------------------------------------
    Atom  No    Charge         Core      Valence    Rydberg      Total
 -----------------------------------------------------------------------
      O    1   -0.71325      1.99970     6.69512    0.01842     8.71325
      H    2    0.42830      0.00000     0.56832    0.00338     0.57170
      O    3   -0.71886      1.99974     6.70159    0.01753     8.71886
      H    4    0.42379      0.00000     0.57334    0.00287     0.57621
      O    5   -0.61941      1.99963     6.60842    0.01135     8.61941
      O    6   -0.64056      1.99974     6.63055    0.01027     8.64056
      O    7   -0.73160      1.99972     6.71263    0.01925     8.73160
      H    8    0.42709      0.00000     0.56964    0.00328     0.57291
      O    9   -0.64881      1.99974     6.63922    0.00985     8.64881
      O   10   -0.63086      1.99974     6.62092    0.01021     8.63086
      O   11   -0.62362      1.99973     6.61366    0.01024     8.62362
      O   12   -0.66315      1.99970     6.65325    0.01020     8.66315
      N   13   -0.58892      1.99912     5.57610    0.01370     7.58892
      C   14   -0.38236      1.99898     4.36067    0.02271     6.38236
      H   15    0.22285      0.00000     0.77318    0.00397     0.77715
      H   16    0.18420      0.00000     0.81168    0.00412     0.81580
      C   17   -0.09231      1.99891     4.07396    0.01945     6.09231
      C   18   -0.09913      1.99909     4.08367    0.01638     6.09913
      H   19    0.17197      0.00000     0.82519    0.00284     0.82803
      H   20    0.16775      0.00000     0.83009    0.00216     0.83225
      C   21    0.18900      1.99882     3.78437    0.02780     5.81100
      H   22    0.15632      0.00000     0.84054    0.00315     0.84368
      C   23    0.88366      1.99908     3.05302    0.06424     5.11634
      C   24   -0.35202      1.99910     4.33613    0.01679     6.35202
      H   25    0.18169      0.00000     0.81524    0.00308     0.81831
      H   26    0.19001      0.00000     0.80816    0.00183     0.80999
      C   27    0.48084      1.99871     3.48187    0.03857     5.51916
      C   28    0.27920      1.99876     3.68760    0.03444     5.72080
      C   29   -0.19367      1.99902     4.17000    0.02465     6.19367
      H   30    0.20043      0.00000     0.79623    0.00334     0.79957
      C   31    0.36465      1.99865     3.60502    0.03168     5.63535
      H   32    0.19061      0.00000     0.80610    0.00329     0.80939
      C   33   -0.18532      1.99895     4.16774    0.01864     6.18532
      C   34    0.14731      1.99873     3.82245    0.03150     5.85269
      H   35    0.17278      0.00000     0.82256    0.00466     0.82722
      C   36   -0.32103      1.99914     4.30332    0.01857     6.32103
      H   37    0.17822      0.00000     0.81932    0.00246     0.82178
      H   38    0.18677      0.00000     0.81055    0.00268     0.81323
      C   39   -0.32252      1.99909     4.30383    0.01960     6.32252
      H   40    0.19705      0.00000     0.79857    0.00438     0.80295
      H   41    0.18448      0.00000     0.81330    0.00222     0.81552
      C   42   -0.22981      1.99901     4.20922    0.02158     6.22981
      H   43    0.19617      0.00000     0.80118    0.00265     0.80383
      C   44   -0.21529      1.99896     4.18921    0.02712     6.21529
      H   45    0.22041      0.00000     0.77648    0.00311     0.77959
      C   46    0.19057      1.99889     3.78533    0.02521     5.80943
      H   47    0.14628      0.00000     0.85006    0.00366     0.85372
      C   48    0.06509      1.99885     3.91072    0.02534     5.93491
      H   49    0.14126      0.00000     0.85648    0.00227     0.85874
      H   50    0.16335      0.00000     0.83492    0.00173     0.83665
      C   51    0.18782      1.99884     3.78676    0.02658     5.81218
      H   52    0.16041      0.00000     0.83607    0.00352     0.83959
      C   53   -0.26036      1.99893     4.23857    0.02286     6.26036
      H   54    0.20641      0.00000     0.79064    0.00295     0.79359
      C   55   -0.08435      1.99902     4.07243    0.01290     6.08435
      H   56    0.15042      0.00000     0.84902    0.00056     0.84958
      H   57    0.13033      0.00000     0.86661    0.00306     0.86967
      H   58    0.12821      0.00000     0.87000    0.00179     0.87179
      C   59   -0.07886      1.99899     4.06798    0.01189     6.07886
      H   60    0.15455      0.00000     0.84480    0.00065     0.84545
      H   61    0.13386      0.00000     0.86355    0.00260     0.86614
      H   62    0.13736      0.00000     0.86103    0.00161     0.86264
      C   63   -0.08518      1.99903     4.07424    0.01191     6.08518
      H   64    0.14950      0.00000     0.84991    0.00058     0.85050
      H   65    0.12760      0.00000     0.87050    0.00190     0.87240
      H   66    0.12903      0.00000     0.86915    0.00182     0.87097
      C   67   -0.08245      1.99903     4.07162    0.01181     6.08245
      H   68    0.13010      0.00000     0.86810    0.00181     0.86990
      H   69    0.13335      0.00000     0.86494    0.00171     0.86665
      H   70    0.15343      0.00000     0.84598    0.00059     0.84657
      C   71   -0.49507      1.99919     4.48860    0.00727     6.49507
      H   72    0.17353      0.00000     0.82457    0.00190     0.82647
      H   73    0.16892      0.00000     0.82990    0.00118     0.83108
      H   74    0.17181      0.00000     0.82579    0.00240     0.82819
 =======================================================================
   * Total *   -0.00000     69.97033   197.21145    0.81821   268.00000

                                 Natural Population      
 --------------------------------------------------------
   Core                      69.97033 ( 99.9576% of  70)
   Valence                  197.21145 ( 99.6017% of 198)
   Natural Minimal Basis    267.18179 ( 99.6947% of 268)
   Natural Rydberg Basis      0.81821 (  0.3053% of 268)
 --------------------------------------------------------

    Atom  No          Natural Electron Configuration
 ----------------------------------------------------------------------------
      O    1      [core]2S( 1.59)2p( 5.11)3p( 0.01)3d( 0.01)
      H    2            1S( 0.57)
      O    3      [core]2S( 1.61)2p( 5.09)3p( 0.01)3d( 0.01)
      H    4            1S( 0.57)
      O    5      [core]2S( 1.61)2p( 4.99)3p( 0.01)
      O    6      [core]2S( 1.61)2p( 5.02)3p( 0.01)
      O    7      [core]2S( 1.60)2p( 5.11)3p( 0.01)
      H    8            1S( 0.57)
      O    9      [core]2S( 1.61)2p( 5.02)3p( 0.01)
      O   10      [core]2S( 1.62)2p( 5.00)3p( 0.01)
      O   11      [core]2S( 1.61)2p( 5.01)3p( 0.01)
      O   12      [core]2S( 1.69)2p( 4.97)3d( 0.01)
      N   13      [core]2S( 1.17)2p( 4.41)3p( 0.01)
      C   14      [core]2S( 0.94)2p( 3.42)3p( 0.02)
      H   15            1S( 0.77)
      H   16            1S( 0.81)
      C   17      [core]2S( 0.85)2p( 3.23)3p( 0.01)
      C   18      [core]2S( 0.93)2p( 3.15)3p( 0.01)3d( 0.01)
      H   19            1S( 0.83)
      H   20            1S( 0.83)
      C   21      [core]2S( 0.87)2p( 2.91)3p( 0.02)3d( 0.01)
      H   22            1S( 0.84)
      C   23      [core]2S( 0.74)2p( 2.31)3S( 0.01)3p( 0.04)3d( 0.02)
      C   24      [core]2S( 0.95)2p( 3.39)3p( 0.01)
      H   25            1S( 0.82)
      H   26            1S( 0.81)
      C   27      [core]2S( 0.81)2p( 2.68)3p( 0.03)3d( 0.01)
      C   28      [core]2S( 0.84)2p( 2.85)3p( 0.02)3d( 0.01)
      C   29      [core]2S( 0.88)2p( 3.29)3p( 0.02)
      H   30            1S( 0.80)
      C   31      [core]2S( 0.85)2p( 2.76)3S( 0.01)3p( 0.02)3d( 0.01)
      H   32            1S( 0.81)
      C   33      [core]2S( 0.89)2p( 3.27)3p( 0.01)
      C   34      [core]2S( 0.88)2p( 2.94)3p( 0.02)3d( 0.01)
      H   35            1S( 0.82)
      C   36      [core]2S( 0.94)2p( 3.37)3p( 0.01)
      H   37            1S( 0.82)
      H   38            1S( 0.81)
      C   39      [core]2S( 0.94)2p( 3.37)3p( 0.01)
      H   40            1S( 0.80)
      H   41            1S( 0.81)
      C   42      [core]2S( 0.92)2p( 3.29)3p( 0.02)
      H   43            1S( 0.80)
      C   44      [core]2S( 0.88)2p( 3.31)3p( 0.02)
      H   45            1S( 0.78)
      C   46      [core]2S( 0.88)2p( 2.90)3p( 0.02)3d( 0.01)
      H   47            1S( 0.85)
      C   48      [core]2S( 0.91)2p( 3.00)3p( 0.02)3d( 0.01)
      H   49            1S( 0.86)
      H   50            1S( 0.83)
      C   51      [core]2S( 0.87)2p( 2.91)3p( 0.02)3d( 0.01)
      H   52            1S( 0.84)
      C   53      [core]2S( 0.90)2p( 3.34)3p( 0.02)
      H   54            1S( 0.79)
      C   55      [core]2S( 0.97)2p( 3.10)3p( 0.01)3d( 0.01)
      H   56            1S( 0.85)
      H   57            1S( 0.87)
      H   58            1S( 0.87)
      C   59      [core]2S( 0.98)2p( 3.09)3d( 0.01)
      H   60            1S( 0.84)
      H   61            1S( 0.86)
      H   62            1S( 0.86)
      C   63      [core]2S( 0.97)2p( 3.10)3d( 0.01)
      H   64            1S( 0.85)
      H   65            1S( 0.87)
      H   66            1S( 0.87)
      C   67      [core]2S( 0.97)2p( 3.10)3d( 0.01)
      H   68            1S( 0.87)
      H   69            1S( 0.86)
      H   70            1S( 0.85)
      C   71      [core]2S( 0.99)2p( 3.49)
      H   72            1S( 0.82)
      H   73            1S( 0.83)
      H   74            1S( 0.83)


 NATURAL BOND ORBITAL ANALYSIS:

                       Occupancies       Lewis Structure    Low   High
           Occ.    -------------------  -----------------   occ   occ
  Cycle   Thresh.   Lewis   Non-Lewis     CR  BD  3C  LP    (L)   (NL)   Dev
 =============================================================================
   1(1)    1.90   264.96906   3.03094     35  81   0  18     4      3    0.16
   2(2)    1.90   264.09682   3.90318     35  82   0  17     3      3    1.08
   3(3)    1.90   264.85038   3.14962     35  80   0  19     3      2    0.69
   4(4)    1.90   264.96906   3.03094     35  81   0  18     4      3    0.16
   5(1)    1.80   265.22529   2.77471     35  80   0  19     1      2    0.16
   6(2)    1.80   264.69200   3.30800     35  81   0  18     1      2    0.69
   7(3)    1.80   265.22529   2.77471     35  80   0  19     1      2    0.16
   8(1)    1.70   265.22646   2.77354     35  80   0  19     0      2    0.16
   9(2)    1.70   265.22646   2.77354     35  80   0  19     0      2    0.16
  10(1)    1.60   265.22646   2.77354     35  80   0  19     0      2    0.16
  11(2)    1.60   265.22646   2.77354     35  80   0  19     0      2    0.16
  12(1)    1.50   265.22646   2.77354     35  80   0  19     0      2    0.16
  13(2)    1.50   263.99505   4.00495     35  80   0  19     0      3    0.69
  14(3)    1.50   265.22646   2.77354     35  80   0  19     0      2    0.16
  15(1)    1.70   265.22646   2.77354     35  80   0  19     0      2    0.16
 -----------------------------------------------------------------------------

 Structure accepted: RESONANCE keyword permits strongly delocalized structure

 WARNING:  1 low occupancy (<1.9990e) core orbital  found on  C   14
           1 low occupancy (<1.9990e) core orbital  found on  C   17
           1 low occupancy (<1.9990e) core orbital  found on  C   21
           1 low occupancy (<1.9990e) core orbital  found on  C   27
           1 low occupancy (<1.9990e) core orbital  found on  C   28
           1 low occupancy (<1.9990e) core orbital  found on  C   31
           1 low occupancy (<1.9990e) core orbital  found on  C   33
           1 low occupancy (<1.9990e) core orbital  found on  C   34
           1 low occupancy (<1.9990e) core orbital  found on  C   44
           1 low occupancy (<1.9990e) core orbital  found on  C   46
           1 low occupancy (<1.9990e) core orbital  found on  C   48
           1 low occupancy (<1.9990e) core orbital  found on  C   51
           1 low occupancy (<1.9990e) core orbital  found on  C   53
           1 low occupancy (<1.9990e) core orbital  found on  C   59

 --------------------------------------------------------
   Core                     69.97027 ( 99.958% of  70)
   Valence Lewis           195.25619 ( 98.614% of 198)
  ==================       ============================
   Total Lewis             265.22646 ( 98.965% of 268)
  -----------------------------------------------------
   Valence non-Lewis         2.18609 (  0.816% of 268)
   Rydberg non-Lewis         0.58745 (  0.219% of 268)
  ==================       ============================
   Total non-Lewis           2.77354 (  1.035% of 268)
 --------------------------------------------------------


       (Occupancy)   Bond orbital/ Coefficients/ Hybrids
 ---------------------------------------------------------------------------------
     1. (1.99020) BD ( 1) O   1 - H   2  
                ( 71.74%)   0.8470* O   1 s( 29.19%)p 2.42( 70.69%)d 0.00(  0.12%)
                                           -0.0002 -0.5396 -0.0268  0.4747  0.0306
                                            0.6132  0.0545  0.3189  0.0081 -0.0197
                                           -0.0201 -0.0195 -0.0021 -0.0000
                ( 28.26%)   0.5316* H   2 s(100.00%)
                                           -1.0000  0.0062
     2. (1.99015) BD ( 1) O   1 - C  27  
                ( 67.84%)   0.8236* O   1 s( 34.70%)p 1.88( 65.24%)d 0.00(  0.06%)
                                           -0.0001  0.5890 -0.0088  0.0674  0.0045
                                            0.6849 -0.0023 -0.4226  0.0092 -0.0014
                                            0.0063 -0.0206 -0.0112  0.0072
                ( 32.16%)   0.5671* C  27 s( 19.53%)p 4.11( 80.19%)d 0.01(  0.28%)
                                           -0.0001  0.4412  0.0265 -0.0402  0.0148
                                           -0.7408 -0.0157  0.5002  0.0289  0.0027
                                           -0.0033 -0.0425 -0.0312 -0.0015
     3. (1.99498) BD ( 1) O   3 - H   4  
                ( 71.57%)   0.8460* O   3 s( 30.93%)p 2.23( 68.95%)d 0.00(  0.12%)
                                            0.0000  0.5555  0.0277  0.1929  0.0287
                                            0.0809  0.0075  0.8009  0.0582 -0.0001
                                           -0.0005  0.0053 -0.0001  0.0341
                ( 28.43%)   0.5332* H   4 s(100.00%)
                                            1.0000 -0.0059
     4. (1.99520) BD ( 1) O   3 - C  48  
                ( 66.88%)   0.8178* O   3 s( 30.48%)p 2.28( 69.46%)d 0.00(  0.07%)
                                            0.0001 -0.5520  0.0042  0.8105 -0.0037
                                            0.0741  0.0042  0.1788  0.0128 -0.0021
                                            0.0063 -0.0001 -0.0228  0.0095
                ( 33.12%)   0.5755* C  48 s( 19.72%)p 4.06( 80.05%)d 0.01(  0.23%)
                                           -0.0000 -0.4431 -0.0290 -0.8738 -0.0322
                                           -0.0846  0.0157 -0.1684  0.0146 -0.0059
                                           -0.0159 -0.0004 -0.0401  0.0209
     5. (1.99441) BD ( 1) O   5 - C  23  
                ( 69.60%)   0.8342* O   5 s( 38.27%)p 1.61( 61.67%)d 0.00(  0.07%)
                                            0.0000  0.6185  0.0089  0.5748  0.0103
                                           -0.3049 -0.0032 -0.4395  0.0027 -0.0100
                                           -0.0193  0.0120  0.0053  0.0048
                ( 30.40%)   0.5514* C  23 s( 27.31%)p 2.65( 72.36%)d 0.01(  0.32%)
                                           -0.0001  0.5221 -0.0235 -0.6281 -0.0110
                                            0.3017  0.0125  0.4846  0.0548 -0.0271
                                           -0.0397  0.0187  0.0222 -0.0088
     6. (1.98205) BD ( 1) O   5 - C  31  
                ( 71.97%)   0.8483* O   5 s( 28.90%)p 2.46( 71.06%)d 0.00(  0.04%)
                                           -0.0002 -0.5376  0.0034  0.7633 -0.0035
                                           -0.1306 -0.0007  0.3328 -0.0141  0.0016
                                           -0.0175 -0.0001 -0.0098 -0.0045
                ( 28.03%)   0.5295* C  31 s( 16.05%)p 5.21( 83.70%)d 0.02(  0.25%)
                                            0.0002 -0.4006 -0.0092 -0.8433  0.0034
                                            0.1927 -0.0178 -0.2950 -0.0371  0.0147
                                           -0.0236  0.0041 -0.0372  0.0175
     7. (1.98898) BD ( 1) O   6 - C  51  
                ( 67.96%)   0.8244* O   6 s( 31.68%)p 2.15( 68.25%)d 0.00(  0.07%)
                                            0.0000 -0.5628  0.0001 -0.4150 -0.0040
                                            0.6093  0.0054  0.3729 -0.0035  0.0135
                                            0.0149 -0.0159  0.0030 -0.0042
                ( 32.04%)   0.5660* C  51 s( 18.35%)p 4.44( 81.39%)d 0.01(  0.26%)
                                           -0.0000 -0.4274 -0.0279  0.4459  0.0032
                                           -0.6643 -0.0120 -0.4161 -0.0228  0.0354
                                            0.0183 -0.0270  0.0140  0.0110
     8. (1.99214) BD ( 1) O   6 - C  67  
                ( 68.15%)   0.8255* O   6 s( 27.55%)p 2.63( 72.38%)d 0.00(  0.07%)
                                            0.0001  0.5247  0.0119 -0.1508 -0.0119
                                            0.6800  0.0202 -0.4879  0.0085 -0.0011
                                            0.0011 -0.0223 -0.0091  0.0104
                ( 31.85%)   0.5644* C  67 s( 19.77%)p 4.05( 79.99%)d 0.01(  0.24%)
                                            0.0002  0.4445 -0.0095  0.1484  0.0090
                                           -0.6985  0.0005  0.5371 -0.0390 -0.0121
                                            0.0090 -0.0394 -0.0252 -0.0000
     9. (1.99196) BD ( 1) O   7 - H   8  
                ( 71.77%)   0.8472* O   7 s( 29.92%)p 2.34( 69.96%)d 0.00(  0.12%)
                                            0.0001  0.5464  0.0266  0.6269  0.0374
                                           -0.2519 -0.0331 -0.4889 -0.0408 -0.0053
                                           -0.0256  0.0023  0.0220 -0.0043
                ( 28.23%)   0.5313* H   8 s(100.00%)
                                            1.0000 -0.0061
    10. (1.98685) BD ( 1) O   7 - C  28  
                ( 68.05%)   0.8249* O   7 s( 33.14%)p 2.02( 66.80%)d 0.00(  0.06%)
                                           -0.0001  0.5756 -0.0088  0.0918 -0.0083
                                            0.7101 -0.0066  0.3940 -0.0011  0.0158
                                            0.0036  0.0131 -0.0103 -0.0092
                ( 31.95%)   0.5653* C  28 s( 17.45%)p 4.72( 82.28%)d 0.02(  0.27%)
                                           -0.0002  0.4171  0.0227 -0.1164 -0.0263
                                           -0.7821 -0.0265 -0.4426 -0.0167  0.0091
                                            0.0063  0.0367 -0.0343 -0.0089
    11. (1.98895) BD ( 1) O   9 - C  34  
                ( 67.97%)   0.8244* O   9 s( 32.24%)p 2.10( 67.69%)d 0.00(  0.06%)
                                           -0.0000  0.5678 -0.0012  0.0499 -0.0023
                                            0.5134  0.0049  0.6409  0.0007  0.0013
                                            0.0049  0.0169 -0.0047  0.0177
                ( 32.03%)   0.5660* C  34 s( 18.42%)p 4.41( 81.33%)d 0.01(  0.25%)
                                           -0.0000  0.4279  0.0336 -0.1009  0.0057
                                           -0.5933 -0.0063 -0.6708 -0.0336  0.0024
                                            0.0049  0.0432 -0.0195  0.0140
    12. (1.99280) BD ( 1) O   9 - C  59  
                ( 68.82%)   0.8296* O   9 s( 27.36%)p 2.65( 72.57%)d 0.00(  0.06%)
                                           -0.0001 -0.5230 -0.0107 -0.2092 -0.0004
                                            0.8081  0.0156 -0.1684  0.0168  0.0099
                                           -0.0057  0.0170  0.0141  0.0048
                ( 31.18%)   0.5584* C  59 s( 19.18%)p 4.20( 80.57%)d 0.01(  0.24%)
                                           -0.0002 -0.4379  0.0095  0.2274 -0.0083
                                           -0.8497  0.0125  0.1749 -0.0347  0.0206
                                           -0.0036  0.0132  0.0355  0.0231
    13. (1.98801) BD ( 1) O  10 - C  46  
                ( 67.97%)   0.8244* O  10 s( 31.22%)p 2.20( 68.71%)d 0.00(  0.07%)
                                           -0.0000  0.5587  0.0003  0.8075  0.0039
                                            0.0876 -0.0056 -0.1652 -0.0041  0.0141
                                           -0.0032  0.0004  0.0175 -0.0134
                ( 32.03%)   0.5660* C  46 s( 19.06%)p 4.23( 80.68%)d 0.01(  0.26%)
                                            0.0000  0.4354  0.0323 -0.8789 -0.0193
                                           -0.0661 -0.0220  0.1706  0.0009  0.0068
                                           -0.0194 -0.0003  0.0418 -0.0204
    14. (1.99271) BD ( 1) O  10 - C  63  
                ( 67.61%)   0.8223* O  10 s( 26.78%)p 2.73( 73.15%)d 0.00(  0.07%)
                                            0.0000  0.5174  0.0112 -0.3309 -0.0236
                                            0.6352 -0.0006  0.4668  0.0072 -0.0043
                                           -0.0030  0.0207 -0.0159 -0.0023
                ( 32.39%)   0.5691* C  63 s( 19.89%)p 4.02( 79.88%)d 0.01(  0.23%)
                                            0.0002  0.4458 -0.0107  0.3240  0.0234
                                           -0.6721  0.0311 -0.4904  0.0111 -0.0241
                                           -0.0180  0.0339 -0.0164 -0.0020
    15. (1.99088) BD ( 1) O  11 - C  21  
                ( 67.61%)   0.8223* O  11 s( 32.02%)p 2.12( 67.91%)d 0.00(  0.07%)
                                            0.0000  0.5659  0.0003  0.6140 -0.0009
                                            0.5155  0.0054  0.1906  0.0061  0.0215
                                           -0.0007  0.0007  0.0095 -0.0122
                ( 32.39%)   0.5691* C  21 s( 19.90%)p 4.01( 79.85%)d 0.01(  0.26%)
                                            0.0000  0.4442  0.0412 -0.6483 -0.0307
                                           -0.5815  0.0016 -0.1975  0.0035  0.0412
                                            0.0169  0.0124  0.0059 -0.0194
    16. (1.99200) BD ( 1) O  11 - C  55  
                ( 67.89%)   0.8240* O  11 s( 26.82%)p 2.73( 73.10%)d 0.00(  0.07%)
                                           -0.0001 -0.5178 -0.0092 -0.0692  0.0171
                                            0.3658  0.0170  0.7693  0.0079  0.0037
                                            0.0139 -0.0112 -0.0013 -0.0196
                ( 32.11%)   0.5666* C  55 s( 19.82%)p 4.03( 79.94%)d 0.01(  0.24%)
                                           -0.0002 -0.4451  0.0100  0.0925 -0.0337
                                           -0.3684 -0.0088 -0.8083  0.0239  0.0028
                                            0.0061 -0.0326  0.0074 -0.0348
    17. (1.99417) BD ( 1) O  12 - C  23  
                ( 67.56%)   0.8220* O  12 s( 40.09%)p 1.49( 59.82%)d 0.00(  0.09%)
                                            0.0000 -0.6329 -0.0171  0.7077  0.0188
                                            0.1227 -0.0038  0.2863  0.0068  0.0021
                                           -0.0200  0.0004 -0.0208  0.0066
                ( 32.44%)   0.5695* C  23 s( 27.68%)p 2.60( 72.06%)d 0.01(  0.27%)
                                            0.0002 -0.5232  0.0553 -0.4962 -0.0392
                                            0.5470 -0.0019 -0.4139 -0.0471  0.0342
                                           -0.0300  0.0222 -0.0085  0.0059
    18. (1.99141) BD ( 2) O  12 - C  23  
                ( 70.23%)   0.8380* O  12 s(  5.71%)p16.50( 94.16%)d 0.02(  0.13%)
                                           -0.0000  0.2388  0.0067  0.1294 -0.0035
                                            0.9416  0.0098 -0.1953 -0.0036 -0.0267
                                            0.0028 -0.0195 -0.0148  0.0004
                ( 29.77%)   0.5456* C  23 s(  3.78%)p25.31( 95.77%)d 0.12(  0.45%)
                                           -0.0001  0.1928 -0.0256  0.5899 -0.0013
                                            0.7763 -0.0383  0.0712  0.0221  0.0352
                                            0.0186  0.0251  0.0471 -0.0063
    19. (1.98053) BD ( 1) N  13 - C  18  
                ( 64.06%)   0.8004* N  13 s( 31.27%)p 2.20( 68.70%)d 0.00(  0.03%)
                                            0.0001  0.5592  0.0020 -0.2455  0.0085
                                           -0.0868 -0.0011  0.7868 -0.0039  0.0029
                                           -0.0032 -0.0025 -0.0019  0.0151
                ( 35.94%)   0.5995* C  18 s( 21.71%)p 3.60( 78.17%)d 0.01(  0.12%)
                                            0.0002  0.4660  0.0005  0.2717 -0.0115
                                            0.0584  0.0070 -0.8391 -0.0148  0.0026
                                           -0.0140 -0.0051  0.0005  0.0311
    20. (1.97549) BD ( 1) N  13 - C  27  
                ( 62.42%)   0.7900* N  13 s( 32.77%)p 2.05( 67.20%)d 0.00(  0.04%)
                                           -0.0000  0.5724 -0.0056 -0.0942  0.0049
                                           -0.6374  0.0039 -0.5066 -0.0120  0.0012
                                           -0.0032  0.0150 -0.0107  0.0023
                ( 37.58%)   0.6131* C  27 s( 22.46%)p 3.45( 77.40%)d 0.01(  0.14%)
                                           -0.0001  0.4738  0.0127  0.0768 -0.0068
                                            0.6640  0.0030  0.5713  0.0266  0.0052
                                            0.0049  0.0316 -0.0177  0.0048
    21. (1.98003) BD ( 1) N  13 - C  31  
                ( 62.10%)   0.7880* N  13 s( 34.40%)p 1.91( 65.56%)d 0.00(  0.04%)
                                            0.0000  0.5865  0.0079  0.4984 -0.0049
                                            0.6075 -0.0145 -0.1943 -0.0100  0.0175
                                           -0.0066 -0.0031  0.0005 -0.0062
                ( 37.90%)   0.6157* C  31 s( 25.73%)p 2.88( 74.14%)d 0.00(  0.13%)
                                            0.0000  0.5070  0.0177 -0.4719 -0.0246
                                           -0.6879 -0.0115  0.2109  0.0192  0.0284
                                           -0.0102 -0.0092 -0.0085 -0.0148
    22. (1.97041) BD ( 1) C  14 - H  15  
                ( 61.10%)   0.7817* C  14 s( 24.34%)p 3.11( 75.61%)d 0.00(  0.06%)
                                           -0.0001  0.4933  0.0070 -0.6405 -0.0083
                                           -0.4410 -0.0174 -0.3883  0.0127  0.0165
                                            0.0138  0.0079  0.0048 -0.0044
                ( 38.90%)   0.6237* H  15 s(100.00%)
                                            1.0000 -0.0023
    23. (1.97772) BD ( 1) C  14 - H  16  
                ( 59.35%)   0.7704* C  14 s( 23.56%)p 3.24( 76.37%)d 0.00(  0.07%)
                                           -0.0002  0.4854  0.0045  0.1665 -0.0207
                                           -0.3765 -0.0144  0.7704  0.0032 -0.0016
                                            0.0084 -0.0185 -0.0038  0.0167
                ( 40.65%)   0.6375* H  16 s(100.00%)
                                            1.0000 -0.0018
    24. (1.96716) BD ( 1) C  14 - C  28  
                ( 48.63%)   0.6973* C  14 s( 25.83%)p 2.87( 74.14%)d 0.00(  0.03%)
                                            0.0004  0.5081 -0.0085  0.7080 -0.0164
                                           -0.0291 -0.0273 -0.4881  0.0046 -0.0020
                                           -0.0127  0.0014  0.0110 -0.0005
                ( 51.37%)   0.7167* C  28 s( 26.89%)p 2.72( 73.06%)d 0.00(  0.04%)
                                           -0.0000  0.5186 -0.0010 -0.6885  0.0000
                                            0.0990 -0.0291  0.4958 -0.0145 -0.0026
                                           -0.0167  0.0006  0.0124 -0.0000
    25. (1.97386) BD ( 1) C  14 - C  46  
                ( 50.40%)   0.7099* C  14 s( 26.00%)p 2.85( 73.97%)d 0.00(  0.03%)
                                            0.0002  0.5099 -0.0019 -0.2448 -0.0186
                                            0.8138 -0.0154  0.1287  0.0219 -0.0088
                                           -0.0005  0.0056 -0.0112 -0.0065
                ( 49.60%)   0.7043* C  46 s( 26.57%)p 2.76( 73.39%)d 0.00(  0.04%)
                                            0.0000  0.5154  0.0032  0.2814 -0.0276
                                           -0.7895  0.0068 -0.1718  0.0328 -0.0117
                                           -0.0000  0.0057 -0.0125 -0.0085
    26. (1.95413) BD ( 1) C  17 - C  29  
                ( 51.51%)   0.7177* C  17 s( 26.10%)p 2.83( 73.86%)d 0.00(  0.04%)
                                            0.0001  0.5109  0.0069 -0.8047  0.0086
                                            0.0154  0.0094 -0.3009 -0.0085 -0.0003
                                            0.0097 -0.0004  0.0151 -0.0070
                ( 48.49%)   0.6963* C  29 s( 27.58%)p 2.62( 72.39%)d 0.00(  0.03%)
                                            0.0005  0.5251  0.0068  0.7567 -0.0135
                                           -0.0899  0.0033  0.3777 -0.0179 -0.0007
                                            0.0097 -0.0022  0.0147 -0.0056
    27. (1.96393) BD ( 1) C  17 - C  31  
                ( 50.34%)   0.7095* C  17 s( 23.77%)p 3.20( 76.18%)d 0.00(  0.05%)
                                            0.0001  0.4875 -0.0006 -0.0160  0.0005
                                           -0.1164  0.0203  0.8645  0.0140 -0.0009
                                            0.0019 -0.0085 -0.0014  0.0212
                ( 49.66%)   0.7047* C  31 s( 30.29%)p 2.30( 69.67%)d 0.00(  0.04%)
                                            0.0002  0.5496 -0.0295  0.0526 -0.0127
                                            0.1165  0.0200 -0.8238  0.0348 -0.0000
                                           -0.0001 -0.0043 -0.0034  0.0192
    28. (1.95317) BD ( 1) C  17 - C  44  
                ( 50.42%)   0.7100* C  17 s( 24.48%)p 3.08( 75.47%)d 0.00(  0.04%)
                                            0.0001  0.4947 -0.0088  0.4359 -0.0077
                                           -0.6595  0.0097 -0.3593 -0.0230 -0.0148
                                           -0.0063  0.0089 -0.0063 -0.0069
                ( 49.58%)   0.7042* C  44 s( 25.42%)p 2.93( 74.54%)d 0.00(  0.03%)
                                            0.0002  0.5040 -0.0137 -0.4424  0.0011
                                            0.6700 -0.0030  0.3157 -0.0333 -0.0132
                                           -0.0057  0.0090 -0.0062 -0.0045
    29. (1.95964) BD ( 1) C  17 - C  51  
                ( 52.18%)   0.7223* C  17 s( 25.60%)p 2.90( 74.36%)d 0.00(  0.04%)
                                            0.0002  0.5060  0.0057  0.4017 -0.0124
                                            0.7419  0.0002 -0.1777 -0.0041  0.0147
                                           -0.0029 -0.0058 -0.0092 -0.0091
                ( 47.82%)   0.6915* C  51 s( 28.30%)p 2.53( 71.67%)d 0.00(  0.04%)
                                            0.0003  0.5319 -0.0039 -0.3447  0.0003
                                           -0.7305  0.0279  0.2515 -0.0110  0.0136
                                           -0.0029 -0.0064 -0.0100 -0.0062
    30. (1.98297) BD ( 1) C  18 - H  19  
                ( 58.76%)   0.7666* C  18 s( 25.59%)p 2.90( 74.33%)d 0.00(  0.08%)
                                            0.0001 -0.5059 -0.0015  0.7248  0.0047
                                            0.4665 -0.0098 -0.0132 -0.0123 -0.0193
                                            0.0013 -0.0017 -0.0116  0.0159
                ( 41.24%)   0.6422* H  19 s(100.00%)
                                           -1.0000  0.0015
    31. (1.98283) BD ( 1) C  18 - H  20  
                ( 58.52%)   0.7650* C  18 s( 25.39%)p 2.94( 74.53%)d 0.00(  0.08%)
                                           -0.0001  0.5039  0.0006 -0.1578 -0.0162
                                            0.7996 -0.0036  0.2839  0.0089 -0.0089
                                           -0.0045  0.0147 -0.0182 -0.0125
                ( 41.48%)   0.6440* H  20 s(100.00%)
                                            1.0000 -0.0014
    32. (1.98892) BD ( 1) C  18 - C  71  
                ( 50.77%)   0.7126* C  18 s( 27.21%)p 2.67( 72.76%)d 0.00(  0.03%)
                                            0.0002  0.5216 -0.0007  0.6123 -0.0211
                                           -0.3722  0.0064  0.4620  0.0125 -0.0062
                                            0.0128 -0.0071  0.0025  0.0008
                ( 49.23%)   0.7016* C  71 s( 25.22%)p 2.96( 74.76%)d 0.00(  0.02%)
                                            0.0004  0.5022  0.0040 -0.5759 -0.0102
                                            0.3714  0.0076 -0.5268 -0.0143 -0.0070
                                            0.0094 -0.0065  0.0028  0.0007
    33. (1.98060) BD ( 1) C  21 - H  22  
                ( 58.23%)   0.7631* C  21 s( 26.65%)p 2.75( 73.26%)d 0.00(  0.09%)
                                            0.0002 -0.5162 -0.0054 -0.0618  0.0188
                                           -0.5480 -0.0072  0.6541  0.0113 -0.0033
                                            0.0050  0.0252  0.0119 -0.0098
                ( 41.77%)   0.6463* H  22 s(100.00%)
                                           -1.0000  0.0052
    34. (1.96946) BD ( 1) C  21 - C  42  
                ( 50.00%)   0.7071* C  21 s( 26.45%)p 2.78( 73.51%)d 0.00(  0.04%)
                                            0.0000  0.5143 -0.0061 -0.2260 -0.0379
                                            0.4003  0.0040  0.7215 -0.0424 -0.0043
                                           -0.0052  0.0133 -0.0053  0.0116
                ( 50.00%)   0.7071* C  42 s( 24.59%)p 3.07( 75.38%)d 0.00(  0.04%)
                                            0.0002  0.4958 -0.0090  0.0860 -0.0411
                                           -0.4495  0.0251 -0.7361 -0.0116 -0.0029
                                           -0.0036  0.0137 -0.0031  0.0125
    35. (1.96615) BD ( 1) C  21 - C  53  
                ( 48.01%)   0.6929* C  21 s( 26.81%)p 2.73( 73.15%)d 0.00(  0.04%)
                                            0.0002  0.5173 -0.0220  0.7215 -0.0029
                                           -0.4463  0.0014  0.1027 -0.0345 -0.0130
                                            0.0041 -0.0028  0.0122 -0.0075
                ( 51.99%)   0.7211* C  53 s( 23.12%)p 3.32( 76.84%)d 0.00(  0.04%)
                                            0.0001  0.4808 -0.0082 -0.8027  0.0202
                                            0.2952 -0.0195 -0.1865 -0.0362 -0.0117
                                            0.0075 -0.0027  0.0104 -0.0079
    36. (1.97419) BD ( 1) C  23 - C  33  
                ( 47.63%)   0.6901* C  23 s( 41.13%)p 1.43( 58.82%)d 0.00(  0.05%)
                                           -0.0003 -0.6398 -0.0443  0.0734 -0.0220
                                            0.0327  0.0072  0.7622 -0.0176 -0.0023
                                           -0.0063  0.0003  0.0003 -0.0209
                ( 52.37%)   0.7237* C  33 s( 23.07%)p 3.33( 76.87%)d 0.00(  0.06%)
                                           -0.0000 -0.4803  0.0070 -0.0745 -0.0151
                                            0.0109  0.0043 -0.8733 -0.0056 -0.0007
                                           -0.0019 -0.0005  0.0002 -0.0245
    37. (1.97940) BD ( 1) C  24 - H  25  
                ( 59.23%)   0.7696* C  24 s( 24.31%)p 3.11( 75.62%)d 0.00(  0.07%)
                                           -0.0001  0.4931  0.0008  0.1440  0.0137
                                           -0.0055  0.0263  0.8570  0.0083  0.0012
                                            0.0074 -0.0009 -0.0013  0.0250
                ( 40.77%)   0.6385* H  25 s(100.00%)
                                            1.0000 -0.0023
    38. (1.97601) BD ( 1) C  24 - H  26  
                ( 59.46%)   0.7711* C  24 s( 25.16%)p 2.97( 74.77%)d 0.00(  0.07%)
                                           -0.0001  0.5014  0.0149  0.2996  0.0109
                                            0.7388  0.0057 -0.3344  0.0133  0.0143
                                           -0.0054 -0.0140 -0.0142 -0.0058
                ( 40.54%)   0.6367* H  26 s(100.00%)
                                            1.0000 -0.0011
    39. (1.97170) BD ( 1) C  24 - C  39  
                ( 49.74%)   0.7053* C  24 s( 24.53%)p 3.08( 75.45%)d 0.00(  0.03%)
                                            0.0002  0.4951 -0.0110  0.4186  0.0229
                                           -0.6692  0.0298 -0.3606 -0.0018 -0.0096
                                           -0.0056  0.0093 -0.0066 -0.0029
                ( 50.26%)   0.7089* C  39 s( 24.85%)p 3.02( 75.12%)d 0.00(  0.03%)
                                            0.0002  0.4984 -0.0091 -0.4033  0.0363
                                            0.6732  0.0083  0.3657 -0.0155 -0.0112
                                           -0.0045  0.0097 -0.0053 -0.0037
    40. (1.97860) BD ( 1) C  24 - C  51  
                ( 49.53%)   0.7038* C  24 s( 25.72%)p 2.89( 74.26%)d 0.00(  0.03%)
                                            0.0003  0.5071 -0.0060 -0.8447  0.0045
                                           -0.0703  0.0333 -0.1513  0.0065  0.0033
                                            0.0050 -0.0010  0.0139 -0.0075
                ( 50.47%)   0.7104* C  51 s( 28.24%)p 2.54( 71.72%)d 0.00(  0.04%)
                                            0.0001  0.5314  0.0036  0.8164 -0.0143
                                            0.0750  0.0279  0.2098 -0.0088  0.0042
                                            0.0050 -0.0010  0.0176 -0.0075
    41. (1.96685) BD ( 1) C  27 - C  28  
                ( 50.54%)   0.7109* C  27 s( 29.90%)p 2.34( 70.06%)d 0.00(  0.04%)
                                           -0.0003 -0.5466  0.0133  0.7100 -0.0051
                                           -0.0685  0.0172  0.4374 -0.0121  0.0013
                                           -0.0168 -0.0002 -0.0122  0.0017
                ( 49.46%)   0.7033* C  28 s( 27.13%)p 2.68( 72.82%)d 0.00(  0.05%)
                                           -0.0004 -0.5208  0.0016 -0.7119  0.0165
                                            0.0894  0.0096 -0.4615 -0.0103  0.0043
                                           -0.0170  0.0027 -0.0142  0.0027
    42. (1.97220) BD ( 1) C  27 - C  34  
                ( 50.19%)   0.7084* C  27 s( 27.88%)p 2.59( 72.07%)d 0.00(  0.05%)
                                            0.0000  0.5280 -0.0065  0.6982 -0.0029
                                           -0.0458 -0.0326 -0.4789  0.0276 -0.0008
                                           -0.0184  0.0011  0.0126 -0.0013
                ( 49.81%)   0.7058* C  34 s( 28.75%)p 2.48( 71.21%)d 0.00(  0.04%)
                                            0.0003  0.5361 -0.0026 -0.7354  0.0244
                                            0.0479 -0.0248  0.4096  0.0109 -0.0020
                                           -0.0160  0.0007  0.0123  0.0004
    43. (1.96690) BD ( 1) C  28 - C  53  
                ( 49.85%)   0.7060* C  28 s( 28.33%)p 2.53( 71.62%)d 0.00(  0.05%)
                                            0.0001  0.5322 -0.0054  0.0669 -0.0052
                                            0.6062 -0.0188 -0.5863 -0.0146  0.0030
                                           -0.0040 -0.0181 -0.0090  0.0044
                ( 50.15%)   0.7082* C  53 s( 26.73%)p 2.74( 73.24%)d 0.00(  0.04%)
                                            0.0002  0.5170 -0.0014 -0.0504  0.0008
                                           -0.6004 -0.0244  0.6067 -0.0280  0.0013
                                           -0.0029 -0.0160 -0.0090  0.0040
    44. (1.96859) BD ( 1) C  29 - H  30  
                ( 60.03%)   0.7748* C  29 s( 22.49%)p 3.44( 77.42%)d 0.00(  0.08%)
                                           -0.0002  0.4742  0.0059  0.1002 -0.0003
                                            0.4362  0.0107 -0.7571 -0.0234  0.0028
                                           -0.0037 -0.0212 -0.0055  0.0182
                ( 39.97%)   0.6322* H  30 s(100.00%)
                                            1.0000 -0.0024
    45. (1.97380) BD ( 1) C  29 - C  36  
                ( 51.57%)   0.7181* C  29 s( 24.12%)p 3.14( 75.84%)d 0.00(  0.04%)
                                            0.0001  0.4911 -0.0045 -0.5371  0.0126
                                            0.4640  0.0194  0.5040 -0.0078 -0.0136
                                           -0.0102  0.0076  0.0012 -0.0034
                ( 48.43%)   0.6959* C  36 s( 24.37%)p 3.10( 75.60%)d 0.00(  0.03%)
                                            0.0003  0.4935 -0.0131  0.6070  0.0002
                                           -0.4467  0.0227 -0.4330  0.0037 -0.0119
                                           -0.0094  0.0065  0.0022 -0.0015
    46. (1.96058) BD ( 1) C  29 - C  53  
                ( 49.84%)   0.7060* C  29 s( 25.63%)p 2.90( 74.33%)d 0.00(  0.04%)
                                            0.0003  0.5063 -0.0068 -0.3571  0.0235
                                           -0.7652  0.0118 -0.1705 -0.0216  0.0132
                                            0.0045  0.0079 -0.0085 -0.0061
                ( 50.16%)   0.7082* C  53 s( 24.88%)p 3.02( 75.09%)d 0.00(  0.03%)
                                            0.0000  0.4987 -0.0085  0.4819  0.0090
                                            0.6659 -0.0037  0.2725 -0.0316  0.0128
                                            0.0037  0.0075 -0.0063 -0.0071
    47. (1.97453) BD ( 1) C  31 - H  32  
                ( 59.78%)   0.7732* C  31 s( 27.77%)p 2.60( 72.15%)d 0.00(  0.09%)
                                           -0.0004  0.5268  0.0133 -0.2445  0.0137
                                            0.6883  0.0064  0.4330  0.0120 -0.0150
                                           -0.0100  0.0179 -0.0142 -0.0032
                ( 40.22%)   0.6342* H  32 s(100.00%)
                                            1.0000 -0.0044
    48. (1.94922) BD ( 1) C  33 - C  39  
                ( 52.56%)   0.7250* C  33 s( 25.14%)p 2.98( 74.82%)d 0.00(  0.04%)
                                           -0.0000  0.5014  0.0031  0.3142  0.0150
                                            0.7503 -0.0135 -0.2932 -0.0133  0.0119
                                           -0.0026 -0.0064 -0.0109 -0.0080
                ( 47.44%)   0.6888* C  39 s( 25.84%)p 2.87( 74.13%)d 0.00(  0.03%)
                                            0.0007  0.5082 -0.0090 -0.3352  0.0199
                                           -0.7370  0.0013  0.2919 -0.0129  0.0101
                                           -0.0024 -0.0090 -0.0083 -0.0052
    49. (1.95347) BD ( 1) C  33 - C  44  
                ( 50.18%)   0.7084* C  33 s( 26.31%)p 2.80( 73.65%)d 0.00(  0.04%)
                                            0.0001  0.5130 -0.0035 -0.8272  0.0093
                                           -0.0799 -0.0091 -0.2123 -0.0233  0.0034
                                            0.0053  0.0005  0.0166 -0.0086
                ( 49.82%)   0.7058* C  44 s( 25.22%)p 2.96( 74.74%)d 0.00(  0.04%)
                                            0.0002  0.5022 -0.0055  0.8359 -0.0067
                                            0.0765 -0.0025  0.2035 -0.0363  0.0029
                                            0.0078  0.0013  0.0161 -0.0069
    50. (1.96486) BD ( 1) C  33 - C  48  
                ( 53.30%)   0.7301* C  33 s( 25.41%)p 2.93( 74.55%)d 0.00(  0.04%)
                                            0.0001  0.5039  0.0120  0.4589  0.0050
                                           -0.6555  0.0093 -0.3242 -0.0035 -0.0152
                                           -0.0065  0.0077 -0.0046 -0.0066
                ( 46.70%)   0.6834* C  48 s( 28.41%)p 2.52( 71.56%)d 0.00(  0.03%)
                                            0.0006  0.5328 -0.0122 -0.4021  0.0076
                                            0.6533 -0.0182  0.3555 -0.0165 -0.0130
                                           -0.0072  0.0081 -0.0042 -0.0024
    51. (1.97673) BD ( 1) C  34 - H  35  
                ( 58.96%)   0.7678* C  34 s( 25.45%)p 2.93( 74.47%)d 0.00(  0.08%)
                                           -0.0002  0.5045 -0.0053  0.6278  0.0041
                                           -0.3126 -0.0145  0.5025  0.0095 -0.0111
                                            0.0223 -0.0103  0.0097  0.0001
                ( 41.04%)   0.6406* H  35 s(100.00%)
                                            1.0000 -0.0038
    52. (1.96412) BD ( 1) C  34 - C  44  
                ( 49.54%)   0.7039* C  34 s( 27.27%)p 2.67( 72.69%)d 0.00(  0.04%)
                                           -0.0001  0.5222 -0.0038  0.2320 -0.0004
                                            0.7388 -0.0332 -0.3548 -0.0172  0.0100
                                           -0.0026 -0.0124 -0.0098 -0.0058
                ( 50.46%)   0.7103* C  44 s( 24.08%)p 3.15( 75.88%)d 0.00(  0.04%)
                                            0.0002  0.4907 -0.0003 -0.3117  0.0032
                                           -0.7374 -0.0090  0.3412 -0.0359  0.0115
                                           -0.0046 -0.0117 -0.0105 -0.0044
    53. (1.98355) BD ( 1) C  36 - H  37  
                ( 59.04%)   0.7684* C  36 s( 24.98%)p 3.00( 74.95%)d 0.00(  0.06%)
                                           -0.0000  0.4998  0.0059  0.2110 -0.0011
                                            0.0268  0.0264  0.8387  0.0108  0.0007
                                            0.0108  0.0011 -0.0007  0.0228
                ( 40.96%)   0.6400* H  37 s(100.00%)
                                            1.0000 -0.0013
    54. (1.98190) BD ( 1) C  36 - H  38  
                ( 59.43%)   0.7709* C  36 s( 25.44%)p 2.93( 74.49%)d 0.00(  0.07%)
                                           -0.0001  0.5041  0.0153 -0.0449  0.0007
                                            0.8019  0.0169 -0.3154  0.0129 -0.0021
                                            0.0022 -0.0141 -0.0208 -0.0061
                ( 40.57%)   0.6370* H  38 s(100.00%)
                                            1.0000 -0.0006
    55. (1.96507) BD ( 1) C  36 - C  42  
                ( 49.51%)   0.7036* C  36 s( 24.96%)p 3.01( 75.01%)d 0.00(  0.03%)
                                            0.0004  0.4994 -0.0131 -0.7645 -0.0009
                                           -0.3942  0.0362 -0.0937  0.0123  0.0125
                                            0.0039  0.0009  0.0087 -0.0074
                ( 50.49%)   0.7105* C  42 s( 23.46%)p 3.26( 76.50%)d 0.00(  0.04%)
                                            0.0000  0.4843 -0.0096  0.7404 -0.0265
                                            0.4398  0.0337  0.1465  0.0062  0.0130
                                            0.0024  0.0016  0.0089 -0.0102
    56. (1.97800) BD ( 1) C  39 - H  40  
                ( 59.99%)   0.7745* C  39 s( 24.80%)p 3.03( 75.14%)d 0.00(  0.07%)
                                           -0.0001  0.4978  0.0117  0.8450  0.0102
                                            0.0341  0.0101  0.1891 -0.0165  0.0019
                                            0.0084 -0.0001  0.0224 -0.0094
                ( 40.01%)   0.6325* H  40 s(100.00%)
                                            1.0000 -0.0029
    57. (1.97840) BD ( 1) C  39 - H  41  
                ( 59.29%)   0.7700* C  39 s( 24.23%)p 3.12( 75.70%)d 0.00(  0.07%)
                                            0.0002 -0.4923 -0.0038  0.0992 -0.0217
                                           -0.0434 -0.0094  0.8628  0.0146  0.0001
                                           -0.0049  0.0016 -0.0020 -0.0259
                ( 40.71%)   0.6380* H  41 s(100.00%)
                                           -1.0000  0.0019
    58. (1.97384) BD ( 1) C  42 - H  43  
                ( 59.87%)   0.7738* C  42 s( 25.85%)p 2.87( 74.08%)d 0.00(  0.07%)
                                           -0.0001  0.5079  0.0217 -0.6498 -0.0093
                                            0.5592  0.0088 -0.0749 -0.0053 -0.0224
                                            0.0040 -0.0030  0.0032 -0.0126
                ( 40.13%)   0.6335* H  43 s(100.00%)
                                            1.0000 -0.0022
    59. (1.97467) BD ( 1) C  42 - C  46  
                ( 51.04%)   0.7144* C  42 s( 25.66%)p 2.90( 74.30%)d 0.00(  0.03%)
                                            0.0002  0.5066 -0.0036 -0.1431 -0.0331
                                           -0.5390  0.0232  0.6561  0.0028  0.0020
                                           -0.0044 -0.0154 -0.0062  0.0062
                ( 48.96%)   0.6997* C  46 s( 27.96%)p 2.58( 72.00%)d 0.00(  0.04%)
                                            0.0003  0.5287 -0.0096  0.0936 -0.0116
                                            0.5234  0.0068 -0.6609  0.0195  0.0041
                                           -0.0041 -0.0151 -0.0075  0.0074
    60. (1.97125) BD ( 1) C  44 - H  45  
                ( 61.13%)   0.7819* C  44 s( 24.90%)p 3.01( 75.04%)d 0.00(  0.07%)
                                            0.0002 -0.4987 -0.0176  0.0882  0.0013
                                            0.0283  0.0050  0.8609  0.0231  0.0001
                                           -0.0049 -0.0011 -0.0002 -0.0253
                ( 38.87%)   0.6235* H  45 s(100.00%)
                                           -1.0000  0.0036
    61. (1.98366) BD ( 1) C  46 - H  47  
                ( 57.80%)   0.7603* C  46 s( 26.32%)p 2.80( 73.59%)d 0.00(  0.09%)
                                           -0.0001  0.5130 -0.0077  0.3675  0.0045
                                            0.3118 -0.0055  0.7095  0.0158  0.0078
                                            0.0191  0.0154  0.0011  0.0145
                ( 42.20%)   0.6496* H  47 s(100.00%)
                                            1.0000 -0.0040
    62. (1.98647) BD ( 1) C  48 - H  49  
                ( 57.42%)   0.7577* C  48 s( 25.68%)p 2.89( 74.24%)d 0.00(  0.09%)
                                           -0.0001  0.5067 -0.0062 -0.2496  0.0159
                                           -0.7517 -0.0143  0.3382 -0.0152  0.0164
                                           -0.0060 -0.0146 -0.0176 -0.0058
                ( 42.58%)   0.6526* H  49 s(100.00%)
                                            1.0000 -0.0013
    63. (1.98408) BD ( 1) C  48 - H  50  
                ( 58.33%)   0.7637* C  48 s( 26.01%)p 2.84( 73.91%)d 0.00(  0.08%)
                                            0.0001 -0.5100 -0.0029  0.0935 -0.0155
                                            0.0091  0.0166  0.8543  0.0027 -0.0015
                                           -0.0078 -0.0015  0.0019 -0.0271
                ( 41.67%)   0.6455* H  50 s(100.00%)
                                           -1.0000  0.0016
    64. (1.97931) BD ( 1) C  51 - H  52  
                ( 58.36%)   0.7639* C  51 s( 25.06%)p 2.99( 74.85%)d 0.00(  0.09%)
                                            0.0002 -0.5004  0.0107  0.1200 -0.0082
                                           -0.1297 -0.0043  0.8467  0.0163  0.0005
                                           -0.0068  0.0077  0.0001 -0.0283
                ( 41.64%)   0.6453* H  52 s(100.00%)
                                           -1.0000  0.0042
    65. (1.97052) BD ( 1) C  53 - H  54  
                ( 60.38%)   0.7771* C  53 s( 24.88%)p 3.02( 75.05%)d 0.00(  0.07%)
                                           -0.0003  0.4985  0.0186  0.3462  0.0024
                                           -0.3289 -0.0028 -0.7224 -0.0232 -0.0071
                                           -0.0151  0.0148  0.0009  0.0148
                ( 39.62%)   0.6294* H  54 s(100.00%)
                                            1.0000 -0.0022
    66. (1.99157) BD ( 1) C  55 - H  56  
                ( 57.61%)   0.7590* C  55 s( 26.93%)p 2.71( 73.00%)d 0.00(  0.07%)
                                           -0.0000  0.5187 -0.0151 -0.6615 -0.0077
                                           -0.5270 -0.0077 -0.1204 -0.0043  0.0205
                                            0.0085  0.0034  0.0035 -0.0139
                ( 42.39%)   0.6511* H  56 s(100.00%)
                                            1.0000  0.0001
    67. (1.99617) BD ( 1) C  55 - H  57  
                ( 56.99%)   0.7549* C  55 s( 26.78%)p 2.73( 73.14%)d 0.00(  0.07%)
                                            0.0001  0.5174  0.0108  0.7430  0.0091
                                           -0.4229  0.0127 -0.0064  0.0129 -0.0183
                                           -0.0040  0.0002  0.0111 -0.0164
                ( 43.01%)   0.6558* H  57 s(100.00%)
                                            1.0000 -0.0026
    68. (1.99634) BD ( 1) C  55 - H  58  
                ( 56.82%)   0.7538* C  55 s( 26.46%)p 2.78( 73.46%)d 0.00(  0.08%)
                                            0.0000  0.5143  0.0090 -0.0008  0.0080
                                            0.6372  0.0100 -0.5729  0.0144  0.0018
                                            0.0003 -0.0256 -0.0091  0.0053
                ( 43.18%)   0.6571* H  58 s(100.00%)
                                            1.0000 -0.0021
    69. (1.99149) BD ( 1) C  59 - H  60  
                ( 57.84%)   0.7605* C  59 s( 27.16%)p 2.68( 72.77%)d 0.00(  0.07%)
                                           -0.0000  0.5210 -0.0118  0.1445 -0.0001
                                           -0.3832 -0.0041 -0.7482 -0.0065 -0.0029
                                           -0.0069  0.0208 -0.0017  0.0148
                ( 42.16%)   0.6493* H  60 s(100.00%)
                                            1.0000 -0.0003
    70. (1.99601) BD ( 1) C  59 - H  61  
                ( 57.13%)   0.7558* C  59 s( 26.76%)p 2.73( 73.17%)d 0.00(  0.07%)
                                            0.0001  0.5172  0.0068 -0.6575 -0.0065
                                           -0.3561  0.0158  0.4151  0.0033  0.0179
                                           -0.0160 -0.0093  0.0088 -0.0010
                ( 42.87%)   0.6548* H  61 s(100.00%)
                                            1.0000 -0.0018
    71. (1.99589) BD ( 1) C  59 - H  62  
                ( 57.19%)   0.7562* C  59 s( 26.89%)p 2.72( 73.03%)d 0.00(  0.07%)
                                            0.0001  0.5185  0.0096  0.7028 -0.0019
                                            0.0217  0.0209  0.4852  0.0046 -0.0010
                                            0.0202  0.0004  0.0180  0.0020
                ( 42.81%)   0.6543* H  62 s(100.00%)
                                            1.0000 -0.0013
    72. (1.99158) BD ( 1) C  63 - H  64  
                ( 57.56%)   0.7587* C  63 s( 26.93%)p 2.71( 72.99%)d 0.00(  0.07%)
                                            0.0000 -0.5188  0.0143  0.8247  0.0114
                                            0.1642 -0.0006 -0.1507 -0.0035 -0.0063
                                            0.0081  0.0046 -0.0220  0.0102
                ( 42.44%)   0.6514* H  64 s(100.00%)
                                           -1.0000 -0.0000
    73. (1.99631) BD ( 1) C  63 - H  65  
                ( 56.80%)   0.7537* C  63 s( 26.60%)p 2.76( 73.32%)d 0.00(  0.08%)
                                            0.0001  0.5157  0.0105  0.0977  0.0155
                                            0.7193 -0.0074 -0.4538 -0.0095  0.0054
                                            0.0000 -0.0211 -0.0156 -0.0061
                ( 43.20%)   0.6573* H  65 s(100.00%)
                                            1.0000 -0.0019
    74. (1.99657) BD ( 1) C  63 - H  66  
                ( 56.86%)   0.7541* C  63 s( 26.58%)p 2.76( 73.34%)d 0.00(  0.08%)
                                            0.0001  0.5155  0.0091  0.4510  0.0144
                                            0.0277 -0.0071  0.7272 -0.0100  0.0054
                                            0.0196  0.0019  0.0070  0.0171
                ( 43.14%)   0.6568* H  66 s(100.00%)
                                            1.0000 -0.0021
    75. (1.99638) BD ( 1) C  67 - H  68  
                ( 56.91%)   0.7544* C  67 s( 26.65%)p 2.75( 73.28%)d 0.00(  0.08%)
                                           -0.0001 -0.5161 -0.0111  0.4769 -0.0066
                                            0.2771  0.0201  0.6543 -0.0048 -0.0058
                                           -0.0188 -0.0124 -0.0079 -0.0122
                ( 43.09%)   0.6564* H  68 s(100.00%)
                                           -1.0000  0.0020
    76. (1.99596) BD ( 1) C  67 - H  69  
                ( 57.05%)   0.7553* C  67 s( 26.70%)p 2.74( 73.23%)d 0.00(  0.08%)
                                            0.0001  0.5166  0.0076  0.7614  0.0086
                                            0.2841 -0.0169 -0.2674  0.0007  0.0158
                                           -0.0155 -0.0024  0.0140 -0.0078
                ( 42.95%)   0.6553* H  69 s(100.00%)
                                            1.0000 -0.0017
    77. (1.99136) BD ( 1) C  67 - H  70  
                ( 57.75%)   0.7600* C  67 s( 26.89%)p 2.72( 73.04%)d 0.00(  0.07%)
                                           -0.0000  0.5184 -0.0141 -0.4119 -0.0075
                                            0.5930  0.0072  0.4571  0.0039 -0.0145
                                           -0.0104  0.0187 -0.0046 -0.0052
                ( 42.25%)   0.6500* H  70 s(100.00%)
                                            1.0000 -0.0001
    78. (1.98853) BD ( 1) C  71 - H  72  
                ( 58.77%)   0.7666* C  71 s( 24.96%)p 3.00( 74.97%)d 0.00(  0.06%)
                                           -0.0001 -0.4996  0.0009 -0.1270  0.0062
                                            0.8216 -0.0058  0.2417  0.0066  0.0061
                                            0.0038 -0.0100  0.0191  0.0100
                ( 41.23%)   0.6421* H  72 s(100.00%)
                                           -1.0000  0.0006
    79. (1.98280) BD ( 1) C  71 - H  73  
                ( 58.34%)   0.7638* C  71 s( 24.85%)p 3.02( 75.08%)d 0.00(  0.06%)
                                           -0.0000  0.4985 -0.0033 -0.2979 -0.0056
                                            0.0177  0.0043  0.8134 -0.0088  0.0009
                                           -0.0143  0.0014  0.0017  0.0206
                ( 41.66%)   0.6454* H  73 s(100.00%)
                                            1.0000  0.0005
    80. (1.98788) BD ( 1) C  71 - H  74  
                ( 58.70%)   0.7661* C  71 s( 24.89%)p 3.01( 75.04%)d 0.00(  0.06%)
                                            0.0000  0.4989  0.0002  0.7502 -0.0078
                                            0.4312  0.0049 -0.0404 -0.0070  0.0190
                                           -0.0017  0.0011  0.0112 -0.0118
                ( 41.30%)   0.6427* H  74 s(100.00%)
                                            1.0000 -0.0006
    81. (1.99970) CR ( 1) O   1           s(100.00%)p 0.00(  0.00%)
                                            1.0000 -0.0001 -0.0000  0.0000  0.0000
                                            0.0002  0.0000 -0.0001  0.0000 -0.0000
                                           -0.0000 -0.0000 -0.0000  0.0000
    82. (1.99974) CR ( 1) O   3           s(100.00%)p 0.00(  0.00%)
                                            1.0000 -0.0000 -0.0000 -0.0001  0.0000
                                            0.0000 -0.0000 -0.0000 -0.0000 -0.0000
                                           -0.0000  0.0000  0.0000 -0.0000
    83. (1.99963) CR ( 1) O   5           s(100.00%)p 0.00(  0.00%)
                                            1.0000 -0.0003  0.0000  0.0002 -0.0000
                                           -0.0000 -0.0000 -0.0001 -0.0000  0.0000
                                           -0.0000  0.0000 -0.0000  0.0000
    84. (1.99974) CR ( 1) O   6           s(100.00%)
                                            1.0000 -0.0001 -0.0000  0.0001  0.0000
                                           -0.0000 -0.0000 -0.0000 -0.0000  0.0000
                                           -0.0000  0.0000  0.0000  0.0000
    85. (1.99972) CR ( 1) O   7           s(100.00%)p 0.00(  0.00%)
                                            1.0000 -0.0001 -0.0000  0.0000 -0.0000
                                            0.0002  0.0000  0.0001  0.0000  0.0000
                                            0.0000  0.0000 -0.0000 -0.0000
    86. (1.99974) CR ( 1) O   9           s(100.00%)
                                            1.0000 -0.0001 -0.0000 -0.0000 -0.0000
                                            0.0000  0.0000  0.0001  0.0000  0.0000
                                           -0.0000  0.0000  0.0000  0.0000
    87. (1.99974) CR ( 1) O  10           s(100.00%)
                                            1.0000 -0.0001  0.0000  0.0001  0.0000
                                            0.0001 -0.0000 -0.0000 -0.0000  0.0000
                                            0.0000 -0.0000  0.0000 -0.0000
    88. (1.99973) CR ( 1) O  11           s(100.00%)
                                            1.0000 -0.0001 -0.0000  0.0001  0.0000
                                            0.0000  0.0000 -0.0000  0.0000  0.0000
                                           -0.0000 -0.0000  0.0000 -0.0000
    89. (1.99970) CR ( 1) O  12           s(100.00%)p 0.00(  0.00%)
                                            1.0000 -0.0004  0.0000 -0.0004  0.0000
                                            0.0002 -0.0000 -0.0001 -0.0000 -0.0000
                                            0.0000 -0.0000  0.0000 -0.0000
    90. (1.99912) CR ( 1) N  13           s(100.00%)p 0.00(  0.00%)
                                            1.0000 -0.0001 -0.0000  0.0001  0.0000
                                           -0.0001  0.0000 -0.0000  0.0000 -0.0000
                                            0.0000  0.0000  0.0000 -0.0000
    91. (1.99897) CR ( 1) C  14           s(100.00%)p 0.00(  0.00%)
                                            1.0000 -0.0002  0.0000 -0.0003  0.0000
                                           -0.0003  0.0000  0.0003 -0.0000  0.0000
                                            0.0000 -0.0000 -0.0000  0.0000
    92. (1.99891) CR ( 1) C  17           s(100.00%)
                                            1.0000 -0.0003 -0.0000 -0.0001  0.0000
                                           -0.0001 -0.0000  0.0000  0.0000 -0.0000
                                            0.0000  0.0000  0.0000  0.0000
    93. (1.99908) CR ( 1) C  18           s(100.00%)p 0.00(  0.00%)
                                            1.0000 -0.0001  0.0000 -0.0002  0.0000
                                            0.0001 -0.0000  0.0001  0.0000  0.0000
                                           -0.0000  0.0000 -0.0000 -0.0000
    94. (1.99882) CR ( 1) C  21           s(100.00%)p 0.00(  0.00%)
                                            1.0000 -0.0001  0.0000 -0.0001  0.0000
                                            0.0002  0.0000 -0.0002  0.0000  0.0000
                                           -0.0000 -0.0000 -0.0000  0.0000
    95. (1.99909) CR ( 1) C  23           s(100.00%)p 0.00(  0.00%)
                                            1.0000 -0.0000 -0.0000  0.0001 -0.0000
                                            0.0000  0.0000  0.0004  0.0000 -0.0000
                                           -0.0000  0.0000  0.0000 -0.0000
    96. (1.99909) CR ( 1) C  24           s(100.00%)p 0.00(  0.00%)
                                            1.0000 -0.0002  0.0000  0.0002 -0.0000
                                            0.0002 -0.0000  0.0001 -0.0000  0.0000
                                           -0.0000 -0.0000 -0.0000  0.0000
    97. (1.99872) CR ( 1) C  27           s(100.00%)p 0.00(  0.00%)
                                            1.0000 -0.0000  0.0000  0.0002 -0.0000
                                           -0.0000  0.0000  0.0003  0.0000  0.0000
                                           -0.0000 -0.0000 -0.0000  0.0000
    98. (1.99877) CR ( 1) C  28           s(100.00%)p 0.00(  0.00%)
                                            1.0000 -0.0002  0.0000 -0.0003  0.0000
                                           -0.0001  0.0000 -0.0002 -0.0000  0.0000
                                           -0.0000  0.0000 -0.0000 -0.0000
    99. (1.99901) CR ( 1) C  29           s(100.00%)p 0.00(  0.00%)
                                            1.0000 -0.0003 -0.0000 -0.0002 -0.0000
                                            0.0003 -0.0000 -0.0004  0.0000 -0.0000
                                           -0.0000 -0.0000 -0.0000  0.0000
   100. (1.99866) CR ( 1) C  31           s(100.00%)p 0.00(  0.00%)
                                            1.0000  0.0002  0.0000  0.0001  0.0000
                                            0.0002  0.0000  0.0004  0.0000 -0.0000
                                            0.0000  0.0000  0.0000 -0.0000
   101. (1.99895) CR ( 1) C  33           s(100.00%)
                                            1.0000 -0.0001 -0.0000  0.0001 -0.0000
                                            0.0001  0.0000  0.0000  0.0000  0.0000
                                           -0.0000 -0.0000 -0.0000  0.0000
   102. (1.99873) CR ( 1) C  34           s(100.00%)p 0.00(  0.00%)
                                            1.0000 -0.0000  0.0000  0.0004 -0.0000
                                           -0.0000  0.0000 -0.0001 -0.0000 -0.0000
                                            0.0000 -0.0000 -0.0000 -0.0000
   103. (1.99913) CR ( 1) C  36           s(100.00%)p 0.00(  0.00%)
                                            1.0000 -0.0002  0.0000  0.0001  0.0000
                                            0.0003 -0.0000  0.0001 -0.0000 -0.0000
                                            0.0000 -0.0000 -0.0000  0.0000
   104. (1.99908) CR ( 1) C  39           s(100.00%)p 0.00(  0.00%)
                                            1.0000 -0.0003  0.0000  0.0004 -0.0000
                                            0.0003 -0.0000 -0.0004  0.0000 -0.0000
                                            0.0000  0.0000  0.0000  0.0000
   105. (1.99901) CR ( 1) C  42           s(100.00%)p 0.00(  0.00%)
                                            1.0000 -0.0001  0.0000 -0.0001  0.0000
                                            0.0003 -0.0000  0.0001  0.0000 -0.0000
                                            0.0000 -0.0000  0.0000 -0.0000
   106. (1.99896) CR ( 1) C  44           s(100.00%)p 0.00(  0.00%)
                                            1.0000 -0.0002  0.0000 -0.0001  0.0000
                                           -0.0001  0.0000 -0.0004  0.0000  0.0000
                                            0.0000 -0.0000 -0.0000  0.0000
   107. (1.99888) CR ( 1) C  46           s(100.00%)p 0.00(  0.00%)
                                            1.0000 -0.0001  0.0000  0.0001  0.0000
                                           -0.0001 -0.0000  0.0003 -0.0000 -0.0000
                                            0.0000  0.0000  0.0000  0.0000
   108. (1.99885) CR ( 1) C  48           s(100.00%)p 0.00(  0.00%)
                                            1.0000 -0.0002  0.0000  0.0002 -0.0000
                                           -0.0004  0.0000 -0.0003  0.0000  0.0000
                                            0.0000 -0.0000  0.0000  0.0000
   109. (1.99884) CR ( 1) C  51           s(100.00%)p 0.00(  0.00%)
                                            1.0000 -0.0001 -0.0000  0.0000  0.0000
                                            0.0002 -0.0000 -0.0003  0.0000 -0.0000
                                            0.0000 -0.0000  0.0000  0.0000
   110. (1.99892) CR ( 1) C  53           s(100.00%)p 0.00(  0.00%)
                                            1.0000 -0.0000  0.0000  0.0002 -0.0000
                                            0.0000  0.0000 -0.0003  0.0000 -0.0000
                                           -0.0000  0.0000  0.0000  0.0000
   111. (1.99901) CR ( 1) C  55           s(100.00%)p 0.00(  0.00%)
                                            1.0000 -0.0001 -0.0000 -0.0001 -0.0000
                                           -0.0001 -0.0000 -0.0001  0.0000  0.0000
                                            0.0000 -0.0000  0.0000 -0.0000
   112. (1.99898) CR ( 1) C  59           s(100.00%)p 0.00(  0.00%)
                                            1.0000 -0.0001  0.0000  0.0000 -0.0000
                                           -0.0001 -0.0000 -0.0001 -0.0000  0.0000
                                           -0.0000  0.0000  0.0000  0.0000
   113. (1.99902) CR ( 1) C  63           s(100.00%)p 0.00(  0.00%)
                                            1.0000 -0.0001 -0.0000 -0.0001 -0.0000
                                            0.0001 -0.0000  0.0001 -0.0000  0.0000
                                            0.0000 -0.0000  0.0000 -0.0000
   114. (1.99902) CR ( 1) C  67           s(100.00%)p 0.00(  0.00%)
                                            1.0000 -0.0001 -0.0000 -0.0001 -0.0000
                                            0.0002  0.0000 -0.0000  0.0000  0.0000
                                           -0.0000  0.0000  0.0000 -0.0000
   115. (1.99919) CR ( 1) C  71           s(100.00%)p 0.00(  0.00%)
                                            1.0000 -0.0002 -0.0000  0.0002  0.0000
                                           -0.0001 -0.0000  0.0002  0.0000  0.0000
                                           -0.0000  0.0000 -0.0000  0.0000
   116. (1.97054) LP ( 1) O   1           s( 33.71%)p 1.96( 66.24%)d 0.00(  0.05%)
                                            0.0001  0.5805 -0.0096  0.5542 -0.0091
                                           -0.2092  0.0093  0.5579 -0.0077  0.0059
                                           -0.0161  0.0051 -0.0085 -0.0100
   117. (1.94594) LP ( 2) O   1           s(  2.36%)p41.38( 97.58%)d 0.03(  0.06%)
                                            0.0000  0.1535 -0.0046 -0.6787  0.0175
                                            0.3285 -0.0076  0.6378 -0.0131 -0.0032
                                            0.0067 -0.0073  0.0086 -0.0213
   118. (1.98307) LP ( 1) O   3           s( 37.07%)p 1.70( 62.88%)d 0.00(  0.05%)
                                            0.0001  0.6087 -0.0159  0.5218 -0.0142
                                            0.1891 -0.0054 -0.5661  0.0064 -0.0016
                                            0.0202  0.0042 -0.0055 -0.0057
   119. (1.96508) LP ( 2) O   3           s(  1.50%)p65.63( 98.44%)d 0.04(  0.06%)
                                            0.0000  0.1224  0.0035  0.1788 -0.0078
                                           -0.9751  0.0256 -0.0295 -0.0016  0.0143
                                            0.0045 -0.0194 -0.0014  0.0025
   120. (1.95585) LP ( 1) O   5           s( 32.26%)p 2.10( 67.71%)d 0.00(  0.03%)
                                            0.0002  0.5679  0.0018  0.0587 -0.0028
                                            0.0858  0.0018  0.8163 -0.0001 -0.0011
                                            0.0000 -0.0052  0.0018 -0.0174
   121. (1.77610) LP ( 2) O   5           s(  0.55%)p99.99( 99.39%)d 0.11(  0.06%)
                                           -0.0000  0.0742  0.0011  0.2876 -0.0012
                                            0.9391  0.0040 -0.1711  0.0012  0.0042
                                           -0.0080 -0.0196  0.0100  0.0068
   122. (1.97349) LP ( 1) O   6           s( 40.41%)p 1.47( 59.56%)d 0.00(  0.03%)
                                            0.0001  0.6356 -0.0058 -0.1602 -0.0012
                                            0.0158  0.0031  0.7548 -0.0041 -0.0019
                                            0.0069 -0.0004 -0.0026 -0.0160
   123. (1.94135) LP ( 2) O   6           s(  0.35%)p99.99( 99.60%)d 0.12(  0.04%)
                                            0.0000  0.0595 -0.0007 -0.8825  0.0074
                                           -0.4059  0.0032 -0.2290  0.0007 -0.0035
                                            0.0162  0.0076 -0.0046  0.0084
   124. (1.97810) LP ( 1) O   7           s( 36.89%)p 1.71( 63.07%)d 0.00(  0.04%)
                                            0.0001  0.6072 -0.0106 -0.6587  0.0066
                                           -0.4395  0.0118  0.0590  0.0031 -0.0159
                                            0.0011  0.0044 -0.0089  0.0098
   125. (1.95207) LP ( 2) O   7           s(  0.01%)p 1.00( 99.93%)d 0.00(  0.06%)
                                           -0.0000  0.0074 -0.0042  0.4017 -0.0111
                                           -0.4877  0.0121  0.7743 -0.0189 -0.0071
                                            0.0153  0.0091  0.0135 -0.0064
   126. (1.97289) LP ( 1) O   9           s( 40.32%)p 1.48( 59.65%)d 0.00(  0.03%)
                                            0.0001  0.6350 -0.0045 -0.1795  0.0028
                                            0.2143 -0.0031 -0.7200 -0.0002  0.0013
                                           -0.0055  0.0087 -0.0010 -0.0138
   127. (1.93656) LP ( 2) O   9           s(  0.06%)p99.99( 99.90%)d 0.58(  0.04%)
                                           -0.0000  0.0249 -0.0050 -0.9597  0.0086
                                           -0.1897  0.0004  0.2047 -0.0003  0.0043
                                           -0.0161 -0.0045 -0.0057  0.0066
   128. (1.97505) LP ( 1) O  10           s( 41.77%)p 1.39( 58.20%)d 0.00(  0.03%)
                                            0.0001  0.6463 -0.0057 -0.4472  0.0013
                                           -0.5453  0.0041 -0.2907  0.0024 -0.0133
                                           -0.0072 -0.0066  0.0046  0.0044
   129. (1.94071) LP ( 2) O  10           s(  0.22%)p99.99( 99.74%)d 0.19(  0.04%)
                                            0.0000  0.0471  0.0019  0.1932  0.0001
                                           -0.5389  0.0032  0.8183 -0.0061 -0.0028
                                            0.0103  0.0094  0.0107  0.0104
   130. (1.97133) LP ( 1) O  11           s( 40.61%)p 1.46( 59.36%)d 0.00(  0.03%)
                                            0.0001  0.6372 -0.0047 -0.5361  0.0019
                                           -0.2441  0.0007  0.4965 -0.0046 -0.0044
                                            0.0147  0.0068 -0.0075 -0.0011
   131. (1.93708) LP ( 2) O  11           s(  0.53%)p99.99( 99.43%)d 0.08(  0.04%)
                                            0.0000  0.0727  0.0023 -0.5745  0.0041
                                            0.7349 -0.0040 -0.3522  0.0049  0.0094
                                            0.0019 -0.0106 -0.0122  0.0090
   132. (1.97247) LP ( 1) O  12           s( 54.03%)p 0.85( 45.96%)d 0.00(  0.02%)
                                            0.0006  0.7349 -0.0109  0.5425 -0.0013
                                           -0.1858  0.0008  0.3615  0.0021  0.0052
                                           -0.0094  0.0031 -0.0067 -0.0001
   133. (1.86419) LP ( 2) O  12           s(  0.19%)p99.99( 99.73%)d 0.41(  0.08%)
                                            0.0001  0.0434 -0.0036  0.4320 -0.0074
                                           -0.2498  0.0035 -0.8649  0.0119  0.0084
                                            0.0140 -0.0033 -0.0072  0.0210
   134. (1.80217) LP ( 1) N  13           s(  1.50%)p65.69( 98.49%)d 0.01(  0.01%)
                                            0.0002  0.1225 -0.0002 -0.8259 -0.0064
                                            0.4654  0.0026 -0.2935 -0.0062  0.0021
                                           -0.0009 -0.0023 -0.0072  0.0042
   135. (0.00290) RY*( 1) O   1           s(  0.57%)p99.99( 95.79%)d 6.41(  3.64%)
                                           -0.0000  0.0083  0.0749  0.0104  0.9459
                                           -0.0173 -0.2168 -0.0108 -0.1255  0.1457
                                           -0.1155 -0.0034  0.0403  0.0137
   136. (0.00111) RY*( 2) O   1           s(  0.19%)p99.99( 94.39%)d29.19(  5.43%)
                                            0.0000 -0.0118  0.0415  0.0167 -0.1743
                                            0.0155 -0.2277 -0.0033 -0.9280 -0.0629
                                            0.0110 -0.1492  0.1049  0.1301
   137. (0.00060) RY*( 3) O   1           s( 72.31%)p 0.35( 25.03%)d 0.04(  2.66%)
                                           -0.0000  0.0093  0.8503 -0.0015  0.0307
                                            0.0088  0.4841 -0.0026 -0.1221  0.0023
                                            0.0084  0.1086 -0.0093 -0.1209
   138. (0.00012) RY*( 4) O   1           s( 24.33%)p 3.01( 73.33%)d 0.10(  2.34%)
                                            0.0000 -0.0242  0.4927  0.0347 -0.2005
                                            0.0401 -0.7895  0.0288  0.2570  0.0685
                                           -0.0020  0.0756  0.1003  0.0542
   139. (0.00006) RY*( 5) O   1           s(  0.60%)p 9.22(  5.53%)d99.99( 93.87%)
   140. (0.00002) RY*( 6) O   1           s(  0.00%)p 1.00(  2.44%)d39.98( 97.56%)
   141. (0.00001) RY*( 7) O   1           s(  0.73%)p 1.57(  1.15%)d99.99( 98.11%)
   142. (0.00002) RY*( 8) O   1           s(  1.30%)p 0.59(  0.77%)d75.06( 97.92%)
   143. (0.00001) RY*( 9) O   1           s(  0.01%)p 1.00(  1.81%)d54.14( 98.18%)
   144. (0.00340) RY*( 1) H   2           s(100.00%)
                                            0.0062  1.0000
   145. (0.00175) RY*( 1) O   3           s(  5.43%)p16.41( 89.04%)d 1.02(  5.54%)
                                            0.0000 -0.0017  0.2329 -0.0089 -0.3049
                                            0.0222  0.8896 -0.0093  0.0738 -0.2290
                                           -0.0091 -0.0361  0.0386 -0.0050
   146. (0.00072) RY*( 2) O   3           s(  5.56%)p13.13( 73.00%)d 3.86( 21.44%)
                                           -0.0000  0.0086  0.2356  0.0089  0.4982
                                            0.0054  0.1549  0.0040 -0.6766 -0.0706
                                            0.4031  0.0326 -0.0278  0.2123
   147. (0.00016) RY*( 3) O   3           s( 74.30%)p 0.30( 22.02%)d 0.05(  3.67%)
                                            0.0000  0.0014  0.8620 -0.0009 -0.3608
                                            0.0006 -0.2969 -0.0105 -0.0420  0.1795
                                            0.0309  0.0378 -0.0293 -0.0356
   148. (0.00009) RY*( 4) O   3           s(  5.68%)p13.37( 76.01%)d 3.22( 18.31%)
   149. (0.00002) RY*( 5) O   3           s(  0.00%)p 1.00(  1.15%)d86.19( 98.85%)
   150. (0.00001) RY*( 6) O   3           s(  7.88%)p 3.41( 26.89%)d 8.28( 65.23%)
   151. (0.00000) RY*( 7) O   3           s(  0.15%)p 1.73(  0.25%)d99.99( 99.60%)
   152. (0.00000) RY*( 8) O   3           s(  0.93%)p10.21(  9.49%)d96.38( 89.58%)
   153. (0.00000) RY*( 9) O   3           s(  0.09%)p27.51(  2.43%)d99.99( 97.48%)
   154. (0.00289) RY*( 1) H   4           s(100.00%)
                                            0.0059  1.0000
   155. (0.00320) RY*( 1) O   5           s( 24.05%)p 3.13( 75.18%)d 0.03(  0.78%)
                                           -0.0000  0.0080  0.4903 -0.0087 -0.2993
                                           -0.0002  0.1224 -0.0064 -0.8044  0.0464
                                            0.0468 -0.0262 -0.0105  0.0512
   156. (0.00193) RY*( 2) O   5           s( 67.73%)p 0.40( 27.17%)d 0.08(  5.10%)
                                            0.0000 -0.0106  0.8229 -0.0013 -0.0208
                                           -0.0014  0.0969  0.0011  0.5117 -0.0372
                                            0.0212 -0.0490  0.1234 -0.1776
   157. (0.00147) RY*( 3) O   5           s(  0.35%)p99.99( 98.64%)d 2.94(  1.02%)
                                           -0.0000  0.0026  0.0588  0.0007 -0.4470
                                            0.0028 -0.8839 -0.0014  0.0728  0.0928
                                           -0.0005  0.0301 -0.0245  0.0073
   158. (0.00051) RY*( 4) O   5           s(  3.00%)p24.83( 74.39%)d 7.55( 22.62%)
                                            0.0000 -0.0026  0.1730  0.0057  0.7389
                                            0.0028 -0.3951  0.0035 -0.2041 -0.1071
                                            0.4374 -0.1512 -0.0118  0.0200
   159. (0.00013) RY*( 5) O   5           s(  0.15%)p 4.29(  0.66%)d99.99( 99.19%)
                                           -0.0000 -0.0030  0.0391 -0.0101 -0.0381
                                            0.0119 -0.0594 -0.0006 -0.0371 -0.8684
                                           -0.2202  0.0607 -0.4179 -0.1045
   160. (0.00005) RY*( 6) O   5           s(  0.38%)p44.11( 16.86%)d99.99( 82.76%)
   161. (0.00002) RY*( 7) O   5           s(  2.08%)p 2.64(  5.49%)d44.41( 92.43%)
   162. (0.00002) RY*( 8) O   5           s(  2.03%)p 0.75(  1.52%)d47.62( 96.45%)
   163. (0.00001) RY*( 9) O   5           s(  0.26%)p 1.05(  0.28%)d99.99( 99.46%)
   164. (0.00287) RY*( 1) O   6           s(  2.14%)p44.66( 95.75%)d 0.98(  2.10%)
                                            0.0000  0.0007  0.1464 -0.0039 -0.8463
                                           -0.0040 -0.4707 -0.0008 -0.1401 -0.0111
                                            0.0968  0.0455 -0.0900  0.0372
   165. (0.00187) RY*( 2) O   6           s( 26.30%)p 2.36( 62.13%)d 0.44( 11.57%)
                                            0.0000 -0.0050  0.5128 -0.0010  0.0691
                                           -0.0038 -0.1800  0.0058  0.7642 -0.1232
                                            0.0538 -0.0550 -0.1328 -0.2775
   166. (0.00039) RY*( 3) O   6           s(  1.11%)p68.63( 76.19%)d20.45( 22.70%)
                                           -0.0000  0.0125  0.1046 -0.0003  0.4461
                                            0.0053 -0.7220 -0.0046 -0.2037  0.2999
                                            0.1116 -0.3202  0.0476  0.1407
   167. (0.00019) RY*( 4) O   6           s( 11.29%)p 0.31(  3.47%)d 7.55( 85.25%)
                                           -0.0000  0.0009  0.3360  0.0039  0.0445
                                            0.0019  0.0339  0.0023 -0.1775 -0.5526
                                            0.3125 -0.0489  0.6574  0.1223
   168. (0.00017) RY*( 5) O   6           s( 49.37%)p 0.32( 15.73%)d 0.71( 34.90%)
                                           -0.0000  0.0003  0.7026 -0.0041  0.1173
                                            0.0059  0.1319  0.0068 -0.3551  0.2088
                                           -0.2740  0.4442 -0.1500  0.1024
   169. (0.00006) RY*( 6) O   6           s(  7.65%)p 3.06( 23.41%)d 9.02( 68.94%)
   170. (0.00003) RY*( 7) O   6           s(  1.86%)p 6.65( 12.36%)d46.14( 85.78%)
   171. (0.00001) RY*( 8) O   6           s(  0.22%)p 6.16(  1.37%)d99.99( 98.41%)
   172. (0.00001) RY*( 9) O   6           s(  0.07%)p99.99(  9.79%)d99.99( 90.14%)
   173. (0.00280) RY*( 1) O   7           s(  2.27%)p41.56( 94.33%)d 1.50(  3.40%)
                                            0.0000 -0.0006  0.1507  0.0046  0.4630
                                           -0.0083 -0.4356  0.0219  0.7339  0.0476
                                            0.0581  0.0976  0.0974  0.0965
   174. (0.00169) RY*( 2) O   7           s(  5.43%)p15.67( 85.08%)d 1.75(  9.49%)
                                           -0.0000  0.0148  0.2325  0.0116 -0.8266
                                           -0.0108 -0.2609 -0.0114  0.3148 -0.2147
                                           -0.1579  0.1116  0.0135  0.1059
   175. (0.00072) RY*( 3) O   7           s( 76.39%)p 0.30( 23.01%)d 0.01(  0.60%)
                                            0.0000  0.0022  0.8740 -0.0071  0.1232
                                            0.0101  0.4620  0.0118  0.0333 -0.0301
                                           -0.0464 -0.0334 -0.0430 -0.0046
   176. (0.00014) RY*( 4) O   7           s( 10.48%)p 7.30( 76.50%)d 1.24( 13.02%)
                                            0.0000 -0.0313  0.3222 -0.0499  0.1904
                                            0.0153 -0.6394  0.0359 -0.5621 -0.1968
                                           -0.2439  0.1421  0.1024 -0.0361
   177. (0.00003) RY*( 5) O   7           s(  0.76%)p 3.88(  2.96%)d99.99( 96.28%)
   178. (0.00001) RY*( 6) O   7           s(  2.15%)p 2.29(  4.94%)d43.14( 92.91%)
   179. (0.00001) RY*( 7) O   7           s(  2.22%)p 2.83(  6.29%)d41.15( 91.49%)
   180. (0.00001) RY*( 8) O   7           s(  0.23%)p19.06(  4.46%)d99.99( 95.31%)
   181. (0.00001) RY*( 9) O   7           s(  0.11%)p25.40(  2.67%)d99.99( 97.22%)
   182. (0.00330) RY*( 1) H   8           s(100.00%)
                                            0.0061  1.0000
   183. (0.00277) RY*( 1) O   9           s(  2.06%)p46.35( 95.58%)d 1.14(  2.36%)
                                            0.0000 -0.0037  0.1436  0.0034  0.8013
                                            0.0053  0.3086  0.0006 -0.4675  0.0015
                                            0.0876  0.0576 -0.0359 -0.1063
   184. (0.00184) RY*( 2) O   9           s( 25.40%)p 2.49( 63.14%)d 0.45( 11.46%)
                                           -0.0000 -0.0050  0.5039 -0.0064 -0.5284
                                            0.0052  0.3539 -0.0016 -0.4762 -0.0010
                                           -0.1545  0.1287 -0.2164 -0.1654
   185. (0.00043) RY*( 3) O   9           s( 32.02%)p 1.75( 56.02%)d 0.37( 11.96%)
                                           -0.0000  0.0096  0.5658 -0.0032  0.1130
                                           -0.0021  0.4095 -0.0005  0.6163 -0.1067
                                            0.1008 -0.2829  0.1323 -0.0225
   186. (0.00025) RY*( 4) O   9           s( 31.07%)p 1.00( 30.96%)d 1.22( 37.97%)
                                           -0.0000 -0.0069  0.5573 -0.0049  0.1288
                                           -0.0029 -0.5406 -0.0063  0.0265 -0.1094
                                            0.0174  0.5181  0.1133  0.2936
   187. (0.00019) RY*( 5) O   9           s(  4.39%)p 1.13(  4.94%)d20.66( 90.68%)
                                           -0.0000 -0.0010  0.2095 -0.0001  0.0302
                                            0.0067 -0.2197 -0.0017  0.0110  0.8514
                                            0.2332 -0.2292 -0.2739 -0.0029
   188. (0.00007) RY*( 6) O   9           s(  3.87%)p 7.23( 27.95%)d17.63( 68.18%)
   189. (0.00003) RY*( 7) O   9           s(  1.08%)p10.52( 11.35%)d81.21( 87.58%)
   190. (0.00002) RY*( 8) O   9           s(  0.07%)p75.67(  5.56%)d99.99( 94.37%)
   191. (0.00001) RY*( 9) O   9           s(  0.06%)p77.48(  4.69%)d99.99( 95.25%)
   192. (0.00273) RY*( 1) O  10           s(  0.00%)p 1.00( 97.33%)d 0.03(  2.67%)
                                            0.0000 -0.0016  0.0058  0.0020  0.1376
                                           -0.0041 -0.5131  0.0011  0.8313 -0.0495
                                            0.0861  0.0917  0.0804  0.0440
   193. (0.00203) RY*( 2) O  10           s( 23.69%)p 2.73( 64.67%)d 0.49( 11.64%)
                                           -0.0000 -0.0059  0.4867 -0.0002 -0.2527
                                           -0.0073 -0.6647 -0.0050 -0.3754 -0.2574
                                           -0.2041  0.0209  0.0861 -0.0248
   194. (0.00035) RY*( 3) O  10           s(  0.29%)p99.99( 73.37%)d90.67( 26.34%)
                                           -0.0000  0.0106  0.0528 -0.0008  0.7929
                                            0.0060 -0.2047  0.0025 -0.2512  0.0018
                                            0.0746  0.1410 -0.4323  0.2259
   195. (0.00020) RY*( 4) O  10           s( 62.49%)p 0.26( 16.08%)d 0.34( 21.43%)
                                           -0.0000  0.0003  0.7905 -0.0065  0.1599
                                           -0.0003  0.3283 -0.0042  0.1656  0.3379
                                           -0.0441 -0.0331  0.2307  0.2095
   196. (0.00017) RY*( 5) O  10           s( 10.66%)p 0.30(  3.21%)d 8.08( 86.13%)
                                           -0.0000  0.0006  0.3265  0.0039  0.0555
                                           -0.0067  0.1572 -0.0031  0.0651 -0.3811
                                            0.5389 -0.0433 -0.2145 -0.6147
   197. (0.00007) RY*( 6) O  10           s(  2.45%)p 9.60( 23.51%)d30.25( 74.04%)
   198. (0.00002) RY*( 7) O  10           s(  0.05%)p23.94(  1.14%)d99.99( 98.81%)
   199. (0.00001) RY*( 8) O  10           s(  0.37%)p 8.12(  3.02%)d99.99( 96.61%)
   200. (0.00001) RY*( 9) O  10           s(  0.01%)p 1.00( 17.88%)d 4.59( 82.11%)
   201. (0.00256) RY*( 1) O  11           s(  0.94%)p99.99( 96.43%)d 2.79(  2.63%)
                                           -0.0000  0.0019  0.0970  0.0022  0.5550
                                           -0.0030 -0.6697  0.0020  0.4558 -0.0811
                                            0.0004  0.0832  0.0941 -0.0626
   202. (0.00213) RY*( 2) O  11           s( 24.80%)p 2.67( 66.22%)d 0.36(  8.97%)
                                           -0.0000 -0.0057  0.4980 -0.0023 -0.5254
                                           -0.0012  0.0532  0.0076  0.6191  0.0493
                                            0.1734  0.1953 -0.1215  0.0660
   203. (0.00037) RY*( 3) O  11           s(  0.21%)p99.99( 70.24%)d99.99( 29.55%)
                                            0.0000  0.0112  0.0446  0.0028  0.4275
                                           -0.0032  0.6154 -0.0047  0.3753 -0.3310
                                           -0.2108 -0.1313  0.0579  0.3477
   204. (0.00018) RY*( 4) O  11           s( 47.91%)p 0.33( 15.99%)d 0.75( 36.10%)
                                           -0.0000 -0.0002  0.6922 -0.0001  0.2262
                                           -0.0056  0.0271  0.0013 -0.3286  0.1944
                                            0.3263 -0.3289  0.2934  0.1496
   205. (0.00015) RY*( 5) O  11           s( 21.76%)p 0.31(  6.71%)d 3.29( 71.53%)
                                           -0.0000  0.0021  0.4664 -0.0002  0.1700
                                           -0.0002  0.0656  0.0030 -0.1842 -0.0544
                                           -0.4981  0.0986 -0.5320 -0.4141
   206. (0.00007) RY*( 6) O  11           s(  2.15%)p 7.81( 16.81%)d37.65( 81.04%)
   207. (0.00005) RY*( 7) O  11           s(  0.11%)p99.99( 23.10%)d99.99( 76.80%)
   208. (0.00001) RY*( 8) O  11           s(  1.79%)p 1.61(  2.87%)d53.41( 95.35%)
   209. (0.00002) RY*( 9) O  11           s(  0.35%)p 5.25(  1.83%)d99.99( 97.82%)
   210. (0.00228) RY*( 1) O  12           s(  0.13%)p99.99( 98.52%)d10.57(  1.36%)
                                            0.0000  0.0035  0.0356  0.0054  0.3901
                                           -0.0038 -0.1621 -0.0087 -0.8981  0.0360
                                            0.0590 -0.0109 -0.0322  0.0873
   211. (0.00073) RY*( 2) O  12           s(  0.35%)p99.99( 97.67%)d 5.71(  1.98%)
                                            0.0000  0.0002  0.0589  0.0054 -0.3471
                                            0.0113 -0.9250 -0.0008  0.0202  0.1066
                                           -0.0240 -0.0068  0.0860  0.0201
   212. (0.00045) RY*( 3) O  12           s( 95.28%)p 0.01(  1.41%)d 0.03(  3.30%)
                                           -0.0000 -0.0041  0.9761  0.0150 -0.0749
                                           -0.0070  0.0897  0.0052 -0.0132  0.0159
                                           -0.1472  0.0680 -0.0680  0.0430
   213. (0.00013) RY*( 4) O  12           s(  1.60%)p57.48( 92.06%)d 3.96(  6.34%)
                                            0.0000  0.0126  0.1259 -0.0084  0.8089
                                            0.0041 -0.2860 -0.0022  0.4293  0.0916
                                            0.2205 -0.0564 -0.0562  0.0047
   214. (0.00003) RY*( 5) O  12           s(  2.44%)p 1.73(  4.23%)d38.27( 93.33%)
   215. (0.00001) RY*( 6) O  12           s(  0.06%)p40.15(  2.35%)d99.99( 97.60%)
   216. (0.00000) RY*( 7) O  12           s(  0.01%)p 1.00(  0.13%)d99.99( 99.86%)
   217. (0.00000) RY*( 8) O  12           s(  0.12%)p16.23(  2.00%)d99.99( 97.87%)
   218. (0.00001) RY*( 9) O  12           s(  0.00%)p 1.00(  1.95%)d50.22( 98.05%)
   219. (0.00634) RY*( 1) N  13           s(  6.81%)p13.65( 92.88%)d 0.05(  0.31%)
                                            0.0000  0.0002  0.2609 -0.0060  0.7761
                                            0.0020 -0.3562 -0.0094  0.4467  0.0523
                                           -0.0038  0.0126  0.0106  0.0086
   220. (0.00232) RY*( 2) N  13           s( 30.99%)p 1.98( 61.23%)d 0.25(  7.78%)
                                           -0.0000  0.0107  0.5565 -0.0018 -0.5028
                                           -0.0089  0.0533 -0.0057  0.5971 -0.0823
                                           -0.1270 -0.1230  0.1095  0.1668
   221. (0.00091) RY*( 3) N  13           s( 26.26%)p 2.16( 56.82%)d 0.64( 16.92%)
                                           -0.0000  0.0004  0.5124  0.0048  0.2413
                                            0.0070  0.6946  0.0019 -0.1657  0.0488
                                            0.3224  0.1498 -0.1528 -0.1305
   222. (0.00054) RY*( 4) N  13           s( 28.39%)p 1.60( 45.46%)d 0.92( 26.15%)
                                            0.0000 -0.0112  0.5327 -0.0096 -0.0891
                                           -0.0174 -0.4356  0.0036 -0.5064  0.1568
                                           -0.1246 -0.3348 -0.0483 -0.3270
   223. (0.00049) RY*( 5) N  13           s(  4.50%)p 3.41( 15.35%)d17.82( 80.15%)
                                           -0.0000 -0.0061  0.2120  0.0011 -0.1359
                                            0.0080 -0.3398  0.0072 -0.1394 -0.3291
                                            0.0419  0.8037 -0.1964  0.0831
   224. (0.00027) RY*( 6) N  13           s(  0.03%)p99.99(  9.97%)d99.99( 90.00%)
                                           -0.0000 -0.0025  0.0173 -0.0017  0.1426
                                            0.0040  0.2798  0.0034 -0.0314 -0.1170
                                           -0.8727  0.1888  0.1266 -0.2704
   225. (0.00022) RY*( 7) N  13           s(  1.06%)p 3.29(  3.50%)d89.78( 95.44%)
                                            0.0000  0.0009  0.1031 -0.0065  0.0361
                                           -0.0026 -0.0161 -0.0043 -0.1827  0.1495
                                            0.1253  0.2068  0.9244  0.1383
   226. (0.00017) RY*( 8) N  13           s(  1.77%)p 8.10( 14.36%)d47.32( 83.87%)
                                            0.0000 -0.0053  0.1330  0.0109  0.1923
                                            0.0053  0.0604 -0.0104 -0.3205 -0.4267
                                           -0.1735 -0.2841 -0.0389  0.7378
   227. (0.00005) RY*( 9) N  13           s(  0.25%)p 1.98(  0.49%)d99.99( 99.27%)
   228. (0.00694) RY*( 1) C  14           s(  0.03%)p99.99( 98.25%)d60.93(  1.72%)
                                           -0.0000  0.0015  0.0167  0.0111  0.7051
                                           -0.0050 -0.1831  0.0102  0.6720  0.0225
                                            0.0478  0.0985  0.0292 -0.0620
   229. (0.00425) RY*( 2) C  14           s(  3.66%)p25.36( 92.71%)d 0.99(  3.64%)
                                           -0.0000  0.0511  0.1842  0.0065  0.5537
                                            0.0085  0.6884 -0.0046 -0.3827  0.1144
                                            0.0326 -0.1393 -0.0514 -0.0128
   230. (0.00364) RY*( 3) C  14           s(  0.96%)p99.99( 98.22%)d 0.85(  0.82%)
                                            0.0000  0.0001  0.0979 -0.0069  0.3976
                                            0.0083 -0.6789  0.0047 -0.6026 -0.0435
                                            0.0328  0.0083 -0.0712  0.0086
   231. (0.00183) RY*( 4) C  14           s( 93.50%)p 0.04(  3.42%)d 0.03(  3.09%)
                                            0.0000 -0.0084  0.9669  0.0075 -0.1451
                                            0.0025 -0.0420 -0.0033  0.1062 -0.1298
                                           -0.0179  0.0580  0.0944 -0.0376
   232. (0.00035) RY*( 5) C  14           s(  0.41%)p 0.76(  0.31%)d99.99( 99.27%)
                                           -0.0000  0.0018  0.0642  0.0084 -0.0161
                                           -0.0025  0.0508  0.0028 -0.0142  0.3172
                                           -0.1121  0.6847 -0.4817  0.4227
   233. (0.00016) RY*( 6) C  14           s(  0.05%)p20.32(  0.93%)d99.99( 99.02%)
                                           -0.0000 -0.0035  0.0212  0.0120 -0.0615
                                           -0.0090  0.0230 -0.0137  0.0680 -0.3050
                                            0.5314 -0.1237 -0.7275 -0.2651
   234. (0.00009) RY*( 7) C  14           s(  0.22%)p 5.39(  1.21%)d99.99( 98.57%)
   235. (0.00006) RY*( 8) C  14           s(  0.05%)p22.83(  1.09%)d99.99( 98.86%)
   236. (0.00005) RY*( 9) C  14           s(  1.41%)p 2.68(  3.76%)d67.47( 94.83%)
   237. (0.00397) RY*( 1) H  15           s(100.00%)
                                            0.0023  1.0000
   238. (0.00412) RY*( 1) H  16           s(100.00%)
                                            0.0018  1.0000
   239. (0.00491) RY*( 1) C  17           s(  0.23%)p99.99( 96.49%)d14.00(  3.27%)
                                           -0.0000  0.0096  0.0474  0.0150  0.8769
                                            0.0016 -0.3784  0.0056 -0.2292  0.0326
                                            0.0814 -0.0399  0.1434  0.0539
   240. (0.00461) RY*( 2) C  17           s(  1.99%)p47.62( 94.91%)d 1.55(  3.10%)
                                           -0.0000 -0.0050  0.1411  0.0144  0.4241
                                            0.0033  0.6745 -0.0197  0.5600 -0.1305
                                            0.0221  0.0529  0.0869 -0.0557
   241. (0.00332) RY*( 3) C  17           s(  2.41%)p37.99( 91.69%)d 2.44(  5.90%)
                                           -0.0000  0.0189  0.1542  0.0015 -0.0661
                                           -0.0188 -0.5957 -0.0072  0.7465  0.1149
                                           -0.0250 -0.0997  0.0042 -0.1876
   242. (0.00136) RY*( 4) C  17           s( 93.26%)p 0.05(  4.32%)d 0.03(  2.42%)
                                            0.0000 -0.0036  0.9657  0.0042 -0.0984
                                           -0.0059 -0.0087  0.0060 -0.1827 -0.0490
                                           -0.0203  0.1425  0.0196  0.0267
   243. (0.00061) RY*( 5) C  17           s(  1.03%)p 0.27(  0.27%)d95.63( 98.69%)
                                           -0.0000 -0.0044  0.1015  0.0025 -0.0271
                                           -0.0012  0.0267 -0.0070 -0.0352 -0.3850
                                            0.4010 -0.7952 -0.2133 -0.0032
   244. (0.00042) RY*( 6) C  17           s(  0.01%)p 1.00(  1.60%)d61.64( 98.40%)
                                            0.0000 -0.0025  0.0085 -0.0006 -0.0094
                                            0.0023  0.0327  0.0110 -0.1211 -0.1846
                                           -0.6914 -0.3648  0.4283 -0.3942
   245. (0.00039) RY*( 7) C  17           s(  0.01%)p99.99(  3.55%)d99.99( 96.43%)
                                            0.0000 -0.0050  0.0095  0.0045 -0.0059
                                           -0.0085  0.1021  0.0220 -0.1565  0.3273
                                            0.4220  0.0532  0.0598 -0.8202
   246. (0.00026) RY*( 8) C  17           s(  1.06%)p 3.81(  4.04%)d89.61( 94.90%)
                                            0.0000 -0.0038  0.1028 -0.0056  0.0930
                                           -0.0181  0.1761 -0.0107 -0.0159  0.7612
                                           -0.2732 -0.3981 -0.3429  0.1377
   247. (0.00019) RY*( 9) C  17           s(  0.03%)p99.99(  3.26%)d99.99( 96.70%)
                                           -0.0000 -0.0014  0.0177  0.0174 -0.1652
                                           -0.0063  0.0560 -0.0108  0.0417  0.3115
                                            0.3165 -0.1959  0.7881  0.3322
   248. (0.00554) RY*( 1) C  18           s(  0.32%)p99.99( 96.45%)d 9.96(  3.22%)
                                            0.0000 -0.0019  0.0568  0.0065  0.3292
                                            0.0153  0.9060  0.0022  0.1874  0.1167
                                            0.0222 -0.1130  0.0726 -0.0096
   249. (0.00277) RY*( 2) C  18           s( 13.94%)p 4.56( 63.49%)d 1.62( 22.58%)
                                           -0.0000  0.0213  0.3727  0.0138  0.6076
                                           -0.0040 -0.1250  0.0104 -0.4998  0.0393
                                           -0.3243  0.1962  0.1092 -0.2620
   250. (0.00177) RY*( 3) C  18           s( 41.70%)p 0.99( 41.41%)d 0.40( 16.89%)
                                            0.0000 -0.0087  0.6457 -0.0155 -0.4203
                                            0.0002  0.1891  0.0143 -0.4486  0.0217
                                            0.1891 -0.1807 -0.1365  0.2853
   251. (0.00108) RY*( 4) C  18           s( 20.89%)p 2.77( 57.82%)d 1.02( 21.29%)
                                           -0.0000  0.0095  0.4570 -0.0014  0.4392
                                            0.0032 -0.3193 -0.0045  0.5323  0.0427
                                            0.2446 -0.1986 -0.1528  0.2974
   252. (0.00043) RY*( 5) C  18           s(  0.00%)p 1.00(  0.14%)d99.99( 99.86%)
                                            0.0000 -0.0002  0.0046  0.0028 -0.0040
                                            0.0132 -0.0274  0.0081 -0.0202  0.3553
                                            0.3176  0.5274  0.6053  0.3563
   253. (0.00037) RY*( 6) C  18           s(  0.26%)p19.28(  5.07%)d99.99( 94.67%)
                                            0.0000 -0.0096  0.0504 -0.0013 -0.1340
                                           -0.0071  0.0302  0.0231  0.1768  0.2592
                                           -0.7835  0.1508 -0.1441  0.4713
   254. (0.00020) RY*( 7) C  18           s( 18.59%)p 1.44( 26.84%)d 2.94( 54.58%)
                                           -0.0000 -0.0147  0.4309  0.0166 -0.3113
                                           -0.0083  0.0680 -0.0277  0.4071 -0.0105
                                           -0.0377  0.5018 -0.0851 -0.5340
   255. (0.00007) RY*( 8) C  18           s(  2.72%)p 2.72(  7.41%)d32.98( 89.87%)
   256. (0.00002) RY*( 9) C  18           s(  1.66%)p 0.95(  1.58%)d58.17( 96.75%)
   257. (0.00284) RY*( 1) H  19           s(100.00%)
                                            0.0015  1.0000
   258. (0.00217) RY*( 1) H  20           s(100.00%)
                                            0.0014  1.0000
   259. (0.00627) RY*( 1) C  21           s(  0.72%)p99.99( 92.77%)d 8.98(  6.51%)
                                           -0.0000 -0.0124  0.0842  0.0233 -0.7181
                                           -0.0074 -0.5444  0.0035  0.3391 -0.0963
                                           -0.0263 -0.0754 -0.1846  0.1239
   260. (0.00418) RY*( 2) C  21           s( 29.49%)p 1.85( 54.50%)d 0.54( 16.01%)
                                            0.0000 -0.0474  0.5409  0.0288 -0.4055
                                            0.0019  0.2879 -0.0156 -0.5446 -0.0142
                                            0.1393  0.3432 -0.1461  0.0373
   261. (0.00315) RY*( 3) C  21           s( 36.78%)p 1.05( 38.73%)d 0.67( 24.49%)
                                           -0.0000  0.0201  0.6062  0.0151  0.3910
                                            0.0216 -0.4757  0.0132  0.0849 -0.0452
                                            0.3049  0.0556  0.3598  0.1316
   262. (0.00224) RY*( 4) C  21           s(  9.98%)p 7.17( 71.63%)d 1.84( 18.39%)
                                           -0.0000  0.0110  0.3158  0.0405 -0.1515
                                            0.0211  0.5236  0.0310  0.6451  0.3273
                                            0.1839 -0.0871  0.1199 -0.1449
   263. (0.00114) RY*( 5) C  21           s(  3.30%)p 4.08( 13.47%)d25.19( 83.22%)
                                           -0.0000  0.0125  0.1813  0.0199  0.3217
                                           -0.0007 -0.1637  0.0167  0.0611  0.4314
                                           -0.0394  0.0221 -0.8026 -0.0038
   264. (0.00070) RY*( 6) C  21           s( 16.39%)p 0.02(  0.27%)d 5.09( 83.34%)
                                           -0.0000  0.0008  0.4048  0.0043  0.0295
                                           -0.0019 -0.0242  0.0098 -0.0335 -0.0915
                                           -0.7888 -0.2408  0.0907 -0.3697
   265. (0.00031) RY*( 7) C  21           s(  0.75%)p19.71( 14.69%)d99.99( 84.56%)
                                           -0.0000  0.0282  0.0816 -0.0162  0.1714
                                           -0.0063  0.1535 -0.0028  0.3060 -0.7924
                                            0.0964  0.2373 -0.3442 -0.1834
   266. (0.00019) RY*( 8) C  21           s(  1.43%)p 5.66(  8.10%)d63.19( 90.46%)
                                           -0.0000  0.0100  0.1192 -0.0080  0.0837
                                           -0.0294  0.2463  0.0018  0.1116 -0.1330
                                           -0.3168 -0.1075 -0.0443  0.8792
   267. (0.00008) RY*( 9) C  21           s(  1.34%)p 4.52(  6.07%)d68.86( 92.58%)
   268. (0.00317) RY*( 1) H  22           s(100.00%)
                                            0.0052  1.0000
   269. (0.02256) RY*( 1) C  23           s( 22.39%)p 3.45( 77.28%)d 0.01(  0.32%)
                                            0.0000  0.0668  0.4685  0.0385 -0.6519
                                           -0.0096  0.2224  0.0474 -0.5427  0.0261
                                           -0.0244  0.0193 -0.0125  0.0375
   270. (0.01337) RY*( 2) C  23           s(  0.60%)p99.99( 72.54%)d44.64( 26.86%)
                                            0.0000  0.0361  0.0687 -0.0301  0.4953
                                            0.0155 -0.2965  0.0522 -0.6231  0.2079
                                            0.2315 -0.0487 -0.1733  0.3734
   271. (0.00561) RY*( 3) C  23           s(  0.21%)p51.26( 10.96%)d99.99( 88.83%)
                                           -0.0000 -0.0032  0.0461 -0.0247 -0.0979
                                           -0.0670 -0.3027  0.0076  0.0570  0.6432
                                           -0.1026  0.0973  0.6742  0.0071
   272. (0.00380) RY*( 4) C  23           s( 33.58%)p 0.68( 22.79%)d 1.30( 43.64%)
                                            0.0000 -0.0047  0.5794  0.0278  0.2775
                                           -0.0115 -0.3863  0.0260  0.0043 -0.2887
                                           -0.4005  0.2931  0.0020 -0.3267
   273. (0.00342) RY*( 5) C  23           s(  9.16%)p 7.11( 65.11%)d 2.81( 25.73%)
                                            0.0000 -0.0046  0.3027  0.0306  0.4174
                                            0.0182  0.6852  0.0199  0.0754  0.2337
                                           -0.3669 -0.1717  0.0880  0.1757
   274. (0.00303) RY*( 6) C  23           s( 27.50%)p 1.18( 32.58%)d 1.45( 39.92%)
                                            0.0000 -0.0195  0.5241 -0.0032 -0.1023
                                           -0.0002 -0.1330  0.0402  0.5440  0.1369
                                            0.4017  0.0118 -0.2325  0.4061
   275. (0.00141) RY*( 7) C  23           s(  6.47%)p 0.75(  4.87%)d13.70( 88.66%)
                                           -0.0000 -0.0055  0.2544 -0.0307  0.1854
                                            0.0214  0.0999  0.0060 -0.0537 -0.1141
                                            0.5668 -0.4421  0.3240 -0.5018
   276. (0.00014) RY*( 8) C  23           s(  0.07%)p99.99( 14.65%)d99.99( 85.27%)
                                            0.0000  0.0018  0.0271  0.0103 -0.1454
                                            0.0171 -0.3497  0.0026  0.0520 -0.0738
                                           -0.3900 -0.8188 -0.0547  0.1473
   277. (0.00005) RY*( 9) C  23           s(  0.09%)p 2.29(  0.22%)d99.99( 99.69%)
   278. (0.00506) RY*( 1) C  24           s(  2.72%)p34.27( 93.34%)d 1.45(  3.94%)
                                           -0.0000  0.0364  0.1610 -0.0083 -0.1404
                                           -0.0278 -0.8287  0.0065  0.4755  0.1141
                                           -0.0392 -0.0435 -0.1003 -0.1135
   279. (0.00265) RY*( 2) C  24           s(  5.37%)p16.70( 89.77%)d 0.90(  4.86%)
                                            0.0000 -0.0219  0.2308  0.0101 -0.4101
                                           -0.0049  0.5190  0.0004  0.6782 -0.0527
                                           -0.1472 -0.0333  0.0413 -0.1460
   280. (0.00124) RY*( 3) C  24           s( 32.50%)p 1.88( 61.03%)d 0.20(  6.47%)
                                           -0.0000  0.0266  0.5695 -0.0005 -0.6203
                                           -0.0085 -0.0849 -0.0035 -0.4672 -0.0951
                                           -0.0270  0.1349 -0.0747  0.1764
   281. (0.00096) RY*( 4) C  24           s( 43.63%)p 0.64( 27.85%)d 0.65( 28.52%)
                                            0.0000 -0.0098  0.6605 -0.0028  0.5276
                                           -0.0037 -0.0081  0.0039  0.0033 -0.3524
                                            0.0046 -0.1684  0.3020 -0.2035
   282. (0.00033) RY*( 5) C  24           s(  0.07%)p25.99(  1.75%)d99.99( 98.18%)
                                            0.0000 -0.0019  0.0259  0.0043 -0.1121
                                           -0.0056  0.0538 -0.0050  0.0448 -0.0977
                                            0.9000 -0.3073 -0.2349 -0.1127
   283. (0.00013) RY*( 6) C  24           s(  3.99%)p 0.36(  1.42%)d23.73( 94.60%)
                                            0.0000 -0.0071  0.1995  0.0096  0.0520
                                           -0.0092  0.0416 -0.0149  0.0967  0.6567
                                            0.2679  0.0438  0.5295  0.4008
   284. (0.00009) RY*( 7) C  24           s(  6.27%)p 2.83( 17.70%)d12.13( 76.03%)
   285. (0.00004) RY*( 8) C  24           s(  4.69%)p 1.20(  5.65%)d19.12( 89.66%)
   286. (0.00002) RY*( 9) C  24           s(  1.04%)p 1.35(  1.40%)d93.83( 97.56%)
   287. (0.00308) RY*( 1) H  25           s(100.00%)
                                            0.0023  1.0000
   288. (0.00183) RY*( 1) H  26           s(100.00%)
                                            0.0011  1.0000
   289. (0.01076) RY*( 1) C  27           s(  9.42%)p 9.44( 88.95%)d 0.17(  1.64%)
                                           -0.0000 -0.0497  0.3028 -0.0153 -0.0728
                                            0.0051 -0.1517 -0.0155  0.9277 -0.0162
                                           -0.0337  0.0766  0.0082 -0.0950
   290. (0.00803) RY*( 2) C  27           s(  0.50%)p99.99( 96.00%)d 7.01(  3.50%)
                                            0.0000 -0.0241  0.0664 -0.0094  0.2873
                                            0.0174 -0.9238  0.0167 -0.1528  0.0886
                                           -0.1506  0.0042  0.0581  0.0333
   291. (0.00502) RY*( 3) C  27           s(  8.14%)p10.67( 86.89%)d 0.61(  4.97%)
                                            0.0000  0.0002  0.2854  0.0073  0.8811
                                            0.0218  0.2990 -0.0197  0.0467  0.1233
                                           -0.0126 -0.1688 -0.0483  0.0592
   292. (0.00265) RY*( 4) C  27           s( 65.66%)p 0.24( 15.53%)d 0.29( 18.82%)
                                           -0.0000  0.0119  0.8102 -0.0015 -0.2626
                                           -0.0102  0.0556 -0.0162 -0.2878  0.3390
                                            0.0642  0.2106  0.1564 -0.0167
   293. (0.00182) RY*( 5) C  27           s(  3.99%)p 0.66(  2.63%)d23.40( 93.38%)
                                           -0.0000  0.0002  0.1998 -0.0004  0.0533
                                            0.0041 -0.0369 -0.0215 -0.1470 -0.4091
                                           -0.0406  0.1824 -0.6111 -0.5984
   294. (0.00138) RY*( 6) C  27           s(  0.33%)p 9.01(  2.99%)d99.99( 96.68%)
                                           -0.0000 -0.0015  0.0576  0.0198  0.1244
                                           -0.0140 -0.1170  0.0068 -0.0081 -0.3818
                                            0.8623  0.1795  0.1811  0.1115
   295. (0.00104) RY*( 7) C  27           s( 11.60%)p 0.16(  1.90%)d 7.46( 86.49%)
                                            0.0000  0.0024  0.3406 -0.0066 -0.1173
                                            0.0234 -0.0007 -0.0053 -0.0682 -0.6709
                                           -0.2877 -0.3934  0.0607  0.4167
   296. (0.00049) RY*( 8) C  27           s(  0.01%)p 1.00(  0.39%)d99.99( 99.60%)
                                            0.0000  0.0077  0.0017  0.0022  0.0257
                                            0.0137  0.0245  0.0257 -0.0426 -0.1331
                                           -0.0385 -0.3447  0.6478 -0.6621
   297. (0.00031) RY*( 9) C  27           s(  0.58%)p 8.62(  5.01%)d99.99( 94.41%)
                                            0.0000 -0.0109  0.0754  0.0097 -0.1837
                                            0.0412 -0.1174 -0.0190  0.0194  0.2843
                                            0.3765 -0.7612 -0.3722 -0.0595
   298. (0.00977) RY*( 1) C  28           s(  1.49%)p65.34( 97.04%)d 0.99(  1.47%)
                                            0.0000 -0.0481  0.1120  0.0102 -0.5541
                                            0.0160 -0.7944  0.0075 -0.1785 -0.0891
                                           -0.0071 -0.0191  0.0579  0.0550
   299. (0.00718) RY*( 2) C  28           s(  1.18%)p80.31( 94.89%)d 3.32(  3.92%)
                                           -0.0000 -0.0083  0.1084  0.0245  0.4854
                                           -0.0096 -0.1234  0.0063 -0.8351 -0.0716
                                           -0.1576 -0.0634  0.0537 -0.0487
   300. (0.00535) RY*( 3) C  28           s(  9.05%)p 9.56( 86.53%)d 0.49(  4.41%)
                                            0.0000 -0.0000  0.3009 -0.0068 -0.6195
                                            0.0185  0.5616  0.0129 -0.4070 -0.1112
                                            0.0663  0.0039 -0.1061 -0.1268
   301. (0.00263) RY*( 4) C  28           s( 74.69%)p 0.11(  8.39%)d 0.23( 16.92%)
                                           -0.0000  0.0011  0.8643  0.0029  0.2024
                                            0.0234 -0.0453  0.0014  0.2008 -0.0460
                                            0.0467  0.3329  0.1053  0.2073
   302. (0.00116) RY*( 5) C  28           s(  2.91%)p 1.52(  4.43%)d31.88( 92.66%)
                                           -0.0000 -0.0033  0.1705  0.0116  0.0669
                                            0.0078 -0.0930  0.0181  0.1752 -0.2904
                                           -0.4778 -0.1628 -0.7030 -0.3055
   303. (0.00098) RY*( 6) C  28           s(  7.04%)p 0.22(  1.52%)d13.00( 91.45%)
                                            0.0000 -0.0058  0.2652 -0.0052  0.0476
                                            0.0045 -0.1086  0.0062  0.0317  0.6231
                                            0.2703 -0.3337 -0.0186 -0.5844
   304. (0.00057) RY*( 7) C  28           s(  0.05%)p52.62(  2.63%)d99.99( 97.32%)
                                            0.0000  0.0059  0.0215 -0.0108  0.0783
                                           -0.0114 -0.0133 -0.0236  0.1384 -0.6591
                                            0.1943 -0.1138  0.4477 -0.5364
   305. (0.00052) RY*( 8) C  28           s(  3.72%)p 0.65(  2.42%)d25.20( 93.86%)
                                            0.0000  0.0105  0.1927 -0.0040 -0.0402
                                           -0.0407  0.1008 -0.0154  0.1025 -0.0208
                                           -0.2937 -0.7987  0.2912  0.3593
   306. (0.00029) RY*( 9) C  28           s(  0.07%)p33.23(  2.36%)d99.99( 97.57%)
                                            0.0000 -0.0007  0.0266 -0.0142  0.1313
                                           -0.0006 -0.0589  0.0110 -0.0506 -0.2548
                                            0.7366 -0.3072 -0.4359  0.2896
   307. (0.00827) RY*( 1) C  29           s(  0.40%)p99.99( 97.62%)d 4.87(  1.97%)
                                            0.0000 -0.0419  0.0479  0.0129  0.3568
                                            0.0070  0.5527  0.0052 -0.7370  0.0163
                                            0.0034  0.1086  0.0066 -0.0871
   308. (0.00504) RY*( 2) C  29           s(  1.32%)p72.18( 95.54%)d 2.37(  3.14%)
                                           -0.0000  0.0030  0.1150  0.0084 -0.0280
                                           -0.0039  0.7848 -0.0040  0.5819  0.1588
                                            0.0653 -0.0090 -0.0366  0.0213
   309. (0.00284) RY*( 3) C  29           s( 36.24%)p 1.47( 53.36%)d 0.29( 10.40%)
                                            0.0000 -0.0034  0.6020 -0.0297 -0.6863
                                           -0.0081  0.0594 -0.0007 -0.2412  0.0451
                                            0.1459 -0.0462  0.2655 -0.0899
   310. (0.00233) RY*( 4) C  29           s( 57.97%)p 0.69( 40.12%)d 0.03(  1.91%)
                                           -0.0000  0.0042  0.7613  0.0062  0.5723
                                            0.0014 -0.2045  0.0006  0.1786 -0.0347
                                           -0.1193 -0.0019  0.0129 -0.0589
   311. (0.00047) RY*( 5) C  29           s(  2.06%)p 1.17(  2.42%)d46.38( 95.53%)
                                           -0.0000  0.0030  0.1435  0.0064 -0.1516
                                           -0.0011  0.0328 -0.0032 -0.0070 -0.5081
                                            0.2280  0.2645 -0.7531 -0.0890
   312. (0.00041) RY*( 6) C  29           s(  0.89%)p 0.63(  0.57%)d99.99( 98.54%)
                                           -0.0000  0.0009  0.0945  0.0014 -0.0189
                                            0.0026 -0.0572  0.0064 -0.0444  0.2667
                                            0.0803  0.5769 -0.0228  0.7580
   313. (0.00014) RY*( 7) C  29           s(  0.13%)p19.28(  2.47%)d99.99( 97.40%)
                                           -0.0000  0.0015  0.0358  0.0018 -0.0514
                                            0.0177 -0.1318  0.0097 -0.0654  0.7956
                                           -0.0102  0.0234 -0.4806 -0.3308
   314. (0.00014) RY*( 8) C  29           s(  0.37%)p15.76(  5.85%)d99.99( 93.77%)
                                           -0.0000 -0.0008  0.0609  0.0073 -0.2142
                                           -0.0149  0.1006  0.0040 -0.0476 -0.0792
                                           -0.9388 -0.0090 -0.1885  0.1204
   315. (0.00008) RY*( 9) C  29           s(  0.79%)p 2.62(  2.06%)d99.99( 97.15%)
   316. (0.00334) RY*( 1) H  30           s(100.00%)
                                            0.0024  1.0000
   317. (0.00688) RY*( 1) C  31           s(  9.47%)p 8.28( 78.46%)d 1.27( 12.07%)
                                           -0.0000 -0.0412  0.3050 -0.0358  0.2871
                                            0.0028  0.3997 -0.0066  0.7355  0.0151
                                           -0.0284 -0.0555  0.3341 -0.0703
   318. (0.00575) RY*( 2) C  31           s(  0.68%)p99.99( 94.94%)d 6.40(  4.38%)
                                           -0.0000  0.0291  0.0775  0.0085  0.8519
                                           -0.0300  0.2038 -0.0151 -0.4253 -0.0358
                                           -0.1263  0.0679 -0.1216 -0.0847
   319. (0.00456) RY*( 3) C  31           s(  1.82%)p50.88( 92.52%)d 3.11(  5.66%)
                                           -0.0000  0.0012  0.1348  0.0157  0.3067
                                            0.0001 -0.8552 -0.0155  0.3150 -0.0307
                                           -0.1632  0.1655 -0.0373  0.0158
   320. (0.00326) RY*( 4) C  31           s( 83.30%)p 0.10(  8.27%)d 0.10(  8.43%)
                                           -0.0000  0.0040  0.9127  0.0221 -0.2125
                                            0.0104  0.0023 -0.0293 -0.1899  0.0223
                                           -0.0775 -0.1137 -0.2519  0.0376
   321. (0.00268) RY*( 5) C  31           s(  3.70%)p 3.46( 12.77%)d22.61( 83.53%)
                                            0.0000  0.0143  0.1917 -0.0205 -0.0516
                                            0.0152 -0.1377 -0.0245 -0.3238  0.2007
                                            0.2338  0.3083  0.7444 -0.3021
   322. (0.00075) RY*( 6) C  31           s(  0.92%)p 1.24(  1.14%)d99.99( 97.94%)
                                           -0.0000  0.0035  0.0958 -0.0324  0.0881
                                           -0.0198 -0.0470 -0.0047  0.0021 -0.7131
                                            0.6651  0.0251  0.0135  0.1666
   323. (0.00038) RY*( 7) C  31           s(  0.02%)p99.99(  3.63%)d99.99( 96.35%)
                                            0.0000 -0.0024  0.0149  0.0069  0.1473
                                            0.0122 -0.0236  0.0051  0.1176  0.6500
                                            0.6559  0.0573 -0.3156  0.0888
   324. (0.00023) RY*( 8) C  31           s(  0.18%)p 6.67(  1.21%)d99.99( 98.61%)
                                            0.0000  0.0067  0.0421  0.0038  0.0227
                                           -0.0152  0.0801  0.0181 -0.0680  0.1027
                                           -0.1346  0.3193  0.2234  0.8975
   325. (0.00017) RY*( 9) C  31           s(  0.06%)p99.99(  7.41%)d99.99( 92.54%)
                                           -0.0000 -0.0130  0.0198  0.0076 -0.1377
                                           -0.0180  0.1956 -0.0077  0.1281 -0.1185
                                           -0.0669  0.8664 -0.3214 -0.2300
   326. (0.00330) RY*( 1) H  32           s(100.00%)
                                            0.0044  1.0000
   327. (0.00526) RY*( 1) C  33           s(  0.75%)p99.99( 97.14%)d 2.82(  2.11%)
                                            0.0000 -0.0208  0.0840  0.0024  0.8657
                                           -0.0139 -0.4497 -0.0071  0.1396  0.1210
                                            0.0355 -0.0216  0.0656  0.0204
   328. (0.00375) RY*( 2) C  33           s( 26.16%)p 2.67( 69.92%)d 0.15(  3.92%)
                                            0.0000  0.0158  0.5112 -0.0182 -0.0352
                                            0.0128  0.2390 -0.0013  0.8002 -0.0700
                                           -0.0452  0.0504 -0.0221 -0.1710
   329. (0.00293) RY*( 3) C  33           s(  0.05%)p99.99( 91.90%)d99.99(  8.05%)
                                            0.0000  0.0069  0.0208  0.0035 -0.4784
                                           -0.0129 -0.8059  0.0020  0.2012  0.2357
                                           -0.0924 -0.0564 -0.0361 -0.1091
   330. (0.00117) RY*( 4) C  33           s( 69.79%)p 0.37( 25.91%)d 0.06(  4.30%)
                                           -0.0000 -0.0101  0.8354  0.0042 -0.0609
                                            0.0006 -0.0806  0.0159 -0.4986  0.0009
                                            0.1147 -0.0705  0.1573 -0.0092
   331. (0.00055) RY*( 5) C  33           s(  0.24%)p 3.48(  0.83%)d99.99( 98.93%)
                                            0.0000  0.0016  0.0489 -0.0039 -0.0211
                                            0.0034 -0.0162 -0.0155  0.0857 -0.1918
                                           -0.5781 -0.4420  0.2569  0.5975
   332. (0.00049) RY*( 6) C  33           s(  0.00%)p 1.00(  0.48%)d99.99( 99.52%)
                                           -0.0000  0.0002  0.0036 -0.0089  0.0346
                                           -0.0058 -0.0586  0.0037 -0.0011 -0.3467
                                            0.2576 -0.6991 -0.5467 -0.1446
   333. (0.00040) RY*( 7) C  33           s(  1.72%)p 0.77(  1.33%)d56.25( 96.95%)
                                            0.0000  0.0012  0.1313 -0.0124 -0.0440
                                            0.0007 -0.0796 -0.0194  0.0670  0.0035
                                            0.2525  0.3581 -0.5225  0.7102
   334. (0.00026) RY*( 8) C  33           s(  0.83%)p 6.28(  5.19%)d99.99( 93.98%)
                                           -0.0000 -0.0070  0.0907 -0.0131  0.0979
                                            0.0047 -0.0858  0.0139 -0.1860 -0.3181
                                           -0.6623  0.3407 -0.4571 -0.2737
   335. (0.00022) RY*( 9) C  33           s(  0.52%)p14.12(  7.41%)d99.99( 92.07%)
                                           -0.0000 -0.0003  0.0724 -0.0053  0.0548
                                           -0.0158  0.2586  0.0022 -0.0626  0.8163
                                           -0.2683 -0.2454 -0.3491 -0.0169
   336. (0.00840) RY*( 1) C  34           s(  0.15%)p99.99( 97.95%)d13.10(  1.91%)
                                           -0.0000  0.0024  0.0381 -0.0145 -0.5326
                                            0.0031  0.0931  0.0343 -0.8281 -0.0038
                                            0.1091 -0.0662  0.0047 -0.0523
   337. (0.00525) RY*( 2) C  34           s( 12.59%)p 6.56( 82.61%)d 0.38(  4.80%)
                                            0.0000 -0.0207  0.3542  0.0130  0.7771
                                            0.0115  0.0389  0.0224 -0.4690  0.1216
                                            0.0159  0.0359 -0.0351 -0.1744
   338. (0.00460) RY*( 3) C  34           s( 14.61%)p 5.35( 78.16%)d 0.50(  7.23%)
                                            0.0000 -0.0346  0.3806  0.0049 -0.1440
                                           -0.0137 -0.8721  0.0078 -0.0015 -0.0608
                                           -0.2091 -0.0804 -0.0645 -0.1195
   339. (0.00281) RY*( 4) C  34           s( 64.80%)p 0.43( 27.59%)d 0.12(  7.61%)
                                           -0.0000  0.0164  0.8048  0.0052 -0.2332
                                            0.0269  0.4236  0.0202  0.2022 -0.1575
                                           -0.1520  0.1128 -0.1032  0.0696
   340. (0.00131) RY*( 5) C  34           s(  2.13%)p 3.00(  6.38%)d42.96( 91.49%)
                                           -0.0000  0.0034  0.1459 -0.0176 -0.1406
                                           -0.0040 -0.0064  0.0023  0.2090  0.5208
                                            0.6073 -0.0985 -0.2594 -0.4448
   341. (0.00078) RY*( 6) C  34           s(  4.78%)p 0.10(  0.46%)d19.83( 94.76%)
                                            0.0000 -0.0032  0.2186 -0.0033  0.0135
                                           -0.0031 -0.0647 -0.0113  0.0112  0.4113
                                            0.1844 -0.3625  0.5241  0.5817
   342. (0.00042) RY*( 7) C  34           s(  0.22%)p12.38(  2.75%)d99.99( 97.03%)
                                            0.0000 -0.0125  0.0454  0.0079 -0.0563
                                            0.0285 -0.1506  0.0200 -0.0191  0.0916
                                            0.2411  0.8824  0.3480  0.0635
   343. (0.00027) RY*( 8) C  34           s(  0.02%)p99.99(  2.96%)d99.99( 97.02%)
                                            0.0000  0.0130  0.0069  0.0052 -0.0755
                                           -0.0161  0.1316 -0.0262  0.0749  0.0828
                                           -0.3098 -0.1237  0.6730 -0.6318
   344. (0.00012) RY*( 9) C  34           s(  0.81%)p 1.77(  1.44%)d99.99( 97.75%)
                                            0.0000 -0.0043  0.0901 -0.0173  0.0888
                                            0.0074 -0.0597 -0.0232  0.0451 -0.7077
                                            0.6027 -0.1949  0.2595 -0.0899
   345. (0.00467) RY*( 1) H  35           s(100.00%)
                                            0.0038  1.0000
   346. (0.00533) RY*( 1) C  36           s(  5.48%)p16.66( 91.31%)d 0.59(  3.21%)
                                           -0.0000  0.0182  0.2334 -0.0020  0.1319
                                           -0.0178 -0.6216  0.0031  0.7134 -0.0074
                                           -0.0570 -0.0700 -0.1004 -0.1176
   347. (0.00398) RY*( 2) C  36           s(  5.30%)p17.45( 92.58%)d 0.40(  2.11%)
                                            0.0000 -0.0289  0.2285  0.0052  0.7855
                                           -0.0001  0.5076 -0.0023  0.2263 -0.0287
                                           -0.0328 -0.0674  0.1189 -0.0235
   348. (0.00196) RY*( 3) C  36           s( 17.23%)p 4.15( 71.46%)d 0.66( 11.31%)
                                           -0.0000  0.0348  0.4136 -0.0083  0.3987
                                           -0.0143 -0.4575 -0.0034 -0.5882  0.0533
                                            0.2278  0.1660 -0.1667  0.0551
   349. (0.00072) RY*( 4) C  36           s( 66.50%)p 0.29( 19.39%)d 0.21( 14.11%)
                                           -0.0000 -0.0048  0.8155 -0.0010 -0.4041
                                           -0.0099  0.1744 -0.0063 -0.0098 -0.0184
                                           -0.2119 -0.0266  0.3054  0.0431
   350. (0.00041) RY*( 5) C  36           s(  0.15%)p 6.52(  0.98%)d99.99( 98.87%)
                                            0.0000 -0.0015  0.0388  0.0014 -0.0835
                                            0.0020  0.0420  0.0063  0.0321 -0.5334
                                            0.5827  0.1122  0.2228 -0.5500
   351. (0.00019) RY*( 6) C  36           s(  3.40%)p 3.20( 10.88%)d25.22( 85.72%)
                                            0.0000 -0.0209  0.1832 -0.0092 -0.1298
                                           -0.0156  0.2640 -0.0042  0.1483 -0.3518
                                            0.0794  0.2553 -0.7828  0.2216
   352. (0.00009) RY*( 7) C  36           s(  1.14%)p 7.04(  8.01%)d79.82( 90.85%)
   353. (0.00004) RY*( 8) C  36           s(  0.01%)p 1.00(  3.36%)d28.72( 96.63%)
   354. (0.00005) RY*( 9) C  36           s(  1.03%)p 1.90(  1.96%)d93.81( 97.00%)
   355. (0.00246) RY*( 1) H  37           s(100.00%)
                                            0.0013  1.0000
   356. (0.00268) RY*( 1) H  38           s(100.00%)
                                            0.0006  1.0000
   357. (0.00626) RY*( 1) C  39           s(  0.25%)p99.99( 95.45%)d16.88(  4.29%)
                                            0.0000 -0.0218  0.0455  0.0187  0.8505
                                           -0.0074 -0.3281  0.0002  0.3509 -0.0370
                                            0.0042  0.0162 -0.1664  0.1166
   358. (0.00490) RY*( 2) C  39           s( 14.59%)p 5.56( 81.18%)d 0.29(  4.23%)
                                            0.0000 -0.0137  0.3818 -0.0045  0.0560
                                           -0.0007 -0.5653 -0.0035 -0.6994 -0.0517
                                            0.0522  0.0770 -0.0633 -0.1640
   359. (0.00132) RY*( 3) C  39           s( 43.64%)p 1.08( 47.16%)d 0.21(  9.20%)
                                           -0.0000  0.0345  0.6597 -0.0161 -0.3462
                                            0.0050 -0.2993  0.0086  0.5117 -0.1164
                                           -0.0707 -0.1408  0.1830  0.1419
   360. (0.00095) RY*( 4) C  39           s( 30.84%)p 1.34( 41.35%)d 0.90( 27.81%)
                                            0.0000 -0.0177  0.5550 -0.0032  0.2079
                                           -0.0016  0.6015 -0.0010 -0.0924 -0.0429
                                            0.1364 -0.2691 -0.3516 -0.2482
   361. (0.00025) RY*( 5) C  39           s(  5.44%)p 0.27(  1.46%)d17.11( 93.10%)
                                           -0.0000  0.0048  0.2332  0.0019 -0.0715
                                            0.0017  0.0795  0.0060  0.0560  0.6331
                                           -0.0133  0.6418 -0.2736  0.2080
   362. (0.00014) RY*( 6) C  39           s(  4.32%)p 5.22( 22.56%)d16.92( 73.12%)
                                           -0.0000 -0.0252  0.2064 -0.0054  0.2208
                                           -0.0167  0.3300  0.0147 -0.2597 -0.3415
                                           -0.2344  0.2877  0.4530  0.5212
   363. (0.00010) RY*( 7) C  39           s(  0.30%)p16.10(  4.79%)d99.99( 94.91%)
   364. (0.00004) RY*( 8) C  39           s(  0.89%)p 6.39(  5.67%)d99.99( 93.44%)
   365. (0.00001) RY*( 9) C  39           s(  0.00%)p 1.00(  0.29%)d99.99( 99.71%)
   366. (0.00439) RY*( 1) H  40           s(100.00%)
                                            0.0029  1.0000
   367. (0.00222) RY*( 1) H  41           s(100.00%)
                                            0.0019  1.0000
   368. (0.00538) RY*( 1) C  42           s(  0.32%)p99.99( 96.46%)d10.01(  3.22%)
                                           -0.0000  0.0547 -0.0150  0.0164  0.9809
                                           -0.0212 -0.0381 -0.0046  0.0144 -0.1704
                                           -0.0193 -0.0129  0.0411 -0.0303
   369. (0.00345) RY*( 2) C  42           s(  3.83%)p23.29( 89.20%)d 1.82(  6.97%)
                                           -0.0000  0.0366  0.1923  0.0228 -0.0481
                                           -0.0107 -0.9077  0.0030 -0.2553 -0.0477
                                            0.0279  0.0059  0.0320 -0.2560
   370. (0.00183) RY*( 3) C  42           s( 12.75%)p 6.37( 81.26%)d 0.47(  5.98%)
                                           -0.0000  0.0102  0.3570  0.0037 -0.0228
                                           -0.0095 -0.1715 -0.0057  0.8846 -0.0450
                                            0.0299  0.2143  0.1008  0.0294
   371. (0.00144) RY*( 4) C  42           s( 80.41%)p 0.16( 12.65%)d 0.09(  6.94%)
                                           -0.0000 -0.0081  0.8967  0.0151  0.0503
                                           -0.0077  0.2282 -0.0021 -0.2676  0.1454
                                           -0.1401 -0.1507 -0.0222  0.0735
   372. (0.00056) RY*( 5) C  42           s(  0.26%)p12.41(  3.27%)d99.99( 96.46%)
                                           -0.0000  0.0060  0.0510  0.0045  0.0018
                                            0.0059 -0.1202  0.0074 -0.1348 -0.0992
                                            0.5829  0.0298  0.3080  0.7206
   373. (0.00037) RY*( 6) C  42           s(  0.78%)p 1.44(  1.13%)d99.99( 98.09%)
                                           -0.0000  0.0034  0.0884 -0.0012  0.0756
                                           -0.0037  0.0703  0.0027 -0.0241  0.2010
                                            0.6246  0.3030 -0.6422 -0.2149
   374. (0.00016) RY*( 7) C  42           s(  0.01%)p 1.00(  4.47%)d21.39( 95.53%)
                                           -0.0000 -0.0031  0.0067 -0.0164  0.0465
                                           -0.0129  0.1480  0.0071 -0.1417  0.3835
                                            0.1364  0.5071  0.6383 -0.3536
   375. (0.00014) RY*( 8) C  42           s(  0.73%)p 7.22(  5.27%)d99.99( 94.00%)
                                           -0.0000 -0.0100  0.0849  0.0107 -0.0807
                                            0.0026  0.0658  0.0212 -0.2033 -0.5856
                                           -0.2636  0.7023 -0.1342  0.1279
   376. (0.00004) RY*( 9) C  42           s(  1.35%)p 4.45(  6.02%)d68.57( 92.63%)
   377. (0.00265) RY*( 1) H  43           s(100.00%)
                                            0.0022  1.0000
   378. (0.00809) RY*( 1) C  44           s(  5.95%)p15.31( 91.04%)d 0.51(  3.02%)
                                            0.0000 -0.0593  0.2365 -0.0011  0.1479
                                            0.0050  0.0073 -0.0096 -0.9425 -0.0074
                                           -0.0441 -0.0435 -0.0219 -0.1606
   379. (0.00463) RY*( 2) C  44           s(  7.99%)p11.07( 88.47%)d 0.44(  3.54%)
                                            0.0000 -0.0062  0.2826 -0.0108 -0.9374
                                            0.0005 -0.0197  0.0055 -0.0741  0.0415
                                            0.0370  0.0309  0.1685 -0.0541
   380. (0.00449) RY*( 3) C  44           s(  0.18%)p99.99( 96.40%)d19.27(  3.42%)
                                            0.0000  0.0110  0.0407 -0.0022 -0.0161
                                            0.0000  0.9815  0.0005  0.0226  0.1389
                                            0.0115 -0.1056 -0.0566 -0.0201
   381. (0.00253) RY*( 4) C  44           s( 85.24%)p 0.15( 13.05%)d 0.02(  1.71%)
                                           -0.0000  0.0175  0.9231  0.0041  0.2479
                                            0.0090 -0.0374  0.0227  0.2590  0.0279
                                           -0.0783  0.0644 -0.0397  0.0665
   382. (0.00045) RY*( 5) C  44           s(  0.75%)p 0.56(  0.42%)d99.99( 98.83%)
                                           -0.0000  0.0021  0.0866  0.0024 -0.0367
                                           -0.0056  0.0444  0.0035  0.0283 -0.7773
                                            0.4140 -0.4343 -0.1550 -0.0106
   383. (0.00031) RY*( 6) C  44           s(  0.03%)p31.77(  1.03%)d99.99( 98.93%)
                                           -0.0000 -0.0025  0.0179  0.0059 -0.0721
                                            0.0055 -0.0689  0.0002 -0.0176  0.3103
                                            0.5638  0.2405 -0.7153 -0.0754
   384. (0.00013) RY*( 7) C  44           s(  0.05%)p41.20(  2.20%)d99.99( 97.74%)
                                           -0.0000 -0.0074  0.0219  0.0010 -0.0246
                                            0.0199 -0.1339  0.0115 -0.0545  0.4379
                                            0.0618 -0.7327 -0.0423  0.4932
   385. (0.00009) RY*( 8) C  44           s(  0.14%)p22.23(  3.03%)d99.99( 96.83%)
   386. (0.00010) RY*( 9) C  44           s(  0.05%)p92.04(  4.16%)d99.99( 95.80%)
   387. (0.00312) RY*( 1) H  45           s(100.00%)
                                            0.0036  1.0000
   388. (0.00638) RY*( 1) C  46           s(  1.12%)p84.17( 94.27%)d 4.11(  4.61%)
                                           -0.0000  0.0159  0.1046 -0.0099  0.7855
                                           -0.0098  0.5419  0.0005  0.1785  0.1005
                                           -0.1373 -0.0727  0.0415 -0.1005
   389. (0.00437) RY*( 2) C  46           s(  0.23%)p99.99( 89.22%)d46.85( 10.56%)
                                           -0.0000  0.0341 -0.0331  0.0206  0.4139
                                           -0.0220 -0.3828 -0.0210 -0.7569  0.2698
                                            0.0219  0.0506  0.1593  0.0662
   390. (0.00290) RY*( 3) C  46           s( 70.17%)p 0.20( 13.70%)d 0.23( 16.13%)
                                           -0.0000 -0.0087  0.8376  0.0371  0.0998
                                            0.0130 -0.3381 -0.0076  0.1056 -0.2985
                                           -0.2379  0.0375  0.1062  0.0534
   391. (0.00224) RY*( 4) C  46           s(  6.33%)p 9.28( 58.76%)d 5.51( 34.91%)
                                            0.0000  0.0098  0.2515  0.0040 -0.3418
                                            0.0024  0.5186  0.0143 -0.4490  0.1547
                                           -0.4447 -0.0060 -0.2515  0.2531
   392. (0.00112) RY*( 5) C  46           s(  1.96%)p13.77( 26.96%)d36.29( 71.08%)
                                           -0.0000  0.0120  0.1394 -0.0042 -0.0423
                                            0.0080  0.3805 -0.0096 -0.3505 -0.5290
                                            0.5315  0.3044  0.1764 -0.1572
   393. (0.00061) RY*( 6) C  46           s( 14.78%)p 0.03(  0.43%)d 5.74( 84.78%)
                                            0.0000  0.0013  0.3845 -0.0064 -0.0487
                                            0.0007  0.0023  0.0046 -0.0437  0.3674
                                            0.5236 -0.4022 -0.4428 -0.2845
   394. (0.00043) RY*( 7) C  46           s(  2.13%)p 1.29(  2.75%)d44.56( 95.11%)
                                           -0.0000 -0.0124  0.1456  0.0079 -0.0830
                                            0.0096  0.0014 -0.0160  0.1423  0.4820
                                           -0.0132  0.7875 -0.0084 -0.3135
   395. (0.00030) RY*( 8) C  46           s(  0.51%)p17.71(  9.02%)d99.99( 90.47%)
                                            0.0000 -0.0113  0.0705  0.0493 -0.2624
                                            0.0064  0.1234  0.0027 -0.0607  0.1968
                                           -0.1529 -0.3400  0.7000 -0.4868
   396. (0.00009) RY*( 9) C  46           s(  2.86%)p 1.82(  5.20%)d32.18( 91.94%)
   397. (0.00367) RY*( 1) H  47           s(100.00%)
                                            0.0040  1.0000
   398. (0.00637) RY*( 1) C  48           s(  2.09%)p43.00( 89.91%)d 3.82(  8.00%)
                                            0.0000  0.0203  0.1432  0.0071 -0.8441
                                           -0.0079  0.0580 -0.0082 -0.4278 -0.2008
                                           -0.0820 -0.0818  0.1175 -0.1115
   399. (0.00569) RY*( 2) C  48           s(  0.53%)p99.99( 96.72%)d 5.14(  2.74%)
                                           -0.0000  0.0187  0.0707  0.0043 -0.4172
                                           -0.0044 -0.4273  0.0117  0.7813  0.0263
                                           -0.0344  0.0605  0.1173  0.0902
   400. (0.00251) RY*( 3) C  48           s( 35.79%)p 1.30( 46.45%)d 0.50( 17.76%)
                                           -0.0000  0.0244  0.5977 -0.0149  0.0512
                                           -0.0045  0.5961  0.0080  0.3259 -0.3967
                                            0.1188 -0.0359 -0.0626  0.0301
   401. (0.00152) RY*( 4) C  48           s( 39.11%)p 0.92( 35.86%)d 0.64( 25.02%)
                                            0.0000 -0.0334  0.6245 -0.0310  0.1250
                                            0.0005 -0.5148  0.0080 -0.2775  0.0990
                                            0.4634  0.0099  0.0361  0.1558
   402. (0.00112) RY*( 5) C  48           s( 12.82%)p 0.50(  6.40%)d 6.30( 80.79%)
                                           -0.0000  0.0086  0.3579 -0.0045 -0.1113
                                            0.0196  0.2235 -0.0058  0.0343  0.8167
                                           -0.2892  0.0125 -0.1743 -0.1636
   403. (0.00077) RY*( 6) C  48           s(  8.75%)p 1.66( 14.54%)d 8.77( 76.72%)
                                            0.0000 -0.0191  0.2951 -0.0250  0.2824
                                           -0.0080 -0.2474 -0.0142 -0.0594 -0.2268
                                           -0.6727 -0.0342  0.4208 -0.2915
   404. (0.00017) RY*( 7) C  48           s(  0.95%)p 2.98(  2.84%)d99.99( 96.20%)
                                            0.0000 -0.0002  0.0977  0.0383 -0.0263
                                           -0.0008 -0.1091  0.0156 -0.1190 -0.1551
                                           -0.4659  0.2530 -0.4894  0.6461
   405. (0.00006) RY*( 8) C  48           s(  0.14%)p50.14(  6.83%)d99.99( 93.03%)
   406. (0.00001) RY*( 9) C  48           s(  0.00%)p 1.00(  0.69%)d99.99( 99.31%)
   407. (0.00227) RY*( 1) H  49           s(100.00%)
                                            0.0013  1.0000
   408. (0.00173) RY*( 1) H  50           s(100.00%)
                                            0.0016  1.0000
   409. (0.00707) RY*( 1) C  51           s(  5.13%)p17.83( 91.48%)d 0.66(  3.39%)
                                            0.0000 -0.0081  0.2264 -0.0110 -0.2412
                                            0.0118 -0.0720  0.0044 -0.9226  0.0142
                                           -0.0106  0.0776 -0.0055 -0.1659
   410. (0.00541) RY*( 2) C  51           s( 12.64%)p 6.35( 80.30%)d 0.56(  7.06%)
                                            0.0000 -0.0165  0.3552 -0.0105 -0.7552
                                           -0.0018  0.4036 -0.0244  0.2627  0.1590
                                            0.1627 -0.0929 -0.0436 -0.0914
   411. (0.00285) RY*( 3) C  51           s( 58.21%)p 0.38( 22.04%)d 0.34( 19.76%)
                                            0.0000 -0.0068  0.7629  0.0149  0.4454
                                           -0.0209  0.1115 -0.0234  0.0912 -0.2807
                                           -0.0353 -0.1877 -0.0932 -0.2713
   412. (0.00214) RY*( 4) C  51           s( 10.17%)p 6.10( 62.02%)d 2.74( 27.81%)
                                           -0.0000  0.0240  0.3179  0.0187 -0.2035
                                           -0.0238 -0.7376 -0.0016  0.1837  0.0279
                                            0.0614  0.3234 -0.3666  0.1862
   413. (0.00140) RY*( 5) C  51           s(  0.81%)p24.81( 20.01%)d98.21( 79.19%)
                                            0.0000  0.0116  0.0890 -0.0104 -0.2524
                                           -0.0184 -0.3515 -0.0051  0.1108 -0.3387
                                           -0.2432 -0.1194  0.7737 -0.0714
   414. (0.00067) RY*( 6) C  51           s(  8.05%)p 0.35(  2.82%)d11.08( 89.14%)
                                            0.0000 -0.0032  0.2836 -0.0029  0.1398
                                            0.0091  0.0923  0.0008  0.0061  0.6614
                                           -0.5553  0.1578  0.2185  0.2699
   415. (0.00029) RY*( 7) C  51           s(  1.65%)p 4.84(  8.00%)d54.68( 90.35%)
                                           -0.0000  0.0138  0.1278 -0.0222  0.1874
                                            0.0241 -0.2035  0.0255 -0.0417  0.4486
                                            0.7087 -0.2743  0.3443  0.0787
   416. (0.00020) RY*( 8) C  51           s(  3.02%)p 3.62( 10.92%)d28.55( 86.07%)
                                           -0.0000 -0.0168  0.1728  0.0013  0.0718
                                           -0.0195  0.3158  0.0039 -0.0625 -0.3291
                                            0.2856  0.5592  0.2385  0.5489
   417. (0.00011) RY*( 9) C  51           s(  0.40%)p 7.01(  2.80%)d99.99( 96.80%)
                                           -0.0000 -0.0022  0.0631  0.0019 -0.0884
                                            0.0077 -0.0209  0.0284 -0.1373 -0.1783
                                           -0.1289 -0.6462 -0.1806  0.6851
   418. (0.00353) RY*( 1) H  52           s(100.00%)
                                            0.0042  1.0000
   419. (0.00596) RY*( 1) C  53           s(  4.63%)p20.00( 92.66%)d 0.58(  2.71%)
                                           -0.0000 -0.0483  0.2098  0.0193  0.6421
                                           -0.0039 -0.5977 -0.0054 -0.3959  0.0023
                                            0.1186 -0.0982 -0.0009 -0.0579
   420. (0.00493) RY*( 2) C  53           s(  7.62%)p11.87( 90.44%)d 0.26(  1.95%)
                                            0.0000  0.0350  0.2737 -0.0034  0.6343
                                           -0.0012  0.3701  0.0134  0.6041 -0.1094
                                            0.0327  0.0427  0.0598  0.0322
   421. (0.00192) RY*( 3) C  53           s( 48.57%)p 0.95( 46.32%)d 0.11(  5.11%)
                                           -0.0000  0.0152  0.6968 -0.0102 -0.3736
                                            0.0186 -0.4412  0.0081  0.3585  0.0292
                                           -0.1480  0.1407 -0.0562 -0.0731
   422. (0.00167) RY*( 4) C  53           s( 36.25%)p 1.45( 52.73%)d 0.30( 11.03%)
                                           -0.0000 -0.0141  0.6019 -0.0093 -0.0491
                                            0.0015  0.5348  0.0054 -0.4886  0.1832
                                            0.0096 -0.2663 -0.0512 -0.0558
   423. (0.00044) RY*( 5) C  53           s(  1.37%)p 1.64(  2.24%)d70.58( 96.39%)
                                            0.0000  0.0026  0.1168  0.0040 -0.1496
                                            0.0021  0.0013  0.0003 -0.0073 -0.3882
                                            0.7959  0.0444 -0.2453  0.3429
   424. (0.00034) RY*( 6) C  53           s(  0.24%)p 1.02(  0.25%)d99.99( 99.51%)
                                            0.0000  0.0037  0.0491  0.0005 -0.0465
                                           -0.0092 -0.0144  0.0049  0.0001  0.4656
                                            0.3671  0.2503  0.7489  0.1414
   425. (0.00022) RY*( 7) C  53           s(  0.02%)p99.99(  5.47%)d99.99( 94.51%)
                                           -0.0000 -0.0079  0.0131 -0.0057  0.0637
                                           -0.0181  0.1412  0.0074 -0.1740 -0.0147
                                            0.1299  0.7687 -0.2032 -0.5438
   426. (0.00013) RY*( 8) C  53           s(  1.18%)p 3.91(  4.61%)d79.90( 94.21%)
                                           -0.0000 -0.0108  0.1080  0.0122 -0.0608
                                            0.0043  0.0480  0.0189 -0.1990 -0.7630
                                           -0.2187  0.0876  0.5502 -0.0416
   427. (0.00009) RY*( 9) C  53           s(  0.52%)p 9.81(  5.07%)d99.99( 94.42%)
   428. (0.00295) RY*( 1) H  54           s(100.00%)
                                            0.0022  1.0000
   429. (0.00252) RY*( 1) C  55           s( 28.74%)p 1.46( 41.98%)d 1.02( 29.28%)
                                            0.0000 -0.0100  0.5360 -0.0319  0.3623
                                           -0.0198  0.3361  0.0107  0.4172 -0.1588
                                           -0.3220 -0.2853  0.1554  0.2415
   430. (0.00163) RY*( 2) C  55           s(  0.29%)p 6.57(  1.88%)d99.99( 97.83%)
                                            0.0000 -0.0007  0.0535 -0.0161  0.0412
                                            0.0134 -0.0149 -0.0056  0.1281 -0.3423
                                           -0.5034  0.4715 -0.2160 -0.5821
   431. (0.00121) RY*( 3) C  55           s(  4.15%)p22.24( 92.39%)d 0.83(  3.46%)
                                            0.0000  0.0145  0.2033  0.0002 -0.4875
                                            0.0154 -0.4472  0.0370  0.6962  0.1109
                                            0.1417 -0.0119 -0.0127 -0.0438
   432. (0.00071) RY*( 4) C  55           s(  0.08%)p99.99( 73.42%)d99.99( 26.50%)
                                           -0.0000 -0.0119  0.0257  0.0035  0.7637
                                           -0.0061 -0.3334 -0.0119  0.1989  0.1641
                                            0.3964  0.1671 -0.1948 -0.1230
   433. (0.00027) RY*( 5) C  55           s(  6.05%)p 8.22( 49.71%)d 7.31( 44.24%)
                                            0.0000 -0.0042  0.2459 -0.0062 -0.1657
                                            0.0077  0.6775  0.0107  0.1020  0.1304
                                            0.5262  0.2206 -0.1190 -0.2927
   434. (0.00004) RY*( 6) C  55           s( 47.58%)p 0.57( 27.02%)d 0.53( 25.40%)
   435. (0.00000) RY*( 7) C  55           s(  1.71%)p 0.37(  0.63%)d57.24( 97.67%)
   436. (0.00000) RY*( 8) C  55           s(  0.10%)p 9.05(  0.89%)d99.99( 99.01%)
   437. (0.00001) RY*( 9) C  55           s( 11.31%)p 1.11( 12.55%)d 6.73( 76.15%)
   438. (0.00056) RY*( 1) H  56           s(100.00%)
                                           -0.0001  1.0000
   439. (0.00307) RY*( 1) H  57           s(100.00%)
                                            0.0026  1.0000
   440. (0.00180) RY*( 1) H  58           s(100.00%)
                                            0.0021  1.0000
   441. (0.00227) RY*( 1) C  59           s( 22.56%)p 2.35( 53.01%)d 1.08( 24.43%)
                                            0.0000 -0.0116  0.4749 -0.0082 -0.3178
                                           -0.0037  0.4869 -0.0273  0.4373 -0.3243
                                            0.1423 -0.2254  0.2517  0.0687
   442. (0.00144) RY*( 2) C  59           s(  0.46%)p29.21( 13.38%)d99.99( 86.16%)
                                            0.0000 -0.0051  0.0675  0.0191  0.0957
                                           -0.0101  0.0594 -0.0132  0.3472  0.6852
                                           -0.0527 -0.5286 -0.3147  0.1040
   443. (0.00110) RY*( 3) C  59           s(  8.62%)p 9.30( 80.18%)d 1.30( 11.20%)
                                            0.0000  0.0101  0.2935 -0.0076 -0.0262
                                            0.0343  0.3588 -0.0180 -0.8190  0.1454
                                            0.0563 -0.2730  0.0212  0.1126
   444. (0.00081) RY*( 4) C  59           s(  0.40%)p99.99( 57.96%)d99.99( 41.64%)
                                            0.0000 -0.0014  0.0634  0.0057 -0.7541
                                            0.0169  0.0983  0.0017 -0.0301  0.3405
                                           -0.1895  0.4457 -0.2378 -0.0965
   445. (0.00021) RY*( 5) C  59           s(  5.21%)p11.00( 57.31%)d 7.19( 37.48%)
                                            0.0000 -0.0071  0.2282  0.0012  0.5502
                                            0.0078  0.5089 -0.0031  0.1064  0.1304
                                           -0.3108  0.4810 -0.0908 -0.1471
   446. (0.00005) RY*( 6) C  59           s( 53.35%)p 0.51( 27.30%)d 0.36( 19.35%)
   447. (0.00001) RY*( 7) C  59           s(  0.90%)p 1.29(  1.17%)d99.99( 97.93%)
   448. (0.00001) RY*( 8) C  59           s(  5.04%)p 1.47(  7.42%)d17.36( 87.53%)
   449. (0.00001) RY*( 9) C  59           s(  3.44%)p 0.79(  2.73%)d27.24( 93.83%)
   450. (0.00065) RY*( 1) H  60           s(100.00%)
                                            0.0003  1.0000
   451. (0.00260) RY*( 1) H  61           s(100.00%)
                                            0.0018  1.0000
   452. (0.00161) RY*( 1) H  62           s(100.00%)
                                            0.0013  1.0000
   453. (0.00225) RY*( 1) C  63           s( 25.33%)p 1.44( 36.46%)d 1.51( 38.22%)
                                            0.0000 -0.0095  0.5032 -0.0340  0.5307
                                           -0.0159 -0.0807 -0.0042 -0.2738  0.3219
                                            0.2441  0.2285 -0.3489  0.2121
   454. (0.00165) RY*( 2) C  63           s(  0.72%)p 1.59(  1.15%)d99.99( 98.12%)
                                            0.0000 -0.0007  0.0851 -0.0022  0.0781
                                           -0.0155 -0.0614  0.0166 -0.0337 -0.2594
                                            0.2546 -0.3005 -0.4343 -0.7551
   455. (0.00087) RY*( 3) C  63           s(  3.82%)p24.27( 92.60%)d 0.94(  3.59%)
                                            0.0000  0.0165  0.1946  0.0136 -0.5221
                                           -0.0294 -0.8063 -0.0226 -0.0403  0.1591
                                            0.0685  0.0429 -0.0599  0.0212
   456. (0.00055) RY*( 4) C  63           s(  5.76%)p12.97( 74.65%)d 3.40( 19.60%)
                                            0.0000 -0.0002  0.2399  0.0050 -0.1538
                                           -0.0118  0.1131 -0.0093 -0.8425 -0.2212
                                           -0.1226 -0.1241  0.3345 -0.0687
   457. (0.00016) RY*( 5) C  63           s(  6.88%)p 7.07( 48.59%)d 6.48( 44.53%)
                                            0.0000 -0.0062  0.2621 -0.0004  0.5113
                                           -0.0128 -0.4080 -0.0015  0.2407 -0.2852
                                           -0.3223 -0.3636  0.3560  0.0343
   458. (0.00005) RY*( 6) C  63           s( 44.45%)p 0.65( 28.82%)d 0.60( 26.73%)
   459. (0.00000) RY*( 7) C  63           s(  7.29%)p 1.64( 11.97%)d11.08( 80.74%)
   460. (0.00000) RY*( 8) C  63           s(  1.25%)p 1.12(  1.40%)d77.80( 97.35%)
   461. (0.00000) RY*( 9) C  63           s(  4.51%)p 1.07(  4.81%)d20.10( 90.67%)
   462. (0.00058) RY*( 1) H  64           s(100.00%)
                                           -0.0000  1.0000
   463. (0.00190) RY*( 1) H  65           s(100.00%)
                                            0.0019  1.0000
   464. (0.00182) RY*( 1) H  66           s(100.00%)
                                            0.0021  1.0000
   465. (0.00208) RY*( 1) C  67           s( 24.61%)p 1.35( 33.34%)d 1.71( 42.05%)
                                            0.0000 -0.0086  0.4960 -0.0125  0.3199
                                            0.0155 -0.4789  0.0320 -0.0181  0.2406
                                            0.0056 -0.2371  0.2282  0.5042
   466. (0.00170) RY*( 2) C  67           s(  0.66%)p 0.56(  0.37%)d99.99( 98.97%)
                                            0.0000  0.0005  0.0813 -0.0191 -0.0322
                                           -0.0085 -0.0305 -0.0012  0.0362  0.6542
                                           -0.5756 -0.0646 -0.4124 -0.2369
   467. (0.00086) RY*( 3) C  67           s(  8.64%)p10.24( 88.49%)d 0.33(  2.87%)
                                            0.0000  0.0123  0.2937  0.0119 -0.3463
                                           -0.0310 -0.1278  0.0262  0.8642 -0.1122
                                            0.0010  0.1149  0.0040 -0.0541
   468. (0.00053) RY*( 4) C  67           s(  0.57%)p99.99( 90.97%)d14.74(  8.46%)
                                            0.0000  0.0010  0.0757  0.0007  0.8620
                                           -0.0046  0.2582  0.0040  0.3162 -0.0868
                                            0.0318  0.1368 -0.1327 -0.1994
   469. (0.00016) RY*( 5) C  67           s( 10.95%)p 3.51( 38.41%)d 4.62( 50.64%)
                                            0.0000 -0.0118  0.3308 -0.0037  0.0175
                                            0.0046 -0.5523  0.0053 -0.2805 -0.2071
                                            0.1399  0.2132 -0.1212 -0.6195
   470. (0.00006) RY*( 6) C  67           s( 37.17%)p 0.81( 30.11%)d 0.88( 32.72%)
   471. (0.00001) RY*( 7) C  67           s( 13.54%)p 0.87( 11.82%)d 5.51( 74.64%)
   472. (0.00001) RY*( 8) C  67           s(  2.62%)p 2.30(  6.04%)d34.81( 91.34%)
   473. (0.00000) RY*( 9) C  67           s(  1.22%)p 0.76(  0.93%)d79.92( 97.85%)
   474. (0.00181) RY*( 1) H  68           s(100.00%)
                                            0.0020  1.0000
   475. (0.00171) RY*( 1) H  69           s(100.00%)
                                            0.0017  1.0000
   476. (0.00059) RY*( 1) H  70           s(100.00%)
                                            0.0001  1.0000
   477. (0.00174) RY*( 1) C  71           s(  6.14%)p14.38( 88.28%)d 0.91(  5.58%)
                                            0.0000 -0.0089  0.2476  0.0012  0.4430
                                           -0.0024  0.0570  0.0062 -0.8266 -0.0659
                                            0.0281  0.0419  0.0898 -0.2021
   478. (0.00147) RY*( 2) C  71           s(  0.10%)p99.99( 75.21%)d99.99( 24.69%)
                                            0.0000 -0.0007  0.0311  0.0051 -0.3286
                                            0.0084 -0.7683  0.0018 -0.2319 -0.2480
                                           -0.1764 -0.1693 -0.3447 -0.0824
   479. (0.00061) RY*( 3) C  71           s( 28.33%)p 2.51( 71.25%)d 0.01(  0.42%)
                                            0.0000 -0.0190  0.5320  0.0029 -0.7193
                                           -0.0036  0.3880  0.0056 -0.2112  0.0374
                                            0.0313 -0.0116 -0.0320  0.0247
   480. (0.00014) RY*( 4) C  71           s( 10.97%)p 0.66(  7.24%)d 7.46( 81.79%)
                                           -0.0000  0.0023  0.3312  0.0081  0.2421
                                           -0.0023 -0.1114 -0.0179 -0.0319  0.3477
                                           -0.1878 -0.1095 -0.2169  0.7763
   481. (0.00005) RY*( 5) C  71           s(  1.63%)p14.55( 23.74%)d45.74( 74.62%)
   482. (0.00002) RY*( 6) C  71           s( 31.14%)p 0.65( 20.26%)d 1.56( 48.60%)
   483. (0.00002) RY*( 7) C  71           s(  0.67%)p 2.15(  1.43%)d99.99( 97.90%)
   484. (0.00001) RY*( 8) C  71           s( 20.63%)p 0.59( 12.24%)d 3.25( 67.13%)
   485. (0.00000) RY*( 9) C  71           s(  0.46%)p 1.03(  0.47%)d99.99( 99.06%)
   486. (0.00190) RY*( 1) H  72           s(100.00%)
                                            0.0006  1.0000
   487. (0.00118) RY*( 1) H  73           s(100.00%)
                                           -0.0005  1.0000
   488. (0.00240) RY*( 1) H  74           s(100.00%)
                                            0.0006  1.0000
   489. (0.00823) BD*( 1) O   1 - H   2  
                ( 28.26%)   0.5316* O   1 s( 29.19%)p 2.42( 70.69%)d 0.00(  0.12%)
                                            0.0002  0.5396  0.0268 -0.4747 -0.0306
                                           -0.6132 -0.0545 -0.3189 -0.0081  0.0197
                                            0.0201  0.0195  0.0021  0.0000
                ( 71.74%)  -0.8470* H   2 s(100.00%)
                                            1.0000 -0.0062
   490. (0.03735) BD*( 1) O   1 - C  27  
                ( 32.16%)   0.5671* O   1 s( 34.70%)p 1.88( 65.24%)d 0.00(  0.06%)
                                            0.0001 -0.5890  0.0088 -0.0674 -0.0045
                                           -0.6849  0.0023  0.4226 -0.0092  0.0014
                                           -0.0063  0.0206  0.0112 -0.0072
                ( 67.84%)  -0.8236* C  27 s( 19.53%)p 4.11( 80.19%)d 0.01(  0.28%)
                                            0.0001 -0.4412 -0.0265  0.0402 -0.0148
                                            0.7408  0.0157 -0.5002 -0.0289 -0.0027
                                            0.0033  0.0425  0.0312  0.0015
   491. (0.00863) BD*( 1) O   3 - H   4  
                ( 28.43%)   0.5332* O   3 s( 30.93%)p 2.23( 68.95%)d 0.00(  0.12%)
                                           -0.0000 -0.5555 -0.0277 -0.1929 -0.0287
                                           -0.0809 -0.0075 -0.8009 -0.0582  0.0001
                                            0.0005 -0.0053  0.0001 -0.0341
                ( 71.57%)  -0.8460* H   4 s(100.00%)
                                           -1.0000  0.0059
   492. (0.01078) BD*( 1) O   3 - C  48  
                ( 33.12%)   0.5755* O   3 s( 30.48%)p 2.28( 69.46%)d 0.00(  0.07%)
                                           -0.0001  0.5520 -0.0042 -0.8105  0.0037
                                           -0.0741 -0.0042 -0.1788 -0.0128  0.0021
                                           -0.0063  0.0001  0.0228 -0.0095
                ( 66.88%)  -0.8178* C  48 s( 19.72%)p 4.06( 80.05%)d 0.01(  0.23%)
                                            0.0000  0.4431  0.0290  0.8738  0.0322
                                            0.0846 -0.0157  0.1684 -0.0146  0.0059
                                            0.0159  0.0004  0.0401 -0.0209
   493. (0.08741) BD*( 1) O   5 - C  23  
                ( 30.40%)   0.5514* O   5 s( 38.27%)p 1.61( 61.67%)d 0.00(  0.07%)
                                           -0.0000 -0.6185 -0.0089 -0.5748 -0.0103
                                            0.3049  0.0032  0.4395 -0.0027  0.0100
                                            0.0193 -0.0120 -0.0053 -0.0048
                ( 69.60%)  -0.8342* C  23 s( 27.31%)p 2.65( 72.36%)d 0.01(  0.32%)
                                            0.0001 -0.5221  0.0235  0.6281  0.0110
                                           -0.3017 -0.0125 -0.4846 -0.0548  0.0271
                                            0.0397 -0.0187 -0.0222  0.0088
   494. (0.14086) BD*( 1) O   5 - C  31  
                ( 28.03%)   0.5295* O   5 s( 28.90%)p 2.46( 71.06%)d 0.00(  0.04%)
                                            0.0002  0.5376 -0.0034 -0.7633  0.0035
                                            0.1306  0.0007 -0.3328  0.0141 -0.0016
                                            0.0175  0.0001  0.0098  0.0045
                ( 71.97%)  -0.8483* C  31 s( 16.05%)p 5.21( 83.70%)d 0.02(  0.25%)
                                           -0.0002  0.4006  0.0092  0.8433 -0.0034
                                           -0.1927  0.0178  0.2950  0.0371 -0.0147
                                            0.0236 -0.0041  0.0372 -0.0175
   495. (0.02990) BD*( 1) O   6 - C  51  
                ( 32.04%)   0.5660* O   6 s( 31.68%)p 2.15( 68.25%)d 0.00(  0.07%)
                                           -0.0000  0.5628 -0.0001  0.4150  0.0040
                                           -0.6093 -0.0054 -0.3729  0.0035 -0.0135
                                           -0.0149  0.0159 -0.0030  0.0042
                ( 67.96%)  -0.8244* C  51 s( 18.35%)p 4.44( 81.39%)d 0.01(  0.26%)
                                            0.0000  0.4274  0.0279 -0.4459 -0.0032
                                            0.6643  0.0120  0.4161  0.0228 -0.0354
                                           -0.0183  0.0270 -0.0140 -0.0110
   496. (0.00460) BD*( 1) O   6 - C  67  
                ( 31.85%)   0.5644* O   6 s( 27.55%)p 2.63( 72.38%)d 0.00(  0.07%)
                                           -0.0001 -0.5247 -0.0119  0.1508  0.0119
                                           -0.6800 -0.0202  0.4879 -0.0085  0.0011
                                           -0.0011  0.0223  0.0091 -0.0104
                ( 68.15%)  -0.8255* C  67 s( 19.77%)p 4.05( 79.99%)d 0.01(  0.24%)
                                           -0.0002 -0.4445  0.0095 -0.1484 -0.0090
                                            0.6985 -0.0005 -0.5371  0.0390  0.0121
                                           -0.0090  0.0394  0.0252  0.0000
   497. (0.01019) BD*( 1) O   7 - H   8  
                ( 28.23%)   0.5313* O   7 s( 29.92%)p 2.34( 69.96%)d 0.00(  0.12%)
                                           -0.0001 -0.5464 -0.0266 -0.6269 -0.0374
                                            0.2519  0.0331  0.4889  0.0408  0.0053
                                            0.0256 -0.0023 -0.0220  0.0043
                ( 71.77%)  -0.8472* H   8 s(100.00%)
                                           -1.0000  0.0061
   498. (0.03667) BD*( 1) O   7 - C  28  
                ( 31.95%)   0.5653* O   7 s( 33.14%)p 2.02( 66.80%)d 0.00(  0.06%)
                                            0.0001 -0.5756  0.0088 -0.0918  0.0083
                                           -0.7101  0.0066 -0.3940  0.0011 -0.0158
                                           -0.0036 -0.0131  0.0103  0.0092
                ( 68.05%)  -0.8249* C  28 s( 17.45%)p 4.72( 82.28%)d 0.02(  0.27%)
                                            0.0002 -0.4171 -0.0227  0.1164  0.0263
                                            0.7821  0.0265  0.4426  0.0167 -0.0091
                                           -0.0063 -0.0367  0.0343  0.0089
   499. (0.02693) BD*( 1) O   9 - C  34  
                ( 32.03%)   0.5660* O   9 s( 32.24%)p 2.10( 67.69%)d 0.00(  0.06%)
                                            0.0000 -0.5678  0.0012 -0.0499  0.0023
                                           -0.5134 -0.0049 -0.6409 -0.0007 -0.0013
                                           -0.0049 -0.0169  0.0047 -0.0177
                ( 67.97%)  -0.8244* C  34 s( 18.42%)p 4.41( 81.33%)d 0.01(  0.25%)
                                            0.0000 -0.4279 -0.0336  0.1009 -0.0057
                                            0.5933  0.0063  0.6708  0.0336 -0.0024
                                           -0.0049 -0.0432  0.0195 -0.0140
   500. (0.00653) BD*( 1) O   9 - C  59  
                ( 31.18%)   0.5584* O   9 s( 27.36%)p 2.65( 72.57%)d 0.00(  0.06%)
                                            0.0001  0.5230  0.0107  0.2092  0.0004
                                           -0.8081 -0.0156  0.1684 -0.0168 -0.0099
                                            0.0057 -0.0170 -0.0141 -0.0048
                ( 68.82%)  -0.8296* C  59 s( 19.18%)p 4.20( 80.57%)d 0.01(  0.24%)
                                            0.0002  0.4379 -0.0095 -0.2274  0.0083
                                            0.8497 -0.0125 -0.1749  0.0347 -0.0206
                                            0.0036 -0.0132 -0.0355 -0.0231
   501. (0.02950) BD*( 1) O  10 - C  46  
                ( 32.03%)   0.5660* O  10 s( 31.22%)p 2.20( 68.71%)d 0.00(  0.07%)
                                            0.0000 -0.5587 -0.0003 -0.8075 -0.0039
                                           -0.0876  0.0056  0.1652  0.0041 -0.0141
                                            0.0032 -0.0004 -0.0175  0.0134
                ( 67.97%)  -0.8244* C  46 s( 19.06%)p 4.23( 80.68%)d 0.01(  0.26%)
                                           -0.0000 -0.4354 -0.0323  0.8789  0.0193
                                            0.0661  0.0220 -0.1706 -0.0009 -0.0068
                                            0.0194  0.0003 -0.0418  0.0204
   502. (0.00585) BD*( 1) O  10 - C  63  
                ( 32.39%)   0.5691* O  10 s( 26.78%)p 2.73( 73.15%)d 0.00(  0.07%)
                                           -0.0000 -0.5174 -0.0112  0.3309  0.0236
                                           -0.6352  0.0006 -0.4668 -0.0072  0.0043
                                            0.0030 -0.0207  0.0159  0.0023
                ( 67.61%)  -0.8223* C  63 s( 19.89%)p 4.02( 79.88%)d 0.01(  0.23%)
                                           -0.0002 -0.4458  0.0107 -0.3240 -0.0234
                                            0.6721 -0.0311  0.4904 -0.0111  0.0241
                                            0.0180 -0.0339  0.0164  0.0020
   503. (0.02915) BD*( 1) O  11 - C  21  
                ( 32.39%)   0.5691* O  11 s( 32.02%)p 2.12( 67.91%)d 0.00(  0.07%)
                                           -0.0000 -0.5659 -0.0003 -0.6140  0.0009
                                           -0.5155 -0.0054 -0.1906 -0.0061 -0.0215
                                            0.0007 -0.0007 -0.0095  0.0122
                ( 67.61%)  -0.8223* C  21 s( 19.90%)p 4.01( 79.85%)d 0.01(  0.26%)
                                           -0.0000 -0.4442 -0.0412  0.6483  0.0307
                                            0.5815 -0.0016  0.1975 -0.0035 -0.0412
                                           -0.0169 -0.0124 -0.0059  0.0194
   504. (0.00608) BD*( 1) O  11 - C  55  
                ( 32.11%)   0.5666* O  11 s( 26.82%)p 2.73( 73.10%)d 0.00(  0.07%)
                                            0.0001  0.5178  0.0092  0.0692 -0.0171
                                           -0.3658 -0.0170 -0.7693 -0.0079 -0.0037
                                           -0.0139  0.0112  0.0013  0.0196
                ( 67.89%)  -0.8240* C  55 s( 19.82%)p 4.03( 79.94%)d 0.01(  0.24%)
                                            0.0002  0.4451 -0.0100 -0.0925  0.0337
                                            0.3684  0.0088  0.8083 -0.0239 -0.0028
                                           -0.0061  0.0326 -0.0074  0.0348
   505. (0.05291) BD*( 1) O  12 - C  23  
                ( 32.44%)   0.5695* O  12 s( 40.09%)p 1.49( 59.82%)d 0.00(  0.09%)
                                           -0.0000  0.6329  0.0171 -0.7077 -0.0188
                                           -0.1227  0.0038 -0.2863 -0.0068 -0.0021
                                            0.0200 -0.0004  0.0208 -0.0066
                ( 67.56%)  -0.8220* C  23 s( 27.68%)p 2.60( 72.06%)d 0.01(  0.27%)
                                           -0.0002  0.5232 -0.0553  0.4962  0.0392
                                           -0.5470  0.0019  0.4139  0.0471 -0.0342
                                            0.0300 -0.0222  0.0085 -0.0059
   506. (0.20178) BD*( 2) O  12 - C  23  
                ( 29.77%)   0.5456* O  12 s(  5.71%)p16.50( 94.16%)d 0.02(  0.13%)
                                            0.0000 -0.2388 -0.0067 -0.1294  0.0035
                                           -0.9416 -0.0098  0.1953  0.0036  0.0267
                                           -0.0028  0.0195  0.0148 -0.0004
                ( 70.23%)  -0.8380* C  23 s(  3.78%)p25.31( 95.77%)d 0.12(  0.45%)
                                            0.0001 -0.1928  0.0256 -0.5899  0.0013
                                           -0.7763  0.0383 -0.0712 -0.0221 -0.0352
                                           -0.0186 -0.0251 -0.0471  0.0063
   507. (0.02975) BD*( 1) N  13 - C  18  
                ( 35.94%)   0.5995* N  13 s( 31.27%)p 2.20( 68.70%)d 0.00(  0.03%)
                                           -0.0001 -0.5592 -0.0020  0.2455 -0.0085
                                            0.0868  0.0011 -0.7868  0.0039 -0.0029
                                            0.0032  0.0025  0.0019 -0.0151
                ( 64.06%)  -0.8004* C  18 s( 21.71%)p 3.60( 78.17%)d 0.01(  0.12%)
                                           -0.0002 -0.4660 -0.0005 -0.2717  0.0115
                                           -0.0584 -0.0070  0.8391  0.0148 -0.0026
                                            0.0140  0.0051 -0.0005 -0.0311
   508. (0.05826) BD*( 1) N  13 - C  27  
                ( 37.58%)   0.6131* N  13 s( 32.77%)p 2.05( 67.20%)d 0.00(  0.04%)
                                            0.0000 -0.5724  0.0056  0.0942 -0.0049
                                            0.6374 -0.0039  0.5066  0.0120 -0.0012
                                            0.0032 -0.0150  0.0107 -0.0023
                ( 62.42%)  -0.7900* C  27 s( 22.46%)p 3.45( 77.40%)d 0.01(  0.14%)
                                            0.0001 -0.4738 -0.0127 -0.0768  0.0068
                                           -0.6640 -0.0030 -0.5713 -0.0266 -0.0052
                                           -0.0049 -0.0316  0.0177 -0.0048
   509. (0.03290) BD*( 1) N  13 - C  31  
                ( 37.90%)   0.6157* N  13 s( 34.40%)p 1.91( 65.56%)d 0.00(  0.04%)
                                           -0.0000 -0.5865 -0.0079 -0.4984  0.0049
                                           -0.6075  0.0145  0.1943  0.0100 -0.0175
                                            0.0066  0.0031 -0.0005  0.0062
                ( 62.10%)  -0.7880* C  31 s( 25.73%)p 2.88( 74.14%)d 0.00(  0.13%)
                                           -0.0000 -0.5070 -0.0177  0.4719  0.0246
                                            0.6879  0.0115 -0.2109 -0.0192 -0.0284
                                            0.0102  0.0092  0.0085  0.0148
   510. (0.01099) BD*( 1) C  14 - H  15  
                ( 38.90%)   0.6237* C  14 s( 24.34%)p 3.11( 75.61%)d 0.00(  0.06%)
                                            0.0001 -0.4933 -0.0070  0.6405  0.0083
                                            0.4410  0.0174  0.3883 -0.0127 -0.0165
                                           -0.0138 -0.0079 -0.0048  0.0044
                ( 61.10%)  -0.7817* H  15 s(100.00%)
                                           -1.0000  0.0023
   511. (0.01315) BD*( 1) C  14 - H  16  
                ( 40.65%)   0.6375* C  14 s( 23.56%)p 3.24( 76.37%)d 0.00(  0.07%)
                                            0.0002 -0.4854 -0.0045 -0.1665  0.0207
                                            0.3765  0.0144 -0.7704 -0.0032  0.0016
                                           -0.0084  0.0185  0.0038 -0.0167
                ( 59.35%)  -0.7704* H  16 s(100.00%)
                                           -1.0000  0.0018
   512. (0.02957) BD*( 1) C  14 - C  28  
                ( 51.37%)   0.7167* C  14 s( 25.83%)p 2.87( 74.14%)d 0.00(  0.03%)
                                            0.0004  0.5081 -0.0085  0.7080 -0.0164
                                           -0.0291 -0.0273 -0.4881  0.0046 -0.0020
                                           -0.0127  0.0014  0.0110 -0.0005
                ( 48.63%)  -0.6973* C  28 s( 26.89%)p 2.72( 73.06%)d 0.00(  0.04%)
                                           -0.0000  0.5186 -0.0010 -0.6885  0.0000
                                            0.0990 -0.0291  0.4958 -0.0145 -0.0026
                                           -0.0167  0.0006  0.0124 -0.0000
   513. (0.02429) BD*( 1) C  14 - C  46  
                ( 49.60%)   0.7043* C  14 s( 26.00%)p 2.85( 73.97%)d 0.00(  0.03%)
                                           -0.0002 -0.5099  0.0019  0.2448  0.0186
                                           -0.8138  0.0154 -0.1287 -0.0219  0.0088
                                            0.0005 -0.0056  0.0112  0.0065
                ( 50.40%)  -0.7099* C  46 s( 26.57%)p 2.76( 73.39%)d 0.00(  0.04%)
                                           -0.0000 -0.5154 -0.0032 -0.2814  0.0276
                                            0.7895 -0.0068  0.1718 -0.0328  0.0117
                                            0.0000 -0.0057  0.0125  0.0085
   514. (0.03685) BD*( 1) C  17 - C  29  
                ( 48.49%)   0.6963* C  17 s( 26.10%)p 2.83( 73.86%)d 0.00(  0.04%)
                                           -0.0001 -0.5109 -0.0069  0.8047 -0.0086
                                           -0.0154 -0.0094  0.3009  0.0085  0.0003
                                           -0.0097  0.0004 -0.0151  0.0070
                ( 51.51%)  -0.7177* C  29 s( 27.58%)p 2.62( 72.39%)d 0.00(  0.03%)
                                           -0.0005 -0.5251 -0.0068 -0.7567  0.0135
                                            0.0899 -0.0033 -0.3777  0.0179  0.0007
                                           -0.0097  0.0022 -0.0147  0.0056
   515. (0.04070) BD*( 1) C  17 - C  31  
                ( 49.66%)   0.7047* C  17 s( 23.77%)p 3.20( 76.18%)d 0.00(  0.05%)
                                           -0.0001 -0.4875  0.0006  0.0160 -0.0005
                                            0.1164 -0.0203 -0.8645 -0.0140  0.0009
                                           -0.0019  0.0085  0.0014 -0.0212
                ( 50.34%)  -0.7095* C  31 s( 30.29%)p 2.30( 69.67%)d 0.00(  0.04%)
                                           -0.0002 -0.5496  0.0295 -0.0526  0.0127
                                           -0.1165 -0.0200  0.8238 -0.0348  0.0000
                                            0.0001  0.0043  0.0034 -0.0192
   516. (0.03489) BD*( 1) C  17 - C  44  
                ( 49.58%)   0.7042* C  17 s( 24.48%)p 3.08( 75.47%)d 0.00(  0.04%)
                                           -0.0001 -0.4947  0.0088 -0.4359  0.0077
                                            0.6595 -0.0097  0.3593  0.0230  0.0148
                                            0.0063 -0.0089  0.0063  0.0069
                ( 50.42%)  -0.7100* C  44 s( 25.42%)p 2.93( 74.54%)d 0.00(  0.03%)
                                           -0.0002 -0.5040  0.0137  0.4424 -0.0011
                                           -0.6700  0.0030 -0.3157  0.0333  0.0132
                                            0.0057 -0.0090  0.0062  0.0045
   517. (0.04050) BD*( 1) C  17 - C  51  
                ( 47.82%)   0.6915* C  17 s( 25.60%)p 2.90( 74.36%)d 0.00(  0.04%)
                                           -0.0002 -0.5060 -0.0057 -0.4017  0.0124
                                           -0.7419 -0.0002  0.1777  0.0041 -0.0147
                                            0.0029  0.0058  0.0092  0.0091
                ( 52.18%)  -0.7223* C  51 s( 28.30%)p 2.53( 71.67%)d 0.00(  0.04%)
                                           -0.0003 -0.5319  0.0039  0.3447 -0.0003
                                            0.7305 -0.0279 -0.2515  0.0110 -0.0136
                                            0.0029  0.0064  0.0100  0.0062
   518. (0.01271) BD*( 1) C  18 - H  19  
                ( 41.24%)   0.6422* C  18 s( 25.59%)p 2.90( 74.33%)d 0.00(  0.08%)
                                           -0.0001  0.5059  0.0015 -0.7248 -0.0047
                                           -0.4665  0.0098  0.0132  0.0123  0.0193
                                           -0.0013  0.0017  0.0116 -0.0159
                ( 58.76%)  -0.7666* H  19 s(100.00%)
                                            1.0000 -0.0015
   519. (0.01312) BD*( 1) C  18 - H  20  
                ( 41.48%)   0.6440* C  18 s( 25.39%)p 2.94( 74.53%)d 0.00(  0.08%)
                                            0.0001 -0.5039 -0.0006  0.1578  0.0162
                                           -0.7996  0.0036 -0.2839 -0.0089  0.0089
                                            0.0045 -0.0147  0.0182  0.0125
                ( 58.52%)  -0.7650* H  20 s(100.00%)
                                           -1.0000  0.0014
   520. (0.02185) BD*( 1) C  18 - C  71  
                ( 49.23%)   0.7016* C  18 s( 27.21%)p 2.67( 72.76%)d 0.00(  0.03%)
                                           -0.0002 -0.5216  0.0007 -0.6123  0.0211
                                            0.3722 -0.0064 -0.4620 -0.0125  0.0062
                                           -0.0128  0.0071 -0.0025 -0.0008
                ( 50.77%)  -0.7126* C  71 s( 25.22%)p 2.96( 74.76%)d 0.00(  0.02%)
                                           -0.0004 -0.5022 -0.0040  0.5759  0.0102
                                           -0.3714 -0.0076  0.5268  0.0143  0.0070
                                           -0.0094  0.0065 -0.0028 -0.0007
   521. (0.02271) BD*( 1) C  21 - H  22  
                ( 41.77%)   0.6463* C  21 s( 26.65%)p 2.75( 73.26%)d 0.00(  0.09%)
                                           -0.0002  0.5162  0.0054  0.0618 -0.0188
                                            0.5480  0.0072 -0.6541 -0.0113  0.0033
                                           -0.0050 -0.0252 -0.0119  0.0098
                ( 58.23%)  -0.7631* H  22 s(100.00%)
                                            1.0000 -0.0052
   522. (0.03027) BD*( 1) C  21 - C  42  
                ( 50.00%)   0.7071* C  21 s( 26.45%)p 2.78( 73.51%)d 0.00(  0.04%)
                                           -0.0000 -0.5143  0.0061  0.2260  0.0379
                                           -0.4003 -0.0040 -0.7215  0.0424  0.0043
                                            0.0052 -0.0133  0.0053 -0.0116
                ( 50.00%)  -0.7071* C  42 s( 24.59%)p 3.07( 75.38%)d 0.00(  0.04%)
                                           -0.0002 -0.4958  0.0090 -0.0860  0.0411
                                            0.4495 -0.0251  0.7361  0.0116  0.0029
                                            0.0036 -0.0137  0.0031 -0.0125
   523. (0.04392) BD*( 1) C  21 - C  53  
                ( 51.99%)   0.7211* C  21 s( 26.81%)p 2.73( 73.15%)d 0.00(  0.04%)
                                            0.0002  0.5173 -0.0220  0.7215 -0.0029
                                           -0.4463  0.0014  0.1027 -0.0345 -0.0130
                                            0.0041 -0.0028  0.0122 -0.0075
                ( 48.01%)  -0.6929* C  53 s( 23.12%)p 3.32( 76.84%)d 0.00(  0.04%)
                                            0.0001  0.4808 -0.0082 -0.8027  0.0202
                                            0.2952 -0.0195 -0.1865 -0.0362 -0.0117
                                            0.0075 -0.0027  0.0104 -0.0079
   524. (0.07487) BD*( 1) C  23 - C  33  
                ( 52.37%)   0.7237* C  23 s( 41.13%)p 1.43( 58.82%)d 0.00(  0.05%)
                                           -0.0003 -0.6398 -0.0443  0.0734 -0.0220
                                            0.0327  0.0072  0.7622 -0.0176 -0.0023
                                           -0.0063  0.0003  0.0003 -0.0209
                ( 47.63%)  -0.6901* C  33 s( 23.07%)p 3.33( 76.87%)d 0.00(  0.06%)
                                           -0.0000 -0.4803  0.0070 -0.0745 -0.0151
                                            0.0109  0.0043 -0.8733 -0.0056 -0.0007
                                           -0.0019 -0.0005  0.0002 -0.0245
   525. (0.01390) BD*( 1) C  24 - H  25  
                ( 40.77%)   0.6385* C  24 s( 24.31%)p 3.11( 75.62%)d 0.00(  0.07%)
                                            0.0001 -0.4931 -0.0008 -0.1440 -0.0137
                                            0.0055 -0.0263 -0.8570 -0.0083 -0.0012
                                           -0.0074  0.0009  0.0013 -0.0250
                ( 59.23%)  -0.7696* H  25 s(100.00%)
                                           -1.0000  0.0023
   526. (0.01201) BD*( 1) C  24 - H  26  
                ( 40.54%)   0.6367* C  24 s( 25.16%)p 2.97( 74.77%)d 0.00(  0.07%)
                                            0.0001 -0.5014 -0.0149 -0.2996 -0.0109
                                           -0.7388 -0.0057  0.3344 -0.0133 -0.0143
                                            0.0054  0.0140  0.0142  0.0058
                ( 59.46%)  -0.7711* H  26 s(100.00%)
                                           -1.0000  0.0011
   527. (0.01641) BD*( 1) C  24 - C  39  
                ( 50.26%)   0.7089* C  24 s( 24.53%)p 3.08( 75.45%)d 0.00(  0.03%)
                                            0.0002  0.4951 -0.0110  0.4186  0.0229
                                           -0.6692  0.0298 -0.3606 -0.0018 -0.0096
                                           -0.0056  0.0093 -0.0066 -0.0029
                ( 49.74%)  -0.7053* C  39 s( 24.85%)p 3.02( 75.12%)d 0.00(  0.03%)
                                            0.0002  0.4984 -0.0091 -0.4033  0.0363
                                            0.6732  0.0083  0.3657 -0.0155 -0.0112
                                           -0.0045  0.0097 -0.0053 -0.0037
   528. (0.03063) BD*( 1) C  24 - C  51  
                ( 50.47%)   0.7104* C  24 s( 25.72%)p 2.89( 74.26%)d 0.00(  0.03%)
                                            0.0003  0.5071 -0.0060 -0.8447  0.0045
                                           -0.0703  0.0333 -0.1513  0.0065  0.0033
                                            0.0050 -0.0010  0.0139 -0.0075
                ( 49.53%)  -0.7038* C  51 s( 28.24%)p 2.54( 71.72%)d 0.00(  0.04%)
                                            0.0001  0.5314  0.0036  0.8164 -0.0143
                                            0.0750  0.0279  0.2098 -0.0088  0.0042
                                            0.0050 -0.0010  0.0176 -0.0075
   529. (0.06484) BD*( 1) C  27 - C  28  
                ( 49.46%)   0.7033* C  27 s( 29.90%)p 2.34( 70.06%)d 0.00(  0.04%)
                                            0.0003  0.5466 -0.0133 -0.7100  0.0051
                                            0.0685 -0.0172 -0.4374  0.0121 -0.0013
                                            0.0168  0.0002  0.0122 -0.0017
                ( 50.54%)  -0.7109* C  28 s( 27.13%)p 2.68( 72.82%)d 0.00(  0.05%)
                                            0.0004  0.5208 -0.0016  0.7119 -0.0165
                                           -0.0894 -0.0096  0.4615  0.0103 -0.0043
                                            0.0170 -0.0027  0.0142 -0.0027
   530. (0.05803) BD*( 1) C  27 - C  34  
                ( 49.81%)   0.7058* C  27 s( 27.88%)p 2.59( 72.07%)d 0.00(  0.05%)
                                           -0.0000 -0.5280  0.0065 -0.6982  0.0029
                                            0.0458  0.0326  0.4789 -0.0276  0.0008
                                            0.0184 -0.0011 -0.0126  0.0013
                ( 50.19%)  -0.7084* C  34 s( 28.75%)p 2.48( 71.21%)d 0.00(  0.04%)
                                           -0.0003 -0.5361  0.0026  0.7354 -0.0244
                                           -0.0479  0.0248 -0.4096 -0.0109  0.0020
                                            0.0160 -0.0007 -0.0123 -0.0004
   531. (0.04529) BD*( 1) C  28 - C  53  
                ( 50.15%)   0.7082* C  28 s( 28.33%)p 2.53( 71.62%)d 0.00(  0.05%)
                                            0.0001  0.5322 -0.0054  0.0669 -0.0052
                                            0.6062 -0.0188 -0.5863 -0.0146  0.0030
                                           -0.0040 -0.0181 -0.0090  0.0044
                ( 49.85%)  -0.7060* C  53 s( 26.73%)p 2.74( 73.24%)d 0.00(  0.04%)
                                            0.0002  0.5170 -0.0014 -0.0504  0.0008
                                           -0.6004 -0.0244  0.6067 -0.0280  0.0013
                                           -0.0029 -0.0160 -0.0090  0.0040
   532. (0.01572) BD*( 1) C  29 - H  30  
                ( 39.97%)   0.6322* C  29 s( 22.49%)p 3.44( 77.42%)d 0.00(  0.08%)
                                            0.0002 -0.4742 -0.0059 -0.1002  0.0003
                                           -0.4362 -0.0107  0.7571  0.0234 -0.0028
                                            0.0037  0.0212  0.0055 -0.0182
                ( 60.03%)  -0.7748* H  30 s(100.00%)
                                           -1.0000  0.0024
   533. (0.02388) BD*( 1) C  29 - C  36  
                ( 48.43%)   0.6959* C  29 s( 24.12%)p 3.14( 75.84%)d 0.00(  0.04%)
                                           -0.0001 -0.4911  0.0045  0.5371 -0.0126
                                           -0.4640 -0.0194 -0.5040  0.0078  0.0136
                                            0.0102 -0.0076 -0.0012  0.0034
                ( 51.57%)  -0.7181* C  36 s( 24.37%)p 3.10( 75.60%)d 0.00(  0.03%)
                                           -0.0003 -0.4935  0.0131 -0.6070 -0.0002
                                            0.4467 -0.0227  0.4330 -0.0037  0.0119
                                            0.0094 -0.0065 -0.0022  0.0015
   534. (0.02727) BD*( 1) C  29 - C  53  
                ( 50.16%)   0.7082* C  29 s( 25.63%)p 2.90( 74.33%)d 0.00(  0.04%)
                                            0.0003  0.5063 -0.0068 -0.3571  0.0235
                                           -0.7652  0.0118 -0.1705 -0.0216  0.0132
                                            0.0045  0.0079 -0.0085 -0.0061
                ( 49.84%)  -0.7060* C  53 s( 24.88%)p 3.02( 75.09%)d 0.00(  0.03%)
                                            0.0000  0.4987 -0.0085  0.4819  0.0090
                                            0.6659 -0.0037  0.2725 -0.0316  0.0128
                                            0.0037  0.0075 -0.0063 -0.0071
   535. (0.01994) BD*( 1) C  31 - H  32  
                ( 40.22%)   0.6342* C  31 s( 27.77%)p 2.60( 72.15%)d 0.00(  0.09%)
                                            0.0004 -0.5268 -0.0133  0.2445 -0.0137
                                           -0.6883 -0.0064 -0.4330 -0.0120  0.0150
                                            0.0100 -0.0179  0.0142  0.0032
                ( 59.78%)  -0.7732* H  32 s(100.00%)
                                           -1.0000  0.0044
   536. (0.03012) BD*( 1) C  33 - C  39  
                ( 47.44%)   0.6888* C  33 s( 25.14%)p 2.98( 74.82%)d 0.00(  0.04%)
                                            0.0000 -0.5014 -0.0031 -0.3142 -0.0150
                                           -0.7503  0.0135  0.2932  0.0133 -0.0119
                                            0.0026  0.0064  0.0109  0.0080
                ( 52.56%)  -0.7250* C  39 s( 25.84%)p 2.87( 74.13%)d 0.00(  0.03%)
                                           -0.0007 -0.5082  0.0090  0.3352 -0.0199
                                            0.7370 -0.0013 -0.2919  0.0129 -0.0101
                                            0.0024  0.0090  0.0083  0.0052
   537. (0.03472) BD*( 1) C  33 - C  44  
                ( 49.82%)   0.7058* C  33 s( 26.31%)p 2.80( 73.65%)d 0.00(  0.04%)
                                           -0.0001 -0.5130  0.0035  0.8272 -0.0093
                                            0.0799  0.0091  0.2123  0.0233 -0.0034
                                           -0.0053 -0.0005 -0.0166  0.0086
                ( 50.18%)  -0.7084* C  44 s( 25.22%)p 2.96( 74.74%)d 0.00(  0.04%)
                                           -0.0002 -0.5022  0.0055 -0.8359  0.0067
                                           -0.0765  0.0025 -0.2035  0.0363 -0.0029
                                           -0.0078 -0.0013 -0.0161  0.0069
   538. (0.03891) BD*( 1) C  33 - C  48  
                ( 46.70%)   0.6834* C  33 s( 25.41%)p 2.93( 74.55%)d 0.00(  0.04%)
                                           -0.0001 -0.5039 -0.0120 -0.4589 -0.0050
                                            0.6555 -0.0093  0.3242  0.0035  0.0152
                                            0.0065 -0.0077  0.0046  0.0066
                ( 53.30%)  -0.7301* C  48 s( 28.41%)p 2.52( 71.56%)d 0.00(  0.03%)
                                           -0.0006 -0.5328  0.0122  0.4021 -0.0076
                                           -0.6533  0.0182 -0.3555  0.0165  0.0130
                                            0.0072 -0.0081  0.0042  0.0024
   539. (0.01912) BD*( 1) C  34 - H  35  
                ( 41.04%)   0.6406* C  34 s( 25.45%)p 2.93( 74.47%)d 0.00(  0.08%)
                                            0.0002 -0.5045  0.0053 -0.6278 -0.0041
                                            0.3126  0.0145 -0.5025 -0.0095  0.0111
                                           -0.0223  0.0103 -0.0097 -0.0001
                ( 58.96%)  -0.7678* H  35 s(100.00%)
                                           -1.0000  0.0038
   540. (0.03294) BD*( 1) C  34 - C  44  
                ( 50.46%)   0.7103* C  34 s( 27.27%)p 2.67( 72.69%)d 0.00(  0.04%)
                                           -0.0001  0.5222 -0.0038  0.2320 -0.0004
                                            0.7388 -0.0332 -0.3548 -0.0172  0.0100
                                           -0.0026 -0.0124 -0.0098 -0.0058
                ( 49.54%)  -0.7039* C  44 s( 24.08%)p 3.15( 75.88%)d 0.00(  0.04%)
                                            0.0002  0.4907 -0.0003 -0.3117  0.0032
                                           -0.7374 -0.0090  0.3412 -0.0359  0.0115
                                           -0.0046 -0.0117 -0.0105 -0.0044
   541. (0.01166) BD*( 1) C  36 - H  37  
                ( 40.96%)   0.6400* C  36 s( 24.98%)p 3.00( 74.95%)d 0.00(  0.06%)
                                            0.0000 -0.4998 -0.0059 -0.2110  0.0011
                                           -0.0268 -0.0264 -0.8387 -0.0108 -0.0007
                                           -0.0108 -0.0011  0.0007 -0.0228
                ( 59.04%)  -0.7684* H  37 s(100.00%)
                                           -1.0000  0.0013
   542. (0.01081) BD*( 1) C  36 - H  38  
                ( 40.57%)   0.6370* C  36 s( 25.44%)p 2.93( 74.49%)d 0.00(  0.07%)
                                            0.0001 -0.5041 -0.0153  0.0449 -0.0007
                                           -0.8019 -0.0169  0.3154 -0.0129  0.0021
                                           -0.0022  0.0141  0.0208  0.0061
                ( 59.43%)  -0.7709* H  38 s(100.00%)
                                           -1.0000  0.0006
   543. (0.01976) BD*( 1) C  36 - C  42  
                ( 50.49%)   0.7105* C  36 s( 24.96%)p 3.01( 75.01%)d 0.00(  0.03%)
                                            0.0004  0.4994 -0.0131 -0.7645 -0.0009
                                           -0.3942  0.0362 -0.0937  0.0123  0.0125
                                            0.0039  0.0009  0.0087 -0.0074
                ( 49.51%)  -0.7036* C  42 s( 23.46%)p 3.26( 76.50%)d 0.00(  0.04%)
                                            0.0000  0.4843 -0.0096  0.7404 -0.0265
                                            0.4398  0.0337  0.1465  0.0062  0.0130
                                            0.0024  0.0016  0.0089 -0.0102
   544. (0.01188) BD*( 1) C  39 - H  40  
                ( 40.01%)   0.6325* C  39 s( 24.80%)p 3.03( 75.14%)d 0.00(  0.07%)
                                            0.0001 -0.4978 -0.0117 -0.8450 -0.0102
                                           -0.0341 -0.0101 -0.1891  0.0165 -0.0019
                                           -0.0084  0.0001 -0.0224  0.0094
                ( 59.99%)  -0.7745* H  40 s(100.00%)
                                           -1.0000  0.0029
   545. (0.01333) BD*( 1) C  39 - H  41  
                ( 40.71%)   0.6380* C  39 s( 24.23%)p 3.12( 75.70%)d 0.00(  0.07%)
                                           -0.0002  0.4923  0.0038 -0.0992  0.0217
                                            0.0434  0.0094 -0.8628 -0.0146 -0.0001
                                            0.0049 -0.0016  0.0020  0.0259
                ( 59.29%)  -0.7700* H  41 s(100.00%)
                                            1.0000 -0.0019
   546. (0.01519) BD*( 1) C  42 - H  43  
                ( 40.13%)   0.6335* C  42 s( 25.85%)p 2.87( 74.08%)d 0.00(  0.07%)
                                            0.0001 -0.5079 -0.0217  0.6498  0.0093
                                           -0.5592 -0.0088  0.0749  0.0053  0.0224
                                           -0.0040  0.0030 -0.0032  0.0126
                ( 59.87%)  -0.7738* H  43 s(100.00%)
                                           -1.0000  0.0022
   547. (0.04103) BD*( 1) C  42 - C  46  
                ( 48.96%)   0.6997* C  42 s( 25.66%)p 2.90( 74.30%)d 0.00(  0.03%)
                                           -0.0002 -0.5066  0.0036  0.1431  0.0331
                                            0.5390 -0.0232 -0.6561 -0.0028 -0.0020
                                            0.0044  0.0154  0.0062 -0.0062
                ( 51.04%)  -0.7144* C  46 s( 27.96%)p 2.58( 72.00%)d 0.00(  0.04%)
                                           -0.0003 -0.5287  0.0096 -0.0936  0.0116
                                           -0.5234 -0.0068  0.6609 -0.0195 -0.0041
                                            0.0041  0.0151  0.0075 -0.0074
   548. (0.01675) BD*( 1) C  44 - H  45  
                ( 38.87%)   0.6235* C  44 s( 24.90%)p 3.01( 75.04%)d 0.00(  0.07%)
                                           -0.0002  0.4987  0.0176 -0.0882 -0.0013
                                           -0.0283 -0.0050 -0.8609 -0.0231 -0.0001
                                            0.0049  0.0011  0.0002  0.0253
                ( 61.13%)  -0.7819* H  45 s(100.00%)
                                            1.0000 -0.0036
   549. (0.02247) BD*( 1) C  46 - H  47  
                ( 42.20%)   0.6496* C  46 s( 26.32%)p 2.80( 73.59%)d 0.00(  0.09%)
                                            0.0001 -0.5130  0.0077 -0.3675 -0.0045
                                           -0.3118  0.0055 -0.7095 -0.0158 -0.0078
                                           -0.0191 -0.0154 -0.0011 -0.0145
                ( 57.80%)  -0.7603* H  47 s(100.00%)
                                           -1.0000  0.0040
   550. (0.01845) BD*( 1) C  48 - H  49  
                ( 42.58%)   0.6526* C  48 s( 25.68%)p 2.89( 74.24%)d 0.00(  0.09%)
                                            0.0001 -0.5067  0.0062  0.2496 -0.0159
                                            0.7517  0.0143 -0.3382  0.0152 -0.0164
                                            0.0060  0.0146  0.0176  0.0058
                ( 57.42%)  -0.7577* H  49 s(100.00%)
                                           -1.0000  0.0013
   551. (0.01388) BD*( 1) C  48 - H  50  
                ( 41.67%)   0.6455* C  48 s( 26.01%)p 2.84( 73.91%)d 0.00(  0.08%)
                                           -0.0001  0.5100  0.0029 -0.0935  0.0155
                                           -0.0091 -0.0166 -0.8543 -0.0027  0.0015
                                            0.0078  0.0015 -0.0019  0.0271
                ( 58.33%)  -0.7637* H  50 s(100.00%)
                                            1.0000 -0.0016
   552. (0.02037) BD*( 1) C  51 - H  52  
                ( 41.64%)   0.6453* C  51 s( 25.06%)p 2.99( 74.85%)d 0.00(  0.09%)
                                           -0.0002  0.5004 -0.0107 -0.1200  0.0082
                                            0.1297  0.0043 -0.8467 -0.0163 -0.0005
                                            0.0068 -0.0077 -0.0001  0.0283
                ( 58.36%)  -0.7639* H  52 s(100.00%)
                                            1.0000 -0.0042
   553. (0.01650) BD*( 1) C  53 - H  54  
                ( 39.62%)   0.6294* C  53 s( 24.88%)p 3.02( 75.05%)d 0.00(  0.07%)
                                            0.0003 -0.4985 -0.0186 -0.3462 -0.0024
                                            0.3289  0.0028  0.7224  0.0232  0.0071
                                            0.0151 -0.0148 -0.0009 -0.0148
                ( 60.38%)  -0.7771* H  54 s(100.00%)
                                           -1.0000  0.0022
   554. (0.00839) BD*( 1) C  55 - H  56  
                ( 42.39%)   0.6511* C  55 s( 26.93%)p 2.71( 73.00%)d 0.00(  0.07%)
                                            0.0000 -0.5187  0.0151  0.6615  0.0077
                                            0.5270  0.0077  0.1204  0.0043 -0.0205
                                           -0.0085 -0.0034 -0.0035  0.0139
                ( 57.61%)  -0.7590* H  56 s(100.00%)
                                           -1.0000 -0.0001
   555. (0.01428) BD*( 1) C  55 - H  57  
                ( 43.01%)   0.6558* C  55 s( 26.78%)p 2.73( 73.14%)d 0.00(  0.07%)
                                           -0.0001 -0.5174 -0.0108 -0.7430 -0.0091
                                            0.4229 -0.0127  0.0064 -0.0129  0.0183
                                            0.0040 -0.0002 -0.0111  0.0164
                ( 56.99%)  -0.7549* H  57 s(100.00%)
                                           -1.0000  0.0026
   556. (0.01414) BD*( 1) C  55 - H  58  
                ( 43.18%)   0.6571* C  55 s( 26.46%)p 2.78( 73.46%)d 0.00(  0.08%)
                                           -0.0000 -0.5143 -0.0090  0.0008 -0.0080
                                           -0.6372 -0.0100  0.5729 -0.0144 -0.0018
                                           -0.0003  0.0256  0.0091 -0.0053
                ( 56.82%)  -0.7538* H  58 s(100.00%)
                                           -1.0000  0.0021
   557. (0.00900) BD*( 1) C  59 - H  60  
                ( 42.16%)   0.6493* C  59 s( 27.16%)p 2.68( 72.77%)d 0.00(  0.07%)
                                            0.0000 -0.5210  0.0118 -0.1445  0.0001
                                            0.3832  0.0041  0.7482  0.0065  0.0029
                                            0.0069 -0.0208  0.0017 -0.0148
                ( 57.84%)  -0.7605* H  60 s(100.00%)
                                           -1.0000  0.0003
   558. (0.01368) BD*( 1) C  59 - H  61  
                ( 42.87%)   0.6548* C  59 s( 26.76%)p 2.73( 73.17%)d 0.00(  0.07%)
                                           -0.0001 -0.5172 -0.0068  0.6575  0.0065
                                            0.3561 -0.0158 -0.4151 -0.0033 -0.0179
                                            0.0160  0.0093 -0.0088  0.0010
                ( 57.13%)  -0.7558* H  61 s(100.00%)
                                           -1.0000  0.0018
   559. (0.01149) BD*( 1) C  59 - H  62  
                ( 42.81%)   0.6543* C  59 s( 26.89%)p 2.72( 73.03%)d 0.00(  0.07%)
                                           -0.0001 -0.5185 -0.0096 -0.7028  0.0019
                                           -0.0217 -0.0209 -0.4852 -0.0046  0.0010
                                           -0.0202 -0.0004 -0.0180 -0.0020
                ( 57.19%)  -0.7562* H  62 s(100.00%)
                                           -1.0000  0.0013
   560. (0.00823) BD*( 1) C  63 - H  64  
                ( 42.44%)   0.6514* C  63 s( 26.93%)p 2.71( 72.99%)d 0.00(  0.07%)
                                           -0.0000  0.5188 -0.0143 -0.8247 -0.0114
                                           -0.1642  0.0006  0.1507  0.0035  0.0063
                                           -0.0081 -0.0046  0.0220 -0.0102
                ( 57.56%)  -0.7587* H  64 s(100.00%)
                                            1.0000  0.0000
   561. (0.01423) BD*( 1) C  63 - H  65  
                ( 43.20%)   0.6573* C  63 s( 26.60%)p 2.76( 73.32%)d 0.00(  0.08%)
                                           -0.0001 -0.5157 -0.0105 -0.0977 -0.0155
                                           -0.7193  0.0074  0.4538  0.0095 -0.0054
                                           -0.0000  0.0211  0.0156  0.0061
                ( 56.80%)  -0.7537* H  65 s(100.00%)
                                           -1.0000  0.0019
   562. (0.01385) BD*( 1) C  63 - H  66  
                ( 43.14%)   0.6568* C  63 s( 26.58%)p 2.76( 73.34%)d 0.00(  0.08%)
                                           -0.0001 -0.5155 -0.0091 -0.4510 -0.0144
                                           -0.0277  0.0071 -0.7272  0.0100 -0.0054
                                           -0.0196 -0.0019 -0.0070 -0.0171
                ( 56.86%)  -0.7541* H  66 s(100.00%)
                                           -1.0000  0.0021
   563. (0.01396) BD*( 1) C  67 - H  68  
                ( 43.09%)   0.6564* C  67 s( 26.65%)p 2.75( 73.28%)d 0.00(  0.08%)
                                            0.0001  0.5161  0.0111 -0.4769  0.0066
                                           -0.2771 -0.0201 -0.6543  0.0048  0.0058
                                            0.0188  0.0124  0.0079  0.0122
                ( 56.91%)  -0.7544* H  68 s(100.00%)
                                            1.0000 -0.0020
   564. (0.01355) BD*( 1) C  67 - H  69  
                ( 42.95%)   0.6553* C  67 s( 26.70%)p 2.74( 73.23%)d 0.00(  0.08%)
                                           -0.0001 -0.5166 -0.0076 -0.7614 -0.0086
                                           -0.2841  0.0169  0.2674 -0.0007 -0.0158
                                            0.0155  0.0024 -0.0140  0.0078
                ( 57.05%)  -0.7553* H  69 s(100.00%)
                                           -1.0000  0.0017
   565. (0.00814) BD*( 1) C  67 - H  70  
                ( 42.25%)   0.6500* C  67 s( 26.89%)p 2.72( 73.04%)d 0.00(  0.07%)
                                            0.0000 -0.5184  0.0141  0.4119  0.0075
                                           -0.5930 -0.0072 -0.4571 -0.0039  0.0145
                                            0.0104 -0.0187  0.0046  0.0052
                ( 57.75%)  -0.7600* H  70 s(100.00%)
                                           -1.0000  0.0001
   566. (0.00799) BD*( 1) C  71 - H  72  
                ( 41.23%)   0.6421* C  71 s( 24.96%)p 3.00( 74.97%)d 0.00(  0.06%)
                                            0.0001  0.4996 -0.0009  0.1270 -0.0062
                                           -0.8216  0.0058 -0.2417 -0.0066 -0.0061
                                           -0.0038  0.0100 -0.0191 -0.0100
                ( 58.77%)  -0.7666* H  72 s(100.00%)
                                            1.0000 -0.0006
   567. (0.00662) BD*( 1) C  71 - H  73  
                ( 41.66%)   0.6454* C  71 s( 24.85%)p 3.02( 75.08%)d 0.00(  0.06%)
                                            0.0000 -0.4985  0.0033  0.2979  0.0056
                                           -0.0177 -0.0043 -0.8134  0.0088 -0.0009
                                            0.0143 -0.0014 -0.0017 -0.0206
                ( 58.34%)  -0.7638* H  73 s(100.00%)
                                           -1.0000 -0.0005
   568. (0.00809) BD*( 1) C  71 - H  74  
                ( 41.30%)   0.6427* C  71 s( 24.89%)p 3.01( 75.04%)d 0.00(  0.06%)
                                           -0.0000 -0.4989 -0.0002 -0.7502  0.0078
                                           -0.4312 -0.0049  0.0404  0.0070 -0.0190
                                            0.0017 -0.0011 -0.0112  0.0118
                ( 58.70%)  -0.7661* H  74 s(100.00%)
                                           -1.0000  0.0006


 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers)

         [Thresholds for printing:  angular deviation  >  1.0 degree]
                                    hybrid p-character > 25.0%
                                    orbital occupancy  >  0.10e

                                Line of Centers        Hybrid 1              Hybrid 2
                                ---------------  -------------------   ------------------
                NBO               Theta   Phi    Theta   Phi    Dev    Theta   Phi    Dev
 ========================================================================================
     1. BD (   1) O   1 - H   2   117.1  228.8   111.3  232.9   6.9      --     --    --
     2. BD (   1) O   1 - C  27   123.6   86.7   121.1   84.0   3.4     55.0  268.1   1.8
     3. BD (   1) O   3 - H   4    10.8   33.5    15.5   21.7   5.4      --     --    --
     4. BD (   1) O   3 - C  48   100.1  184.6   103.3  185.5   3.4      --     --    --
     5. BD (   1) O   5 - C  23   122.7  333.5   123.4  332.2   1.3     52.9  153.8   4.5
     6. BD (   1) O   5 - C  31   109.8  169.7   112.5  170.2   2.6     68.8  348.2   1.9
     7. BD (   1) O   6 - C  51   117.1  304.5     --     --    --      61.6  123.6   1.5
     8. BD (   1) O   6 - C  67   127.0  101.9   123.7  103.1   3.4     55.2  282.7   2.2
     9. BD (   1) O   7 - H   8   123.7  344.8   126.2  336.8   7.0      --     --    --
    10. BD (   1) O   7 - C  28    62.2   80.6    61.0   83.2   2.6    119.2  260.0   1.5
    11. BD (   1) O   9 - C  34    40.6   83.3    39.0   84.8   1.8    139.2  261.0   1.5
    12. BD (   1) O   9 - C  59    78.3  285.0    79.9  284.3   1.7     99.2  104.7   2.5
    14. BD (   1) O  10 - C  63    56.7  115.5    56.9  119.2   3.1    123.3  298.5   2.5
    16. BD (   1) O  11 - C  55   154.9  284.6   153.6  277.8   3.3     26.0   98.9   2.6
    17. BD (   1) O  12 - C  23   117.7  160.4   111.7  189.3  26.8     58.9  314.5  22.8
    18. BD (   2) O  12 - C  23   117.7  160.4   101.7   82.5  74.0     84.4   51.4  70.6
    19. BD (   1) N  13 - C  18    16.6  198.3    17.9  200.3   1.4    162.6   14.1   1.5
    20. BD (   1) N  13 - C  27   129.0  263.0     --     --    --      48.3   84.0   2.9
    21. BD (   1) N  13 - C  31   103.5   51.1   104.8   50.2   1.6     75.0  234.6   3.7
    23. BD (   1) C  14 - H  16    28.4  293.1    28.3  290.5   1.2      --     --    --
    24. BD (   1) C  14 - C  28   124.7  353.9   124.9  355.3   1.2      --     --    --
    25. BD (   1) C  14 - C  46    79.7  109.5    79.8  108.3   1.2     99.6  288.0   1.7
    26. BD (   1) C  17 - C  29   112.3  176.6   111.2  178.2   1.8     64.3  353.4   4.5
    27. BD (   1) C  17 - C  31     9.9  263.7     6.3  260.8   3.6    169.8   73.7   1.8
    28. BD (   1) C  17 - C  44   111.7  303.3   116.2  303.4   4.4     70.5  123.5   2.3
    29. BD (   1) C  17 - C  51   103.8   63.5   102.2   62.3   1.9     72.9  243.9   3.3
    31. BD (   1) C  18 - H  20    69.2  102.6    70.2  102.3   1.1      --     --    --
    32. BD (   1) C  18 - C  71    52.8  327.3    55.7  328.3   3.0      --     --    --
    33. BD (   1) C  21 - H  22   137.9   81.6   140.1   85.6   3.3      --     --    --
    34. BD (   1) C  21 - C  42    31.4  108.3    35.4  123.1   9.1    150.3  276.0   6.4
    35. BD (   1) C  21 - C  53    79.2  335.5    85.4  328.2   9.5    105.0  160.6   6.5
    36. BD (   1) C  23 - C  33   174.9  189.3   175.0  217.9   2.5      5.9  350.4   2.0
    37. BD (   1) C  24 - H  25     9.2    1.0    10.4    7.5   1.7      --     --    --
    39. BD (   1) C  24 - C  39   114.9  300.8   115.0  304.6   3.5     65.7  118.3   2.4
    40. BD (   1) C  24 - C  51   100.9  184.8    99.8  182.5   2.5     76.0    7.3   3.9
    41. BD (   1) C  27 - C  28   122.9  174.4   121.0  175.8   2.2     56.1  351.9   2.3
    42. BD (   1) C  27 - C  34   123.8  356.4   122.8  353.6   2.5     59.4  178.1   3.5
    43. BD (   1) C  28 - C  53   133.0   83.5   135.5   84.0   2.5     47.3  265.5   1.5
    45. BD (   1) C  29 - C  36    58.9  141.4    55.2  137.3   5.1    120.1  325.1   3.3
    46. BD (   1) C  29 - C  53   105.1  239.7   103.1  246.1   6.5     73.7   53.5   6.1
    47. BD (   1) C  31 - H  32    63.4  112.8    58.7  108.4   6.1      --     --    --
    48. BD (   1) C  33 - C  39   109.5   66.3   110.8   65.9   1.4      --     --    --
    49. BD (   1) C  33 - C  44   103.4  185.8   106.0  186.2   2.6     78.6    5.1   2.2
    50. BD (   1) C  33 - C  48   113.2  305.2     --     --    --      65.6  121.8   3.2
    51. BD (   1) C  34 - H  35    53.3  334.7    54.3  332.6   1.9      --     --    --
    52. BD (   1) C  34 - C  44   112.9   68.9   116.6   71.8   4.5     69.3  247.5   2.6
    53. BD (   1) C  36 - H  37    14.5    8.3    14.3   14.2   1.5      --     --    --
    55. BD (   1) C  36 - C  42    97.2  208.7    95.5  205.1   4.0     79.9   33.6   5.6
    56. BD (   1) C  39 - H  40    77.7    2.3    78.6    3.0   1.1      --     --    --
    57. BD (   1) C  39 - H  41   173.5  155.4   173.9  145.7   1.1      --     --    --
    59. BD (   1) C  42 - C  46    39.9  255.1    39.6  251.1   2.6    140.1   81.2   3.9
    61. BD (   1) C  46 - H  47    35.8   37.7    33.6   39.5   2.4      --     --    --
    62. BD (   1) C  48 - H  49    67.7  249.1    68.0  253.0   3.7      --     --    --
    63. BD (   1) C  48 - H  50   171.1  188.4   174.5  198.2   3.6      --     --    --
    64. BD (   1) C  51 - H  52   169.9  133.3   168.6  129.8   1.4      --     --    --
    66. BD (   1) C  55 - H  56   100.0  219.5    98.3  218.6   1.9      --     --    --
    67. BD (   1) C  55 - H  57    92.2  329.7    89.6  331.4   3.1      --     --    --
    68. BD (   1) C  55 - H  58   133.9   89.7   130.8   89.4   3.2      --     --    --
    69. BD (   1) C  59 - H  60   148.7  290.3   151.3  290.4   2.6      --     --    --
    70. BD (   1) C  59 - H  61    60.8  210.9    60.7  207.1   3.3      --     --    --
    71. BD (   1) C  59 - H  62    55.3  359.3    55.1    3.5   3.4      --     --    --
    72. BD (   1) C  63 - H  64    78.8  189.5    79.7  191.1   1.9      --     --    --
    73. BD (   1) C  63 - H  65   120.4   83.4   122.7   81.0   3.1      --     --    --
    74. BD (   1) C  63 - H  66    30.8    6.6    33.0    2.5   3.1      --     --    --
    75. BD (   1) C  67 - H  68   141.1  207.6   139.4  212.3   3.5      --     --    --
    76. BD (   1) C  67 - H  69   109.2   22.2   108.1   19.1   3.1      --     --    --
    77. BD (   1) C  67 - H  70    59.6  124.0    57.8  124.9   1.9      --     --    --
   116. LP (   1) O   1             --     --     46.5  339.9   --       --     --    --
   117. LP (   2) O   1             --     --     49.6  154.1   --       --     --    --
   118. LP (   1) O   3             --     --    136.0   19.9   --       --     --    --
   119. LP (   2) O   3             --     --     91.8  280.2   --       --     --    --
   120. LP (   1) O   5             --     --      7.3   57.5   --       --     --    --
   121. LP (   2) O   5             --     --     99.8   73.1   --       --     --    --
   122. LP (   1) O   6             --     --     12.2  173.3   --       --     --    --
   123. LP (   2) O   6             --     --    103.3  204.7   --       --     --    --
   124. LP (   1) O   7             --     --     85.4  213.3   --       --     --    --
   125. LP (   2) O   7             --     --     39.2  309.4   --       --     --    --
   126. LP (   1) O   9             --     --    159.1  129.9   --       --     --    --
   127. LP (   2) O   9             --     --     78.1  191.3   --       --     --    --
   128. LP (   1) O  10             --     --    112.4  230.5   --       --     --    --
   129. LP (   2) O  10             --     --     35.0  289.8   --       --     --    --
   130. LP (   1) O  11             --     --     50.0  204.5   --       --     --    --
   131. LP (   2) O  11             --     --    110.5  128.0   --       --     --    --
   132. LP (   1) O  12             --     --     57.6  341.1   --       --     --    --
   133. LP (   2) O  12             --     --    150.1  329.9   --       --     --    --
   134. LP (   1) N  13             --     --    107.4  150.6   --       --     --    --
   494. BD*(   1) O   5 - C  31   109.8  169.7   112.5  170.2   2.6     68.8  348.2   1.9
   506. BD*(   2) O  12 - C  23   117.7  160.4   101.7   82.5  74.0     84.4   51.4  70.6


 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis

     Threshold for printing:   0.50 kcal/mol
                                                                              E(2)  E(j)-E(i) F(i,j)
         Donor NBO (i)                     Acceptor NBO (j)                 kcal/mol   a.u.    a.u. 
 ===================================================================================================

 within unit  1
   1. BD (   1) O   1 - H   2        /289. RY*(   1) C  27                    1.76    1.92    0.052
   1. BD (   1) O   1 - H   2        /292. RY*(   4) C  27                    0.50    2.22    0.030
   1. BD (   1) O   1 - H   2        /508. BD*(   1) N  13 - C  27            2.24    1.38    0.050
   2. BD (   1) O   1 - C  27        /289. RY*(   1) C  27                    0.52    1.92    0.028
   2. BD (   1) O   1 - C  27        /298. RY*(   1) C  28                    0.76    1.97    0.035
   2. BD (   1) O   1 - C  27        /489. BD*(   1) O   1 - H   2            0.71    1.77    0.032
   2. BD (   1) O   1 - C  27        /509. BD*(   1) N  13 - C  31            1.23    1.49    0.038
   2. BD (   1) O   1 - C  27        /530. BD*(   1) C  27 - C  34            0.52    1.40    0.024
   2. BD (   1) O   1 - C  27        /531. BD*(   1) C  28 - C  53            1.38    1.44    0.040
   2. BD (   1) O   1 - C  27        /540. BD*(   1) C  34 - C  44            1.77    1.40    0.045
   3. BD (   1) O   3 - H   4        /399. RY*(   2) C  48                    1.12    1.83    0.040
   3. BD (   1) O   3 - H   4        /403. RY*(   6) C  48                    0.81    2.74    0.042
   3. BD (   1) O   3 - H   4        /551. BD*(   1) C  48 - H  50            1.52    1.67    0.045
   4. BD (   1) O   3 - C  48        /537. BD*(   1) C  33 - C  44            1.86    1.34    0.045
   5. BD (   1) O   5 - C  23        /270. RY*(   2) C  23                    0.69    2.26    0.035
   5. BD (   1) O   5 - C  23        /317. RY*(   1) C  31                    1.64    2.06    0.052
   5. BD (   1) O   5 - C  23        /327. RY*(   1) C  33                    0.77    2.15    0.036
   5. BD (   1) O   5 - C  23        /538. BD*(   1) C  33 - C  48            0.85    1.51    0.032
   6. BD (   1) O   5 - C  31        /270. RY*(   2) C  23                    1.98    2.04    0.057
   6. BD (   1) O   5 - C  31        /274. RY*(   6) C  23                    0.71    2.32    0.036
   6. BD (   1) O   5 - C  31        /275. RY*(   7) C  23                    0.51    3.14    0.036
   6. BD (   1) O   5 - C  31        /505. BD*(   1) O  12 - C  23            3.46    1.44    0.064
   6. BD (   1) O   5 - C  31        /506. BD*(   2) O  12 - C  23            1.75    0.98    0.039
   6. BD (   1) O   5 - C  31        /514. BD*(   1) C  17 - C  29            1.91    1.30    0.045
   7. BD (   1) O   6 - C  51        /239. RY*(   1) C  17                    0.71    2.06    0.034
   7. BD (   1) O   6 - C  51        /467. RY*(   3) C  67                    0.95    1.58    0.035
   7. BD (   1) O   6 - C  51        /516. BD*(   1) C  17 - C  44            2.03    1.35    0.047
   7. BD (   1) O   6 - C  51        /517. BD*(   1) C  17 - C  51            0.54    1.34    0.024
   7. BD (   1) O   6 - C  51        /527. BD*(   1) C  24 - C  39            1.57    1.38    0.042
   7. BD (   1) O   6 - C  51        /565. BD*(   1) C  67 - H  70            1.08    1.64    0.038
   8. BD (   1) O   6 - C  67        /409. RY*(   1) C  51                    0.97    1.94    0.039
   8. BD (   1) O   6 - C  67        /517. BD*(   1) C  17 - C  51            2.02    1.32    0.046
   8. BD (   1) O   6 - C  67        /552. BD*(   1) C  51 - H  52            0.62    1.59    0.028
   9. BD (   1) O   7 - H   8        /230. RY*(   3) C  14                    0.68    1.73    0.031
   9. BD (   1) O   7 - H   8        /298. RY*(   1) C  28                    2.30    1.96    0.060
   9. BD (   1) O   7 - H   8        /303. RY*(   6) C  28                    0.50    3.01    0.035
   9. BD (   1) O   7 - H   8        /512. BD*(   1) C  14 - C  28            1.78    1.42    0.045
  10. BD (   1) O   7 - C  28        /497. BD*(   1) O   7 - H   8            0.66    1.73    0.030
  10. BD (   1) O   7 - C  28        /508. BD*(   1) N  13 - C  27            2.42    1.33    0.051
  10. BD (   1) O   7 - C  28        /513. BD*(   1) C  14 - C  46            1.82    1.41    0.045
  10. BD (   1) O   7 - C  28        /534. BD*(   1) C  29 - C  53            1.67    1.37    0.043
  11. BD (   1) O   9 - C  34        /508. BD*(   1) N  13 - C  27            1.70    1.33    0.043
  11. BD (   1) O   9 - C  34        /516. BD*(   1) C  17 - C  44            1.01    1.37    0.033
  11. BD (   1) O   9 - C  34        /557. BD*(   1) C  59 - H  60            0.78    1.65    0.032
  12. BD (   1) O   9 - C  59        /336. RY*(   1) C  34                    1.15    1.96    0.042
  12. BD (   1) O   9 - C  59        /540. BD*(   1) C  34 - C  44            1.74    1.31    0.043
  13. BD (   1) O  10 - C  46        /368. RY*(   1) C  42                    0.60    1.92    0.030
  13. BD (   1) O  10 - C  46        /512. BD*(   1) C  14 - C  28            2.17    1.35    0.049
  13. BD (   1) O  10 - C  46        /543. BD*(   1) C  36 - C  42            1.12    1.35    0.035
  13. BD (   1) O  10 - C  46        /560. BD*(   1) C  63 - H  64            1.24    1.63    0.040
  14. BD (   1) O  10 - C  63        /388. RY*(   1) C  46                    0.67    1.87    0.032
  14. BD (   1) O  10 - C  63        /389. RY*(   2) C  46                    0.81    1.95    0.035
  14. BD (   1) O  10 - C  63        /513. BD*(   1) C  14 - C  46            2.00    1.36    0.047
  15. BD (   1) O  11 - C  21        /431. RY*(   3) C  55                    0.88    1.57    0.033
  15. BD (   1) O  11 - C  21        /534. BD*(   1) C  29 - C  53            0.91    1.36    0.032
  15. BD (   1) O  11 - C  21        /543. BD*(   1) C  36 - C  42            1.15    1.38    0.036
  15. BD (   1) O  11 - C  21        /554. BD*(   1) C  55 - H  56            1.17    1.65    0.039
  16. BD (   1) O  11 - C  55        /262. RY*(   4) C  21                    0.71    2.08    0.034
  16. BD (   1) O  11 - C  55        /522. BD*(   1) C  21 - C  42            2.81    1.34    0.055
  17. BD (   1) O  12 - C  23        /269. RY*(   1) C  23                    1.72    1.72    0.049
  17. BD (   1) O  12 - C  23        /327. RY*(   1) C  33                    0.73    2.19    0.036
  17. BD (   1) O  12 - C  23        /494. BD*(   1) O   5 - C  31            1.60    1.32    0.042
  17. BD (   1) O  12 - C  23        /524. BD*(   1) C  23 - C  33            1.50    1.55    0.044
  18. BD (   2) O  12 - C  23        /494. BD*(   1) O   5 - C  31            0.82    0.79    0.024
  18. BD (   2) O  12 - C  23        /506. BD*(   2) O  12 - C  23            0.71    0.71    0.021
  18. BD (   2) O  12 - C  23        /524. BD*(   1) C  23 - C  33            0.55    1.02    0.021
  18. BD (   2) O  12 - C  23        /536. BD*(   1) C  33 - C  39            1.09    1.02    0.030
  18. BD (   2) O  12 - C  23        /537. BD*(   1) C  33 - C  44            1.10    1.02    0.030
  19. BD (   1) N  13 - C  18        /290. RY*(   2) C  27                    0.66    1.76    0.030
  19. BD (   1) N  13 - C  18        /317. RY*(   1) C  31                    1.15    1.79    0.041
  19. BD (   1) N  13 - C  18        /477. RY*(   1) C  71                    0.55    1.59    0.027
  19. BD (   1) N  13 - C  18        /490. BD*(   1) O   1 - C  27            1.16    1.15    0.033
  19. BD (   1) N  13 - C  18        /508. BD*(   1) N  13 - C  27            1.81    1.20    0.042
  19. BD (   1) N  13 - C  18        /509. BD*(   1) N  13 - C  31            2.37    1.30    0.050
  19. BD (   1) N  13 - C  18        /515. BD*(   1) C  17 - C  31            2.72    1.24    0.052
  19. BD (   1) N  13 - C  18        /530. BD*(   1) C  27 - C  34            1.07    1.21    0.032
  19. BD (   1) N  13 - C  18        /567. BD*(   1) C  71 - H  73            1.06    1.53    0.036
  20. BD (   1) N  13 - C  27        /248. RY*(   1) C  18                    0.98    1.79    0.038
  20. BD (   1) N  13 - C  27        /300. RY*(   3) C  28                    1.03    1.89    0.040
  20. BD (   1) N  13 - C  27        /318. RY*(   2) C  31                    2.05    1.76    0.054
  20. BD (   1) N  13 - C  27        /489. BD*(   1) O   1 - H   2            1.05    1.62    0.037
  20. BD (   1) N  13 - C  27        /498. BD*(   1) O   7 - C  28            2.18    1.17    0.045
  20. BD (   1) N  13 - C  27        /499. BD*(   1) O   9 - C  34            2.56    1.17    0.049
  20. BD (   1) N  13 - C  27        /507. BD*(   1) N  13 - C  18            1.63    1.25    0.040
  20. BD (   1) N  13 - C  27        /509. BD*(   1) N  13 - C  31            2.70    1.34    0.054
  20. BD (   1) N  13 - C  27        /529. BD*(   1) C  27 - C  28            1.06    1.25    0.033
  20. BD (   1) N  13 - C  27        /530. BD*(   1) C  27 - C  34            0.53    1.25    0.023
  20. BD (   1) N  13 - C  27        /535. BD*(   1) C  31 - H  32            0.77    1.55    0.031
  21. BD (   1) N  13 - C  31        /157. RY*(   3) O   5                    0.64    2.20    0.034
  21. BD (   1) N  13 - C  31        /240. RY*(   2) C  17                    1.17    2.01    0.043
  21. BD (   1) N  13 - C  31        /248. RY*(   1) C  18                    1.04    1.85    0.039
  21. BD (   1) N  13 - C  31        /289. RY*(   1) C  27                    1.34    1.83    0.044
  21. BD (   1) N  13 - C  31        /290. RY*(   2) C  27                    0.62    1.85    0.030
  21. BD (   1) N  13 - C  31        /490. BD*(   1) O   1 - C  27            0.94    1.24    0.031
  21. BD (   1) N  13 - C  31        /507. BD*(   1) N  13 - C  18            2.20    1.31    0.048
  21. BD (   1) N  13 - C  31        /508. BD*(   1) N  13 - C  27            2.67    1.29    0.053
  21. BD (   1) N  13 - C  31        /515. BD*(   1) C  17 - C  31            1.87    1.33    0.045
  21. BD (   1) N  13 - C  31        /517. BD*(   1) C  17 - C  51            1.85    1.32    0.044
  21. BD (   1) N  13 - C  31        /535. BD*(   1) C  31 - H  32            0.90    1.61    0.034
  22. BD (   1) C  14 - H  15        /498. BD*(   1) O   7 - C  28            2.98    0.95    0.048
  22. BD (   1) C  14 - H  15        /501. BD*(   1) O  10 - C  46            2.44    0.99    0.044
  22. BD (   1) C  14 - H  15        /511. BD*(   1) C  14 - H  16            1.91    1.34    0.045
  22. BD (   1) C  14 - H  15        /512. BD*(   1) C  14 - C  28            1.41    1.07    0.035
  22. BD (   1) C  14 - H  15        /513. BD*(   1) C  14 - C  46            1.23    1.10    0.033
  22. BD (   1) C  14 - H  15        /529. BD*(   1) C  27 - C  28            3.08    1.03    0.051
  22. BD (   1) C  14 - H  15        /549. BD*(   1) C  46 - H  47            2.35    1.35    0.050
  23. BD (   1) C  14 - H  16        /510. BD*(   1) C  14 - H  15            1.98    1.35    0.046
  23. BD (   1) C  14 - H  16        /512. BD*(   1) C  14 - C  28            1.19    1.08    0.032
  23. BD (   1) C  14 - H  16        /513. BD*(   1) C  14 - C  46            1.23    1.11    0.033
  23. BD (   1) C  14 - H  16        /531. BD*(   1) C  28 - C  53            3.73    1.08    0.057
  23. BD (   1) C  14 - H  16        /547. BD*(   1) C  42 - C  46            3.77    1.09    0.057
  23. BD (   1) C  14 - H  16        /549. BD*(   1) C  46 - H  47            0.54    1.36    0.024
  24. BD (   1) C  14 - C  28        /174. RY*(   2) O   7                    1.05    2.16    0.043
  24. BD (   1) C  14 - C  28        /289. RY*(   1) C  27                    2.03    1.63    0.052
  24. BD (   1) C  14 - C  28        /388. RY*(   1) C  46                    1.29    1.69    0.042
  24. BD (   1) C  14 - C  28        /419. RY*(   1) C  53                    1.27    1.82    0.043
  24. BD (   1) C  14 - C  28        /497. BD*(   1) O   7 - H   8            1.73    1.49    0.046
  24. BD (   1) C  14 - C  28        /501. BD*(   1) O  10 - C  46            2.15    1.06    0.043
  24. BD (   1) C  14 - C  28        /510. BD*(   1) C  14 - H  15            1.74    1.41    0.045
  24. BD (   1) C  14 - C  28        /511. BD*(   1) C  14 - H  16            1.89    1.41    0.046
  24. BD (   1) C  14 - C  28        /513. BD*(   1) C  14 - C  46            1.39    1.17    0.036
  24. BD (   1) C  14 - C  28        /529. BD*(   1) C  27 - C  28            2.06    1.10    0.043
  24. BD (   1) C  14 - C  28        /530. BD*(   1) C  27 - C  34            2.84    1.10    0.050
  24. BD (   1) C  14 - C  28        /531. BD*(   1) C  28 - C  53            2.07    1.14    0.043
  24. BD (   1) C  14 - C  28        /553. BD*(   1) C  53 - H  54            1.54    1.41    0.042
  25. BD (   1) C  14 - C  46        /193. RY*(   2) O  10                    1.08    2.12    0.043
  25. BD (   1) C  14 - C  46        /298. RY*(   1) C  28                    1.18    1.67    0.040
  25. BD (   1) C  14 - C  46        /369. RY*(   2) C  42                    0.73    1.68    0.031
  25. BD (   1) C  14 - C  46        /498. BD*(   1) O   7 - C  28            1.92    1.02    0.040
  25. BD (   1) C  14 - C  46        /502. BD*(   1) O  10 - C  63            2.49    1.08    0.047
  25. BD (   1) C  14 - C  46        /510. BD*(   1) C  14 - H  15            1.75    1.41    0.045
  25. BD (   1) C  14 - C  46        /511. BD*(   1) C  14 - H  16            2.01    1.41    0.048
  25. BD (   1) C  14 - C  46        /512. BD*(   1) C  14 - C  28            1.57    1.14    0.038
  25. BD (   1) C  14 - C  46        /546. BD*(   1) C  42 - H  43            1.59    1.42    0.043
  25. BD (   1) C  14 - C  46        /547. BD*(   1) C  42 - C  46            1.49    1.14    0.037
  25. BD (   1) C  14 - C  46        /549. BD*(   1) C  46 - H  47            1.73    1.41    0.044
  26. BD (   1) C  17 - C  29        /318. RY*(   2) C  31                    0.95    1.62    0.035
  26. BD (   1) C  17 - C  29        /347. RY*(   2) C  36                    0.64    1.50    0.028
  26. BD (   1) C  17 - C  29        /379. RY*(   2) C  44                    0.90    1.72    0.036
  26. BD (   1) C  17 - C  29        /409. RY*(   1) C  51                    0.88    1.74    0.035
  26. BD (   1) C  17 - C  29        /410. RY*(   2) C  51                    0.88    1.72    0.035
  26. BD (   1) C  17 - C  29        /494. BD*(   1) O   5 - C  31            4.54    0.90    0.058
  26. BD (   1) C  17 - C  29        /515. BD*(   1) C  17 - C  31            2.39    1.13    0.046
  26. BD (   1) C  17 - C  29        /516. BD*(   1) C  17 - C  44            2.51    1.13    0.048
  26. BD (   1) C  17 - C  29        /517. BD*(   1) C  17 - C  51            2.35    1.12    0.046
  26. BD (   1) C  17 - C  29        /523. BD*(   1) C  21 - C  53            0.96    1.12    0.029
  26. BD (   1) C  17 - C  29        /528. BD*(   1) C  24 - C  51            2.91    1.17    0.052
  26. BD (   1) C  17 - C  29        /532. BD*(   1) C  29 - H  30            2.02    1.40    0.048
  26. BD (   1) C  17 - C  29        /533. BD*(   1) C  29 - C  36            1.57    1.12    0.038
  26. BD (   1) C  17 - C  29        /534. BD*(   1) C  29 - C  53            1.92    1.14    0.042
  26. BD (   1) C  17 - C  29        /537. BD*(   1) C  33 - C  44            2.35    1.12    0.046
  26. BD (   1) C  17 - C  29        /543. BD*(   1) C  36 - C  42            0.84    1.15    0.028
  27. BD (   1) C  17 - C  31        /155. RY*(   1) O   5                    0.77    2.35    0.038
  27. BD (   1) C  17 - C  31        /220. RY*(   2) N  13                    0.52    2.35    0.031
  27. BD (   1) C  17 - C  31        /307. RY*(   1) C  29                    1.14    1.83    0.041
  27. BD (   1) C  17 - C  31        /378. RY*(   1) C  44                    0.64    1.83    0.031
  27. BD (   1) C  17 - C  31        /381. RY*(   4) C  44                    0.87    1.93    0.037
  27. BD (   1) C  17 - C  31        /409. RY*(   1) C  51                    1.44    1.78    0.046
  27. BD (   1) C  17 - C  31        /507. BD*(   1) N  13 - C  18            3.96    1.15    0.060
  27. BD (   1) C  17 - C  31        /509. BD*(   1) N  13 - C  31            1.92    1.23    0.043
  27. BD (   1) C  17 - C  31        /514. BD*(   1) C  17 - C  29            1.97    1.17    0.043
  27. BD (   1) C  17 - C  31        /516. BD*(   1) C  17 - C  44            2.11    1.17    0.044
  27. BD (   1) C  17 - C  31        /517. BD*(   1) C  17 - C  51            1.87    1.16    0.042
  27. BD (   1) C  17 - C  31        /532. BD*(   1) C  29 - H  30            0.82    1.44    0.031
  27. BD (   1) C  17 - C  31        /535. BD*(   1) C  31 - H  32            2.57    1.45    0.055
  27. BD (   1) C  17 - C  31        /548. BD*(   1) C  44 - H  45            2.64    1.44    0.055
  27. BD (   1) C  17 - C  31        /552. BD*(   1) C  51 - H  52            0.99    1.43    0.034
  28. BD (   1) C  17 - C  44        /308. RY*(   2) C  29                    1.66    1.70    0.048
  28. BD (   1) C  17 - C  44        /319. RY*(   3) C  31                    1.00    1.72    0.037
  28. BD (   1) C  17 - C  44        /328. RY*(   2) C  33                    1.20    1.81    0.042
  28. BD (   1) C  17 - C  44        /337. RY*(   2) C  34                    0.52    1.64    0.026
  28. BD (   1) C  17 - C  44        /410. RY*(   2) C  51                    0.54    1.72    0.028
  28. BD (   1) C  17 - C  44        /494. BD*(   1) O   5 - C  31            0.83    0.90    0.025
  28. BD (   1) C  17 - C  44        /495. BD*(   1) O   6 - C  51            2.76    1.06    0.048
  28. BD (   1) C  17 - C  44        /499. BD*(   1) O   9 - C  34            1.27    1.04    0.033
  28. BD (   1) C  17 - C  44        /514. BD*(   1) C  17 - C  29            2.49    1.14    0.048
  28. BD (   1) C  17 - C  44        /515. BD*(   1) C  17 - C  31            1.51    1.13    0.037
  28. BD (   1) C  17 - C  44        /517. BD*(   1) C  17 - C  51            1.98    1.12    0.042
  28. BD (   1) C  17 - C  44        /533. BD*(   1) C  29 - C  36            2.46    1.13    0.047
  28. BD (   1) C  17 - C  44        /535. BD*(   1) C  31 - H  32            2.51    1.41    0.054
  28. BD (   1) C  17 - C  44        /537. BD*(   1) C  33 - C  44            2.64    1.13    0.049
  28. BD (   1) C  17 - C  44        /538. BD*(   1) C  33 - C  48            2.63    1.13    0.049
  28. BD (   1) C  17 - C  44        /540. BD*(   1) C  34 - C  44            1.42    1.12    0.036
  28. BD (   1) C  17 - C  44        /548. BD*(   1) C  44 - H  45            2.20    1.40    0.050
  29. BD (   1) C  17 - C  51        /164. RY*(   1) O   6                    0.61    2.08    0.032
  29. BD (   1) C  17 - C  51        /165. RY*(   2) O   6                    0.62    2.15    0.033
  29. BD (   1) C  17 - C  51        /278. RY*(   1) C  24                    1.46    1.79    0.046
  29. BD (   1) C  17 - C  51        /307. RY*(   1) C  29                    1.46    1.80    0.046
  29. BD (   1) C  17 - C  51        /308. RY*(   2) C  29                    0.70    1.70    0.031
  29. BD (   1) C  17 - C  51        /317. RY*(   1) C  31                    0.63    1.69    0.029
  29. BD (   1) C  17 - C  51        /378. RY*(   1) C  44                    0.53    1.80    0.028
  29. BD (   1) C  17 - C  51        /496. BD*(   1) O   6 - C  67            1.88    1.08    0.041
  29. BD (   1) C  17 - C  51        /509. BD*(   1) N  13 - C  31            2.75    1.20    0.051
  29. BD (   1) C  17 - C  51        /514. BD*(   1) C  17 - C  29            2.73    1.14    0.050
  29. BD (   1) C  17 - C  51        /515. BD*(   1) C  17 - C  31            2.15    1.13    0.044
  29. BD (   1) C  17 - C  51        /516. BD*(   1) C  17 - C  44            2.44    1.13    0.047
  29. BD (   1) C  17 - C  51        /526. BD*(   1) C  24 - H  26            1.49    1.42    0.041
  29. BD (   1) C  17 - C  51        /528. BD*(   1) C  24 - C  51            1.78    1.17    0.041
  29. BD (   1) C  17 - C  51        /534. BD*(   1) C  29 - C  53            2.96    1.14    0.052
  29. BD (   1) C  17 - C  51        /540. BD*(   1) C  34 - C  44            2.39    1.12    0.046
  29. BD (   1) C  17 - C  51        /552. BD*(   1) C  51 - H  52            1.42    1.39    0.040
  30. BD (   1) C  18 - H  19        /478. RY*(   2) C  71                    0.64    1.64    0.029
  30. BD (   1) C  18 - H  19        /509. BD*(   1) N  13 - C  31            3.67    1.15    0.058
  30. BD (   1) C  18 - H  19        /519. BD*(   1) C  18 - H  20            1.75    1.37    0.044
  30. BD (   1) C  18 - H  19        /520. BD*(   1) C  18 - C  71            0.79    1.12    0.027
  30. BD (   1) C  18 - H  19        /568. BD*(   1) C  71 - H  74            2.59    1.39    0.054
  31. BD (   1) C  18 - H  20        /478. RY*(   2) C  71                    0.65    1.64    0.029
  31. BD (   1) C  18 - H  20        /508. BD*(   1) N  13 - C  27            4.06    1.05    0.059
  31. BD (   1) C  18 - H  20        /518. BD*(   1) C  18 - H  19            1.72    1.38    0.044
  31. BD (   1) C  18 - H  20        /520. BD*(   1) C  18 - C  71            0.68    1.12    0.025
  31. BD (   1) C  18 - H  20        /566. BD*(   1) C  71 - H  72            2.66    1.39    0.054
  32. BD (   1) C  18 - C  71        /219. RY*(   1) N  13                    0.88    1.88    0.036
  32. BD (   1) C  18 - C  71        /507. BD*(   1) N  13 - C  18            0.50    1.09    0.021
  32. BD (   1) C  18 - C  71        /518. BD*(   1) C  18 - H  19            1.71    1.41    0.044
  32. BD (   1) C  18 - C  71        /519. BD*(   1) C  18 - H  20            1.45    1.40    0.040
  32. BD (   1) C  18 - C  71        /566. BD*(   1) C  71 - H  72            1.48    1.42    0.041
  32. BD (   1) C  18 - C  71        /567. BD*(   1) C  71 - H  73            1.45    1.41    0.040
  32. BD (   1) C  18 - C  71        /568. BD*(   1) C  71 - H  74            1.49    1.42    0.041
  33. BD (   1) C  21 - H  22        /522. BD*(   1) C  21 - C  42            1.57    1.11    0.037
  33. BD (   1) C  21 - H  22        /523. BD*(   1) C  21 - C  53            0.81    1.08    0.027
  33. BD (   1) C  21 - H  22        /531. BD*(   1) C  28 - C  53            3.34    1.10    0.055
  33. BD (   1) C  21 - H  22        /547. BD*(   1) C  42 - C  46            3.60    1.11    0.057
  34. BD (   1) C  21 - C  42        /202. RY*(   2) O  11                    0.96    2.09    0.040
  34. BD (   1) C  21 - C  42        /348. RY*(   3) C  36                    1.18    1.62    0.039
  34. BD (   1) C  21 - C  42        /389. RY*(   2) C  46                    0.75    1.76    0.033
  34. BD (   1) C  21 - C  42        /420. RY*(   2) C  53                    0.90    1.70    0.035
  34. BD (   1) C  21 - C  42        /504. BD*(   1) O  11 - C  55            2.66    1.07    0.048
  34. BD (   1) C  21 - C  42        /521. BD*(   1) C  21 - H  22            1.87    1.40    0.046
  34. BD (   1) C  21 - C  42        /523. BD*(   1) C  21 - C  53            1.56    1.11    0.037
  34. BD (   1) C  21 - C  42        /533. BD*(   1) C  29 - C  36            0.58    1.11    0.023
  34. BD (   1) C  21 - C  42        /541. BD*(   1) C  36 - H  37            2.00    1.40    0.047
  34. BD (   1) C  21 - C  42        /543. BD*(   1) C  36 - C  42            1.19    1.14    0.033
  34. BD (   1) C  21 - C  42        /546. BD*(   1) C  42 - H  43            2.02    1.41    0.048
  34. BD (   1) C  21 - C  42        /547. BD*(   1) C  42 - C  46            1.43    1.14    0.036
  34. BD (   1) C  21 - C  42        /549. BD*(   1) C  46 - H  47            1.36    1.41    0.039
  34. BD (   1) C  21 - C  42        /553. BD*(   1) C  53 - H  54            2.84    1.40    0.056
  35. BD (   1) C  21 - C  53        /201. RY*(   1) O  11                    0.91    2.00    0.038
  35. BD (   1) C  21 - C  53        /299. RY*(   2) C  28                    0.95    1.76    0.037
  35. BD (   1) C  21 - C  53        /300. RY*(   3) C  28                    0.58    1.73    0.028
  35. BD (   1) C  21 - C  53        /309. RY*(   3) C  29                    0.99    1.95    0.039
  35. BD (   1) C  21 - C  53        /368. RY*(   1) C  42                    0.90    1.70    0.035
  35. BD (   1) C  21 - C  53        /370. RY*(   3) C  42                    0.69    1.64    0.030
  35. BD (   1) C  21 - C  53        /514. BD*(   1) C  17 - C  29            5.23    1.11    0.068
  35. BD (   1) C  21 - C  53        /521. BD*(   1) C  21 - H  22            1.11    1.40    0.035
  35. BD (   1) C  21 - C  53        /522. BD*(   1) C  21 - C  42            1.73    1.13    0.039
  35. BD (   1) C  21 - C  53        /529. BD*(   1) C  27 - C  28            2.78    1.09    0.049
  35. BD (   1) C  21 - C  53        /531. BD*(   1) C  28 - C  53            2.11    1.12    0.044
  35. BD (   1) C  21 - C  53        /533. BD*(   1) C  29 - C  36            0.71    1.11    0.025
  35. BD (   1) C  21 - C  53        /534. BD*(   1) C  29 - C  53            2.12    1.12    0.044
  35. BD (   1) C  21 - C  53        /546. BD*(   1) C  42 - H  43            2.90    1.40    0.057
  35. BD (   1) C  21 - C  53        /553. BD*(   1) C  53 - H  54            2.10    1.39    0.048
  36. BD (   1) C  23 - C  33        /155. RY*(   1) O   5                    1.17    2.37    0.047
  36. BD (   1) C  23 - C  33        /210. RY*(   1) O  12                    1.77    2.05    0.054
  36. BD (   1) C  23 - C  33        /358. RY*(   2) C  39                    0.63    1.66    0.029
  36. BD (   1) C  23 - C  33        /378. RY*(   1) C  44                    1.02    1.86    0.039
  36. BD (   1) C  23 - C  33        /398. RY*(   1) C  48                    0.62    1.61    0.028
  36. BD (   1) C  23 - C  33        /399. RY*(   2) C  48                    0.71    1.62    0.030
  36. BD (   1) C  23 - C  33        /505. BD*(   1) O  12 - C  23            1.48    1.34    0.040
  36. BD (   1) C  23 - C  33        /536. BD*(   1) C  33 - C  39            1.40    1.19    0.036
  36. BD (   1) C  23 - C  33        /537. BD*(   1) C  33 - C  44            1.73    1.19    0.041
  36. BD (   1) C  23 - C  33        /538. BD*(   1) C  33 - C  48            1.12    1.19    0.033
  36. BD (   1) C  23 - C  33        /545. BD*(   1) C  39 - H  41            2.18    1.46    0.051
  36. BD (   1) C  23 - C  33        /548. BD*(   1) C  44 - H  45            2.05    1.46    0.049
  36. BD (   1) C  23 - C  33        /551. BD*(   1) C  48 - H  50            1.40    1.47    0.041
  37. BD (   1) C  24 - H  25        /495. BD*(   1) O   6 - C  51            0.78    1.00    0.025
  37. BD (   1) C  24 - H  25        /526. BD*(   1) C  24 - H  26            1.70    1.36    0.043
  37. BD (   1) C  24 - H  25        /527. BD*(   1) C  24 - C  39            0.82    1.10    0.027
  37. BD (   1) C  24 - H  25        /528. BD*(   1) C  24 - C  51            0.99    1.11    0.030
  37. BD (   1) C  24 - H  25        /545. BD*(   1) C  39 - H  41            2.96    1.35    0.056
  37. BD (   1) C  24 - H  25        /552. BD*(   1) C  51 - H  52            2.92    1.34    0.056
  38. BD (   1) C  24 - H  26        /517. BD*(   1) C  17 - C  51            4.82    1.07    0.064
  38. BD (   1) C  24 - H  26        /525. BD*(   1) C  24 - H  25            1.63    1.35    0.042
  38. BD (   1) C  24 - H  26        /527. BD*(   1) C  24 - C  39            1.15    1.11    0.032
  38. BD (   1) C  24 - H  26        /528. BD*(   1) C  24 - C  51            1.47    1.11    0.036
  38. BD (   1) C  24 - H  26        /536. BD*(   1) C  33 - C  39            3.83    1.08    0.057
  39. BD (   1) C  24 - C  39        /409. RY*(   1) C  51                    0.53    1.73    0.027
  39. BD (   1) C  24 - C  39        /495. BD*(   1) O   6 - C  51            5.24    1.04    0.066
  39. BD (   1) C  24 - C  39        /525. BD*(   1) C  24 - H  25            1.45    1.39    0.040
  39. BD (   1) C  24 - C  39        /526. BD*(   1) C  24 - H  26            1.73    1.40    0.044
  39. BD (   1) C  24 - C  39        /528. BD*(   1) C  24 - C  51            1.23    1.15    0.034
  39. BD (   1) C  24 - C  39        /536. BD*(   1) C  33 - C  39            1.57    1.11    0.037
  39. BD (   1) C  24 - C  39        /538. BD*(   1) C  33 - C  48            2.77    1.11    0.050
  39. BD (   1) C  24 - C  39        /544. BD*(   1) C  39 - H  40            1.59    1.40    0.042
  39. BD (   1) C  24 - C  39        /545. BD*(   1) C  39 - H  41            1.52    1.39    0.041
  40. BD (   1) C  24 - C  51        /164. RY*(   1) O   6                    0.82    2.09    0.037
  40. BD (   1) C  24 - C  51        /239. RY*(   1) C  17                    0.70    1.85    0.032
  40. BD (   1) C  24 - C  51        /357. RY*(   1) C  39                    0.96    1.72    0.036
  40. BD (   1) C  24 - C  51        /496. BD*(   1) O   6 - C  67            0.75    1.09    0.026
  40. BD (   1) C  24 - C  51        /514. BD*(   1) C  17 - C  29            1.93    1.15    0.042
  40. BD (   1) C  24 - C  51        /517. BD*(   1) C  17 - C  51            2.16    1.13    0.044
  40. BD (   1) C  24 - C  51        /525. BD*(   1) C  24 - H  25            1.71    1.42    0.044
  40. BD (   1) C  24 - C  51        /526. BD*(   1) C  24 - H  26            1.82    1.43    0.046
  40. BD (   1) C  24 - C  51        /527. BD*(   1) C  24 - C  39            1.50    1.17    0.037
  40. BD (   1) C  24 - C  51        /544. BD*(   1) C  39 - H  40            2.10    1.43    0.049
  40. BD (   1) C  24 - C  51        /552. BD*(   1) C  51 - H  52            1.60    1.40    0.042
  41. BD (   1) C  27 - C  28        /135. RY*(   1) O   1                    0.65    1.98    0.032
  41. BD (   1) C  27 - C  28        /173. RY*(   1) O   7                    1.03    1.98    0.041
  41. BD (   1) C  27 - C  28        /219. RY*(   1) N  13                    1.85    1.93    0.054
  41. BD (   1) C  27 - C  28        /228. RY*(   1) C  14                    1.72    1.78    0.050
  41. BD (   1) C  27 - C  28        /336. RY*(   1) C  34                    2.35    1.80    0.058
  41. BD (   1) C  27 - C  28        /420. RY*(   2) C  53                    1.45    1.74    0.045
  41. BD (   1) C  27 - C  28        /507. BD*(   1) N  13 - C  18            0.73    1.14    0.026
  41. BD (   1) C  27 - C  28        /508. BD*(   1) N  13 - C  27            1.35    1.13    0.035
  41. BD (   1) C  27 - C  28        /509. BD*(   1) N  13 - C  31            1.11    1.23    0.033
  41. BD (   1) C  27 - C  28        /510. BD*(   1) C  14 - H  15            0.82    1.45    0.031
  41. BD (   1) C  27 - C  28        /512. BD*(   1) C  14 - C  28            1.87    1.18    0.042
  41. BD (   1) C  27 - C  28        /523. BD*(   1) C  21 - C  53            1.92    1.16    0.042
  41. BD (   1) C  27 - C  28        /530. BD*(   1) C  27 - C  34            1.70    1.14    0.039
  41. BD (   1) C  27 - C  28        /531. BD*(   1) C  28 - C  53            2.05    1.18    0.044
  41. BD (   1) C  27 - C  28        /539. BD*(   1) C  34 - H  35            1.06    1.41    0.035
  42. BD (   1) C  27 - C  34        /135. RY*(   1) O   1                    1.18    1.98    0.044
  42. BD (   1) C  27 - C  34        /183. RY*(   1) O   9                    0.71    2.05    0.034
  42. BD (   1) C  27 - C  34        /220. RY*(   2) N  13                    0.67    2.35    0.036
  42. BD (   1) C  27 - C  34        /299. RY*(   2) C  28                    2.57    1.82    0.061
  42. BD (   1) C  27 - C  34        /379. RY*(   2) C  44                    0.74    1.76    0.032
  42. BD (   1) C  27 - C  34        /500. BD*(   1) O   9 - C  59            0.60    1.08    0.023
  42. BD (   1) C  27 - C  34        /507. BD*(   1) N  13 - C  18            2.65    1.15    0.049
  42. BD (   1) C  27 - C  34        /508. BD*(   1) N  13 - C  27            0.69    1.13    0.025
  42. BD (   1) C  27 - C  34        /512. BD*(   1) C  14 - C  28            2.34    1.18    0.047
  42. BD (   1) C  27 - C  34        /529. BD*(   1) C  27 - C  28            2.00    1.14    0.043
  42. BD (   1) C  27 - C  34        /537. BD*(   1) C  33 - C  44            1.13    1.16    0.032
  42. BD (   1) C  27 - C  34        /539. BD*(   1) C  34 - H  35            1.82    1.42    0.045
  42. BD (   1) C  27 - C  34        /540. BD*(   1) C  34 - C  44            2.11    1.15    0.044
  43. BD (   1) C  28 - C  53        /173. RY*(   1) O   7                    0.72    1.96    0.034
  43. BD (   1) C  28 - C  53        /259. RY*(   1) C  21                    1.40    1.75    0.045
  43. BD (   1) C  28 - C  53        /291. RY*(   3) C  27                    1.84    1.76    0.051
  43. BD (   1) C  28 - C  53        /307. RY*(   1) C  29                    1.15    1.81    0.041
  43. BD (   1) C  28 - C  53        /308. RY*(   2) C  29                    0.52    1.71    0.027
  43. BD (   1) C  28 - C  53        /490. BD*(   1) O   1 - C  27            3.18    1.06    0.052
  43. BD (   1) C  28 - C  53        /511. BD*(   1) C  14 - H  16            1.20    1.43    0.037
  43. BD (   1) C  28 - C  53        /512. BD*(   1) C  14 - C  28            1.89    1.16    0.042
  43. BD (   1) C  28 - C  53        /521. BD*(   1) C  21 - H  22            1.34    1.43    0.039
  43. BD (   1) C  28 - C  53        /523. BD*(   1) C  21 - C  53            1.99    1.14    0.043
  43. BD (   1) C  28 - C  53        /529. BD*(   1) C  27 - C  28            1.76    1.12    0.040
  43. BD (   1) C  28 - C  53        /532. BD*(   1) C  29 - H  30            0.90    1.41    0.032
  43. BD (   1) C  28 - C  53        /534. BD*(   1) C  29 - C  53            2.20    1.15    0.045
  43. BD (   1) C  28 - C  53        /553. BD*(   1) C  53 - H  54            1.98    1.42    0.048
  44. BD (   1) C  29 - H  30        /514. BD*(   1) C  17 - C  29            1.54    1.07    0.036
  44. BD (   1) C  29 - H  30        /515. BD*(   1) C  17 - C  31            4.09    1.06    0.059
  44. BD (   1) C  29 - H  30        /531. BD*(   1) C  28 - C  53            4.76    1.08    0.064
  44. BD (   1) C  29 - H  30        /533. BD*(   1) C  29 - C  36            0.98    1.06    0.029
  44. BD (   1) C  29 - H  30        /534. BD*(   1) C  29 - C  53            1.48    1.07    0.036
  44. BD (   1) C  29 - H  30        /541. BD*(   1) C  36 - H  37            1.93    1.35    0.046
  44. BD (   1) C  29 - H  30        /542. BD*(   1) C  36 - H  38            0.58    1.36    0.025
  45. BD (   1) C  29 - C  36        /240. RY*(   2) C  17                    0.91    1.78    0.036
  45. BD (   1) C  29 - C  36        /369. RY*(   2) C  42                    1.03    1.65    0.037
  45. BD (   1) C  29 - C  36        /421. RY*(   3) C  53                    0.63    1.75    0.030
  45. BD (   1) C  29 - C  36        /503. BD*(   1) O  11 - C  21            1.00    1.04    0.029
  45. BD (   1) C  29 - C  36        /514. BD*(   1) C  17 - C  29            2.01    1.10    0.042
  45. BD (   1) C  29 - C  36        /516. BD*(   1) C  17 - C  44            2.48    1.09    0.047
  45. BD (   1) C  29 - C  36        /522. BD*(   1) C  21 - C  42            0.56    1.12    0.022
  45. BD (   1) C  29 - C  36        /532. BD*(   1) C  29 - H  30            1.89    1.36    0.045
  45. BD (   1) C  29 - C  36        /534. BD*(   1) C  29 - C  53            1.28    1.10    0.034
  45. BD (   1) C  29 - C  36        /541. BD*(   1) C  36 - H  37            1.68    1.38    0.043
  45. BD (   1) C  29 - C  36        /542. BD*(   1) C  36 - H  38            1.61    1.39    0.042
  45. BD (   1) C  29 - C  36        /543. BD*(   1) C  36 - C  42            1.16    1.12    0.032
  45. BD (   1) C  29 - C  36        /546. BD*(   1) C  42 - H  43            1.50    1.39    0.041
  45. BD (   1) C  29 - C  36        /553. BD*(   1) C  53 - H  54            2.09    1.38    0.048
  46. BD (   1) C  29 - C  53        /241. RY*(   3) C  17                    0.70    1.85    0.032
  46. BD (   1) C  29 - C  53        /262. RY*(   4) C  21                    0.74    1.88    0.034
  46. BD (   1) C  29 - C  53        /299. RY*(   2) C  28                    0.88    1.77    0.036
  46. BD (   1) C  29 - C  53        /347. RY*(   2) C  36                    0.55    1.48    0.026
  46. BD (   1) C  29 - C  53        /498. BD*(   1) O   7 - C  28            2.67    1.01    0.046
  46. BD (   1) C  29 - C  53        /503. BD*(   1) O  11 - C  21            5.44    1.06    0.068
  46. BD (   1) C  29 - C  53        /514. BD*(   1) C  17 - C  29            2.29    1.12    0.045
  46. BD (   1) C  29 - C  53        /517. BD*(   1) C  17 - C  51            1.51    1.10    0.036
  46. BD (   1) C  29 - C  53        /523. BD*(   1) C  21 - C  53            1.68    1.11    0.039
  46. BD (   1) C  29 - C  53        /531. BD*(   1) C  28 - C  53            1.92    1.13    0.042
  46. BD (   1) C  29 - C  53        /532. BD*(   1) C  29 - H  30            1.71    1.38    0.044
  46. BD (   1) C  29 - C  53        /533. BD*(   1) C  29 - C  36            1.17    1.11    0.032
  46. BD (   1) C  29 - C  53        /542. BD*(   1) C  36 - H  38            1.28    1.41    0.038
  46. BD (   1) C  29 - C  53        /553. BD*(   1) C  53 - H  54            2.06    1.39    0.048
  47. BD (   1) C  31 - H  32        /241. RY*(   3) C  17                    0.61    1.85    0.030
  47. BD (   1) C  31 - H  32        /493. BD*(   1) O   5 - C  23            1.84    1.14    0.041
  47. BD (   1) C  31 - H  32        /508. BD*(   1) N  13 - C  27            5.92    1.07    0.072
  47. BD (   1) C  31 - H  32        /509. BD*(   1) N  13 - C  31            1.08    1.18    0.032
  47. BD (   1) C  31 - H  32        /515. BD*(   1) C  17 - C  31            2.30    1.11    0.045
  47. BD (   1) C  31 - H  32        /516. BD*(   1) C  17 - C  44            3.22    1.11    0.054
  48. BD (   1) C  33 - C  39        /269. RY*(   1) C  23                    0.69    1.29    0.027
  48. BD (   1) C  33 - C  39        /273. RY*(   5) C  23                    0.58    1.79    0.029
  48. BD (   1) C  33 - C  39        /278. RY*(   1) C  24                    0.83    1.78    0.035
  48. BD (   1) C  33 - C  39        /380. RY*(   3) C  44                    1.05    1.62    0.037
  48. BD (   1) C  33 - C  39        /399. RY*(   2) C  48                    1.44    1.56    0.043
  48. BD (   1) C  33 - C  39        /493. BD*(   1) O   5 - C  23            0.63    1.15    0.024
  48. BD (   1) C  33 - C  39        /505. BD*(   1) O  12 - C  23            2.00    1.27    0.045
  48. BD (   1) C  33 - C  39        /506. BD*(   2) O  12 - C  23            3.65    0.82    0.051
  48. BD (   1) C  33 - C  39        /524. BD*(   1) C  23 - C  33            1.46    1.12    0.036
  48. BD (   1) C  33 - C  39        /526. BD*(   1) C  24 - H  26            1.91    1.41    0.047
  48. BD (   1) C  33 - C  39        /527. BD*(   1) C  24 - C  39            1.28    1.15    0.035
  48. BD (   1) C  33 - C  39        /537. BD*(   1) C  33 - C  44            2.37    1.12    0.046
  48. BD (   1) C  33 - C  39        /538. BD*(   1) C  33 - C  48            1.58    1.12    0.038
  48. BD (   1) C  33 - C  39        /540. BD*(   1) C  34 - C  44            2.77    1.11    0.050
  48. BD (   1) C  33 - C  39        /544. BD*(   1) C  39 - H  40            1.66    1.42    0.044
  48. BD (   1) C  33 - C  39        /545. BD*(   1) C  39 - H  41            1.41    1.40    0.040
  48. BD (   1) C  33 - C  39        /550. BD*(   1) C  48 - H  49            1.68    1.41    0.044
  49. BD (   1) C  33 - C  44        /240. RY*(   2) C  17                    1.34    1.82    0.045
  49. BD (   1) C  33 - C  44        /336. RY*(   1) C  34                    1.18    1.77    0.041
  49. BD (   1) C  33 - C  44        /357. RY*(   1) C  39                    1.24    1.71    0.042
  49. BD (   1) C  33 - C  44        /398. RY*(   1) C  48                    0.86    1.56    0.033
  49. BD (   1) C  33 - C  44        /492. BD*(   1) O   3 - C  48            2.81    1.06    0.049
  49. BD (   1) C  33 - C  44        /505. BD*(   1) O  12 - C  23            2.56    1.28    0.051
  49. BD (   1) C  33 - C  44        /506. BD*(   2) O  12 - C  23            2.45    0.83    0.042
  49. BD (   1) C  33 - C  44        /514. BD*(   1) C  17 - C  29            2.89    1.14    0.051
  49. BD (   1) C  33 - C  44        /516. BD*(   1) C  17 - C  44            2.63    1.14    0.049
  49. BD (   1) C  33 - C  44        /524. BD*(   1) C  23 - C  33            1.14    1.13    0.032
  49. BD (   1) C  33 - C  44        /530. BD*(   1) C  27 - C  34            1.78    1.11    0.040
  49. BD (   1) C  33 - C  44        /536. BD*(   1) C  33 - C  39            2.14    1.14    0.044
  49. BD (   1) C  33 - C  44        /538. BD*(   1) C  33 - C  48            1.54    1.13    0.037
  49. BD (   1) C  33 - C  44        /540. BD*(   1) C  34 - C  44            1.75    1.12    0.040
  49. BD (   1) C  33 - C  44        /544. BD*(   1) C  39 - H  40            1.50    1.43    0.042
  49. BD (   1) C  33 - C  44        /548. BD*(   1) C  44 - H  45            2.11    1.41    0.049
  50. BD (   1) C  33 - C  48        /145. RY*(   1) O   3                    0.88    1.98    0.038
  50. BD (   1) C  33 - C  48        /269. RY*(   1) C  23                    1.48    1.30    0.039
  50. BD (   1) C  33 - C  48        /337. RY*(   2) C  34                    0.57    1.65    0.028
  50. BD (   1) C  33 - C  48        /358. RY*(   2) C  39                    1.19    1.61    0.039
  50. BD (   1) C  33 - C  48        /380. RY*(   3) C  44                    0.93    1.64    0.035
  50. BD (   1) C  33 - C  48        /493. BD*(   1) O   5 - C  23            3.96    1.17    0.061
  50. BD (   1) C  33 - C  48        /506. BD*(   2) O  12 - C  23            0.65    0.83    0.022
  50. BD (   1) C  33 - C  48        /516. BD*(   1) C  17 - C  44            2.81    1.14    0.051
  50. BD (   1) C  33 - C  48        /524. BD*(   1) C  23 - C  33            1.42    1.14    0.036
  50. BD (   1) C  33 - C  48        /527. BD*(   1) C  24 - C  39            2.75    1.17    0.051
  50. BD (   1) C  33 - C  48        /536. BD*(   1) C  33 - C  39            2.00    1.14    0.043
  50. BD (   1) C  33 - C  48        /537. BD*(   1) C  33 - C  44            2.26    1.14    0.045
  50. BD (   1) C  33 - C  48        /550. BD*(   1) C  48 - H  49            1.29    1.42    0.038
  50. BD (   1) C  33 - C  48        /551. BD*(   1) C  48 - H  50            1.38    1.42    0.040
  51. BD (   1) C  34 - H  35        /289. RY*(   1) C  27                    0.88    1.61    0.034
  51. BD (   1) C  34 - H  35        /379. RY*(   2) C  44                    0.57    1.70    0.028
  51. BD (   1) C  34 - H  35        /490. BD*(   1) O   1 - C  27            1.47    1.02    0.035
  51. BD (   1) C  34 - H  35        /506. BD*(   2) O  12 - C  23            0.77    0.80    0.023
  51. BD (   1) C  34 - H  35        /516. BD*(   1) C  17 - C  44            0.95    1.11    0.029
  51. BD (   1) C  34 - H  35        /529. BD*(   1) C  27 - C  28            3.61    1.08    0.056
  51. BD (   1) C  34 - H  35        /530. BD*(   1) C  27 - C  34            1.33    1.08    0.034
  51. BD (   1) C  34 - H  35        /536. BD*(   1) C  33 - C  39            0.59    1.11    0.023
  51. BD (   1) C  34 - H  35        /540. BD*(   1) C  34 - C  44            1.32    1.09    0.034
  51. BD (   1) C  34 - H  35        /548. BD*(   1) C  44 - H  45            1.34    1.38    0.038
  52. BD (   1) C  34 - C  44        /183. RY*(   1) O   9                    0.77    2.02    0.035
  52. BD (   1) C  34 - C  44        /184. RY*(   2) O   9                    0.58    2.18    0.032
  52. BD (   1) C  34 - C  44        /241. RY*(   3) C  17                    0.57    1.88    0.029
  52. BD (   1) C  34 - C  44        /290. RY*(   2) C  27                    1.29    1.66    0.042
  52. BD (   1) C  34 - C  44        /327. RY*(   1) C  33                    0.75    1.78    0.033
  52. BD (   1) C  34 - C  44        /329. RY*(   3) C  33                    0.84    1.82    0.035
  52. BD (   1) C  34 - C  44        /490. BD*(   1) O   1 - C  27            2.45    1.05    0.045
  52. BD (   1) C  34 - C  44        /500. BD*(   1) O   9 - C  59            2.45    1.05    0.046
  52. BD (   1) C  34 - C  44        /516. BD*(   1) C  17 - C  44            2.20    1.14    0.045
  52. BD (   1) C  34 - C  44        /517. BD*(   1) C  17 - C  51            2.88    1.13    0.051
  52. BD (   1) C  34 - C  44        /530. BD*(   1) C  27 - C  34            1.50    1.11    0.037
  52. BD (   1) C  34 - C  44        /536. BD*(   1) C  33 - C  39            2.86    1.14    0.051
  52. BD (   1) C  34 - C  44        /537. BD*(   1) C  33 - C  44            1.96    1.13    0.042
  52. BD (   1) C  34 - C  44        /539. BD*(   1) C  34 - H  35            1.54    1.39    0.041
  52. BD (   1) C  34 - C  44        /548. BD*(   1) C  44 - H  45            1.88    1.41    0.046
  53. BD (   1) C  36 - H  37        /522. BD*(   1) C  21 - C  42            1.72    1.10    0.039
  53. BD (   1) C  36 - H  37        /532. BD*(   1) C  29 - H  30            1.25    1.34    0.037
  53. BD (   1) C  36 - H  37        /533. BD*(   1) C  29 - C  36            0.96    1.07    0.029
  53. BD (   1) C  36 - H  37        /542. BD*(   1) C  36 - H  38            1.86    1.37    0.045
  53. BD (   1) C  36 - H  37        /543. BD*(   1) C  36 - C  42            1.06    1.09    0.030
  54. BD (   1) C  36 - H  38        /307. RY*(   1) C  29                    0.59    1.73    0.029
  54. BD (   1) C  36 - H  38        /514. BD*(   1) C  17 - C  29            0.76    1.07    0.026
  54. BD (   1) C  36 - H  38        /532. BD*(   1) C  29 - H  30            0.76    1.34    0.029
  54. BD (   1) C  36 - H  38        /533. BD*(   1) C  29 - C  36            1.23    1.07    0.032
  54. BD (   1) C  36 - H  38        /534. BD*(   1) C  29 - C  53            1.76    1.08    0.039
  54. BD (   1) C  36 - H  38        /541. BD*(   1) C  36 - H  37            1.77    1.36    0.044
  54. BD (   1) C  36 - H  38        /543. BD*(   1) C  36 - C  42            1.13    1.09    0.031
  54. BD (   1) C  36 - H  38        /546. BD*(   1) C  42 - H  43            0.50    1.37    0.023
  54. BD (   1) C  36 - H  38        /547. BD*(   1) C  42 - C  46            2.33    1.09    0.045
  55. BD (   1) C  36 - C  42        /259. RY*(   1) C  21                    0.52    1.70    0.027
  55. BD (   1) C  36 - C  42        /388. RY*(   1) C  46                    1.43    1.65    0.044
  55. BD (   1) C  36 - C  42        /501. BD*(   1) O  10 - C  46            3.08    1.03    0.050
  55. BD (   1) C  36 - C  42        /503. BD*(   1) O  11 - C  21            5.37    1.04    0.067
  55. BD (   1) C  36 - C  42        /514. BD*(   1) C  17 - C  29            2.31    1.10    0.045
  55. BD (   1) C  36 - C  42        /522. BD*(   1) C  21 - C  42            1.14    1.12    0.032
  55. BD (   1) C  36 - C  42        /533. BD*(   1) C  29 - C  36            1.31    1.09    0.034
  55. BD (   1) C  36 - C  42        /541. BD*(   1) C  36 - H  37            1.49    1.38    0.041
  55. BD (   1) C  36 - C  42        /542. BD*(   1) C  36 - H  38            1.76    1.39    0.044
  55. BD (   1) C  36 - C  42        /546. BD*(   1) C  42 - H  43            1.74    1.39    0.044
  55. BD (   1) C  36 - C  42        /547. BD*(   1) C  42 - C  46            1.08    1.11    0.031
  56. BD (   1) C  39 - H  40        /527. BD*(   1) C  24 - C  39            1.07    1.10    0.031
  56. BD (   1) C  39 - H  40        /528. BD*(   1) C  24 - C  51            3.20    1.11    0.053
  56. BD (   1) C  39 - H  40        /536. BD*(   1) C  33 - C  39            1.39    1.08    0.035
  56. BD (   1) C  39 - H  40        /537. BD*(   1) C  33 - C  44            4.23    1.07    0.060
  56. BD (   1) C  39 - H  40        /545. BD*(   1) C  39 - H  41            1.77    1.35    0.044
  57. BD (   1) C  39 - H  41        /524. BD*(   1) C  23 - C  33            3.56    1.07    0.056
  57. BD (   1) C  39 - H  41        /525. BD*(   1) C  24 - H  25            3.00    1.36    0.057
  57. BD (   1) C  39 - H  41        /527. BD*(   1) C  24 - C  39            0.86    1.11    0.028
  57. BD (   1) C  39 - H  41        /536. BD*(   1) C  33 - C  39            1.16    1.08    0.032
  57. BD (   1) C  39 - H  41        /544. BD*(   1) C  39 - H  40            1.75    1.37    0.044
  58. BD (   1) C  42 - H  43        /501. BD*(   1) O  10 - C  46            1.80    1.01    0.038
  58. BD (   1) C  42 - H  43        /513. BD*(   1) C  14 - C  46            2.27    1.11    0.045
  58. BD (   1) C  42 - H  43        /522. BD*(   1) C  21 - C  42            1.10    1.09    0.031
  58. BD (   1) C  42 - H  43        /523. BD*(   1) C  21 - C  53            2.70    1.06    0.048
  58. BD (   1) C  42 - H  43        /533. BD*(   1) C  29 - C  36            2.00    1.06    0.041
  58. BD (   1) C  42 - H  43        /543. BD*(   1) C  36 - C  42            1.07    1.09    0.031
  58. BD (   1) C  42 - H  43        /547. BD*(   1) C  42 - C  46            1.11    1.09    0.031
  59. BD (   1) C  42 - C  46        /192. RY*(   1) O  10                    1.22    1.97    0.044
  59. BD (   1) C  42 - C  46        /229. RY*(   2) C  14                    0.76    1.49    0.030
  59. BD (   1) C  42 - C  46        /230. RY*(   3) C  14                    0.62    1.44    0.027
  59. BD (   1) C  42 - C  46        /346. RY*(   1) C  36                    2.04    1.80    0.054
  59. BD (   1) C  42 - C  46        /511. BD*(   1) C  14 - H  16            1.63    1.41    0.043
  59. BD (   1) C  42 - C  46        /513. BD*(   1) C  14 - C  46            1.50    1.16    0.037
  59. BD (   1) C  42 - C  46        /521. BD*(   1) C  21 - H  22            1.81    1.40    0.045
  59. BD (   1) C  42 - C  46        /522. BD*(   1) C  21 - C  42            1.55    1.14    0.038
  59. BD (   1) C  42 - C  46        /542. BD*(   1) C  36 - H  38            1.32    1.41    0.039
  59. BD (   1) C  42 - C  46        /543. BD*(   1) C  36 - C  42            1.46    1.14    0.036
  59. BD (   1) C  42 - C  46        /546. BD*(   1) C  42 - H  43            1.66    1.41    0.043
  59. BD (   1) C  42 - C  46        /549. BD*(   1) C  46 - H  47            1.20    1.41    0.037
  60. BD (   1) C  44 - H  45        /499. BD*(   1) O   9 - C  34            2.34    0.99    0.043
  60. BD (   1) C  44 - H  45        /515. BD*(   1) C  17 - C  31            2.82    1.08    0.049
  60. BD (   1) C  44 - H  45        /516. BD*(   1) C  17 - C  44            1.98    1.08    0.041
  60. BD (   1) C  44 - H  45        /524. BD*(   1) C  23 - C  33            3.21    1.08    0.053
  60. BD (   1) C  44 - H  45        /530. BD*(   1) C  27 - C  34            0.83    1.06    0.027
  60. BD (   1) C  44 - H  45        /537. BD*(   1) C  33 - C  44            1.92    1.08    0.041
  60. BD (   1) C  44 - H  45        /539. BD*(   1) C  34 - H  35            0.93    1.34    0.031
  60. BD (   1) C  44 - H  45        /540. BD*(   1) C  34 - C  44            1.19    1.07    0.032
  61. BD (   1) C  46 - H  47        /228. RY*(   1) C  14                    0.71    1.71    0.031
  61. BD (   1) C  46 - H  47        /510. BD*(   1) C  14 - H  15            2.07    1.37    0.048
  61. BD (   1) C  46 - H  47        /513. BD*(   1) C  14 - C  46            1.21    1.13    0.033
  61. BD (   1) C  46 - H  47        /522. BD*(   1) C  21 - C  42            2.62    1.11    0.048
  61. BD (   1) C  46 - H  47        /547. BD*(   1) C  42 - C  46            0.74    1.10    0.026
  62. BD (   1) C  48 - H  49        /536. BD*(   1) C  33 - C  39            3.56    1.10    0.056
  62. BD (   1) C  48 - H  49        /538. BD*(   1) C  33 - C  48            0.99    1.10    0.030
  62. BD (   1) C  48 - H  49        /551. BD*(   1) C  48 - H  50            1.47    1.38    0.040
  63. BD (   1) C  48 - H  50        /146. RY*(   2) O   3                    0.51    2.20    0.030
  63. BD (   1) C  48 - H  50        /491. BD*(   1) O   3 - H   4            1.94    1.48    0.048
  63. BD (   1) C  48 - H  50        /524. BD*(   1) C  23 - C  33            4.09    1.09    0.061
  63. BD (   1) C  48 - H  50        /538. BD*(   1) C  33 - C  48            1.31    1.09    0.034
  63. BD (   1) C  48 - H  50        /550. BD*(   1) C  48 - H  49            1.41    1.38    0.039
  64. BD (   1) C  51 - H  52        /240. RY*(   2) C  17                    0.71    1.77    0.032
  64. BD (   1) C  51 - H  52        /515. BD*(   1) C  17 - C  31            4.22    1.09    0.061
  64. BD (   1) C  51 - H  52        /517. BD*(   1) C  17 - C  51            1.44    1.08    0.035
  64. BD (   1) C  51 - H  52        /525. BD*(   1) C  24 - H  25            2.99    1.37    0.057
  64. BD (   1) C  51 - H  52        /528. BD*(   1) C  24 - C  51            0.96    1.13    0.029
  65. BD (   1) C  53 - H  54        /300. RY*(   3) C  28                    0.62    1.70    0.029
  65. BD (   1) C  53 - H  54        /498. BD*(   1) O   7 - C  28            2.06    0.97    0.040
  65. BD (   1) C  53 - H  54        /512. BD*(   1) C  14 - C  28            2.88    1.09    0.050
  65. BD (   1) C  53 - H  54        /522. BD*(   1) C  21 - C  42            2.32    1.10    0.045
  65. BD (   1) C  53 - H  54        /523. BD*(   1) C  21 - C  53            1.24    1.07    0.033
  65. BD (   1) C  53 - H  54        /531. BD*(   1) C  28 - C  53            1.38    1.09    0.035
  65. BD (   1) C  53 - H  54        /533. BD*(   1) C  29 - C  36            2.73    1.07    0.048
  65. BD (   1) C  53 - H  54        /534. BD*(   1) C  29 - C  53            1.41    1.08    0.035
  66. BD (   1) C  55 - H  56        /503. BD*(   1) O  11 - C  21            3.29    1.05    0.053
  66. BD (   1) C  55 - H  56        /555. BD*(   1) C  55 - H  57            1.37    1.39    0.039
  66. BD (   1) C  55 - H  56        /556. BD*(   1) C  55 - H  58            1.26    1.38    0.037
  67. BD (   1) C  55 - H  57        /503. BD*(   1) O  11 - C  21            0.54    1.05    0.021
  67. BD (   1) C  55 - H  57        /554. BD*(   1) C  55 - H  56            1.43    1.39    0.040
  67. BD (   1) C  55 - H  57        /556. BD*(   1) C  55 - H  58            0.95    1.38    0.032
  68. BD (   1) C  55 - H  58        /503. BD*(   1) O  11 - C  21            0.61    1.05    0.023
  68. BD (   1) C  55 - H  58        /554. BD*(   1) C  55 - H  56            1.34    1.39    0.039
  68. BD (   1) C  55 - H  58        /555. BD*(   1) C  55 - H  57            0.97    1.39    0.033
  69. BD (   1) C  59 - H  60        /499. BD*(   1) O   9 - C  34            3.26    1.02    0.052
  69. BD (   1) C  59 - H  60        /558. BD*(   1) C  59 - H  61            1.26    1.39    0.037
  69. BD (   1) C  59 - H  60        /559. BD*(   1) C  59 - H  62            1.33    1.39    0.038
  70. BD (   1) C  59 - H  61        /499. BD*(   1) O   9 - C  34            0.73    1.02    0.024
  70. BD (   1) C  59 - H  61        /557. BD*(   1) C  59 - H  60            1.32    1.40    0.038
  70. BD (   1) C  59 - H  61        /559. BD*(   1) C  59 - H  62            1.14    1.39    0.036
  71. BD (   1) C  59 - H  62        /557. BD*(   1) C  59 - H  60            1.44    1.40    0.040
  71. BD (   1) C  59 - H  62        /558. BD*(   1) C  59 - H  61            1.16    1.39    0.036
  72. BD (   1) C  63 - H  64        /501. BD*(   1) O  10 - C  46            3.25    1.04    0.052
  72. BD (   1) C  63 - H  64        /561. BD*(   1) C  63 - H  65            1.30    1.38    0.038
  72. BD (   1) C  63 - H  64        /562. BD*(   1) C  63 - H  66            1.25    1.38    0.037
  73. BD (   1) C  63 - H  65        /560. BD*(   1) C  63 - H  64            1.34    1.39    0.039
  73. BD (   1) C  63 - H  65        /562. BD*(   1) C  63 - H  66            0.97    1.38    0.033
  74. BD (   1) C  63 - H  66        /501. BD*(   1) O  10 - C  46            0.52    1.04    0.021
  74. BD (   1) C  63 - H  66        /560. BD*(   1) C  63 - H  64            1.35    1.39    0.039
  74. BD (   1) C  63 - H  66        /561. BD*(   1) C  63 - H  65            0.96    1.39    0.033
  75. BD (   1) C  67 - H  68        /495. BD*(   1) O   6 - C  51            0.60    1.04    0.022
  75. BD (   1) C  67 - H  68        /564. BD*(   1) C  67 - H  69            1.00    1.39    0.033
  75. BD (   1) C  67 - H  68        /565. BD*(   1) C  67 - H  70            1.33    1.40    0.039
  76. BD (   1) C  67 - H  69        /495. BD*(   1) O   6 - C  51            0.55    1.04    0.021
  76. BD (   1) C  67 - H  69        /563. BD*(   1) C  67 - H  68            1.03    1.38    0.034
  76. BD (   1) C  67 - H  69        /565. BD*(   1) C  67 - H  70            1.46    1.40    0.040
  77. BD (   1) C  67 - H  70        /495. BD*(   1) O   6 - C  51            3.30    1.04    0.052
  77. BD (   1) C  67 - H  70        /563. BD*(   1) C  67 - H  68            1.28    1.38    0.038
  77. BD (   1) C  67 - H  70        /564. BD*(   1) C  67 - H  69            1.35    1.39    0.039
  78. BD (   1) C  71 - H  72        /519. BD*(   1) C  18 - H  20            2.93    1.35    0.056
  78. BD (   1) C  71 - H  72        /520. BD*(   1) C  18 - C  71            0.82    1.10    0.027
  78. BD (   1) C  71 - H  72        /567. BD*(   1) C  71 - H  73            1.54    1.36    0.041
  78. BD (   1) C  71 - H  72        /568. BD*(   1) C  71 - H  74            1.55    1.37    0.041
  79. BD (   1) C  71 - H  73        /507. BD*(   1) N  13 - C  18            6.00    1.05    0.071
  79. BD (   1) C  71 - H  73        /520. BD*(   1) C  18 - C  71            0.78    1.11    0.026
  79. BD (   1) C  71 - H  73        /566. BD*(   1) C  71 - H  72            1.47    1.37    0.040
  79. BD (   1) C  71 - H  73        /568. BD*(   1) C  71 - H  74            1.46    1.38    0.040
  80. BD (   1) C  71 - H  74        /518. BD*(   1) C  18 - H  19            2.93    1.36    0.056
  80. BD (   1) C  71 - H  74        /520. BD*(   1) C  18 - C  71            0.77    1.10    0.026
  80. BD (   1) C  71 - H  74        /566. BD*(   1) C  71 - H  72            1.49    1.37    0.040
  80. BD (   1) C  71 - H  74        /567. BD*(   1) C  71 - H  73            1.56    1.36    0.041
  81. CR (   1) O   1                /144. RY*(   1) H   2                    0.56   19.55    0.094
  81. CR (   1) O   1                /289. RY*(   1) C  27                    2.03   19.99    0.180
  81. CR (   1) O   1                /290. RY*(   2) C  27                    1.44   20.00    0.152
  82. CR (   1) O   3                /154. RY*(   1) H   4                    0.65   19.52    0.101
  82. CR (   1) O   3                /398. RY*(   1) C  48                    0.94   19.90    0.122
  83. CR (   1) O   5                /270. RY*(   2) C  23                    3.73   20.31    0.246
  83. CR (   1) O   5                /272. RY*(   4) C  23                    0.53   20.63    0.093
  83. CR (   1) O   5                /317. RY*(   1) C  31                    0.69   20.11    0.105
  83. CR (   1) O   5                /524. BD*(   1) C  23 - C  33            0.53   19.55    0.093
  84. CR (   1) O   6                /410. RY*(   2) C  51                    1.51   20.12    0.156
  84. CR (   1) O   6                /467. RY*(   3) C  67                    0.72   19.76    0.107
  85. CR (   1) O   7                /182. RY*(   1) H   8                    0.73   19.61    0.107
  85. CR (   1) O   7                /298. RY*(   1) C  28                    2.31   20.02    0.192
  86. CR (   1) O   9                /336. RY*(   1) C  34                    0.79   20.19    0.113
  86. CR (   1) O   9                /338. RY*(   3) C  34                    0.87   20.16    0.118
  86. CR (   1) O   9                /443. RY*(   3) C  59                    0.53   19.89    0.091
  87. CR (   1) O  10                /388. RY*(   1) C  46                    1.05   20.08    0.130
  88. CR (   1) O  11                /259. RY*(   1) C  21                    1.41   20.13    0.151
  88. CR (   1) O  11                /260. RY*(   2) C  21                    0.59   20.22    0.097
  88. CR (   1) O  11                /431. RY*(   3) C  55                    0.57   19.74    0.095
  89. CR (   1) O  12                /269. RY*(   1) C  23                    7.99   19.62    0.355
  89. CR (   1) O  12                /524. BD*(   1) C  23 - C  33            0.81   19.45    0.114
  90. CR (   1) N  13                /249. RY*(   2) C  18                    0.55   15.42    0.082
  90. CR (   1) N  13                /250. RY*(   3) C  18                    0.63   15.42    0.088
  90. CR (   1) N  13                /289. RY*(   1) C  27                    1.15   15.26    0.118
  90. CR (   1) N  13                /290. RY*(   2) C  27                    1.41   15.27    0.131
  90. CR (   1) N  13                /318. RY*(   2) C  31                    1.53   15.24    0.136
  90. CR (   1) N  13                /319. RY*(   3) C  31                    0.94   15.34    0.107
  90. CR (   1) N  13                /320. RY*(   4) C  31                    0.68   15.48    0.092
  91. CR (   1) C  14                /237. RY*(   1) H  15                    0.91   10.57    0.087
  91. CR (   1) C  14                /238. RY*(   1) H  16                    0.73   10.63    0.079
  91. CR (   1) C  14                /299. RY*(   2) C  28                    0.90   11.22    0.090
  91. CR (   1) C  14                /390. RY*(   3) C  46                    0.62   11.34    0.075
  91. CR (   1) C  14                /510. BD*(   1) C  14 - H  15            0.79   10.85    0.083
  91. CR (   1) C  14                /511. BD*(   1) C  14 - H  16            0.75   10.85    0.081
  92. CR (   1) C  17                /310. RY*(   4) C  29                    0.97   11.34    0.094
  92. CR (   1) C  17                /380. RY*(   3) C  44                    0.68   11.14    0.078
  92. CR (   1) C  17                /412. RY*(   4) C  51                    0.86   11.49    0.089
  93. CR (   1) C  18                /257. RY*(   1) H  19                    0.82   10.68    0.084
  93. CR (   1) C  18                /258. RY*(   1) H  20                    0.71   10.61    0.077
  93. CR (   1) C  18                /479. RY*(   3) C  71                    0.64   10.93    0.075
  93. CR (   1) C  18                /508. BD*(   1) N  13 - C  27            0.89   10.58    0.088
  93. CR (   1) C  18                /509. BD*(   1) N  13 - C  31            0.86   10.69    0.086
  93. CR (   1) C  18                /518. BD*(   1) C  18 - H  19            0.92   10.91    0.090
  93. CR (   1) C  18                /519. BD*(   1) C  18 - H  20            0.87   10.91    0.087
  94. CR (   1) C  21                /268. RY*(   1) H  22                    0.69   10.65    0.076
  94. CR (   1) C  21                /503. BD*(   1) O  11 - C  21            1.25   10.61    0.103
  94. CR (   1) C  21                /504. BD*(   1) O  11 - C  55            0.89   10.62    0.087
  94. CR (   1) C  21                /521. BD*(   1) C  21 - H  22            0.98   10.95    0.093
  95. CR (   1) C  23                /328. RY*(   2) C  33                    1.18   11.46    0.104
  95. CR (   1) C  23                /494. BD*(   1) O   5 - C  31            1.38   10.55    0.112
  95. CR (   1) C  23                /524. BD*(   1) C  23 - C  33            0.60   10.77    0.073
  96. CR (   1) C  24                /287. RY*(   1) H  25                    0.82   10.58    0.083
  96. CR (   1) C  24                /288. RY*(   1) H  26                    0.74   10.55    0.079
  96. CR (   1) C  24                /411. RY*(   3) C  51                    0.72   11.41    0.081
  96. CR (   1) C  24                /525. BD*(   1) C  24 - H  25            0.67   10.86    0.077
  96. CR (   1) C  24                /526. BD*(   1) C  24 - H  26            0.58   10.86    0.071
  97. CR (   1) C  27                /300. RY*(   3) C  28                    0.87   11.36    0.089
  97. CR (   1) C  27                /301. RY*(   4) C  28                    0.73   11.61    0.082
  97. CR (   1) C  27                /337. RY*(   2) C  34                    0.73   11.24    0.081
  97. CR (   1) C  27                /490. BD*(   1) O   1 - C  27            0.81   10.65    0.084
  97. CR (   1) C  27                /507. BD*(   1) N  13 - C  18            0.78   10.72    0.082
  97. CR (   1) C  27                /509. BD*(   1) N  13 - C  31            0.91   10.80    0.089
  97. CR (   1) C  27                /529. BD*(   1) C  27 - C  28            0.75   10.71    0.081
  98. CR (   1) C  28                /230. RY*(   3) C  14                    0.57   11.02    0.071
  98. CR (   1) C  28                /291. RY*(   3) C  27                    0.95   11.31    0.093
  98. CR (   1) C  28                /292. RY*(   4) C  27                    0.84   11.51    0.088
  98. CR (   1) C  28                /421. RY*(   3) C  53                    0.86   11.35    0.088
  98. CR (   1) C  28                /498. BD*(   1) O   7 - C  28            0.99   10.60    0.092
  98. CR (   1) C  28                /529. BD*(   1) C  27 - C  28            0.54   10.68    0.069
  99. CR (   1) C  29                /239. RY*(   1) C  17                    0.59   11.33    0.073
  99. CR (   1) C  29                /316. RY*(   1) H  30                    0.74   10.66    0.079
  99. CR (   1) C  29                /348. RY*(   3) C  36                    0.60   11.12    0.073
  99. CR (   1) C  29                /420. RY*(   2) C  53                    0.59   11.20    0.073
  99. CR (   1) C  29                /532. BD*(   1) C  29 - H  30            1.28   10.89    0.106
 100. CR (   1) C  31                /241. RY*(   3) C  17                    0.99   11.46    0.095
 100. CR (   1) C  31                /326. RY*(   1) H  32                    0.98   10.72    0.091
 100. CR (   1) C  31                /493. BD*(   1) O   5 - C  23            0.67   10.74    0.077
 100. CR (   1) C  31                /494. BD*(   1) O   5 - C  31            2.78   10.48    0.158
 100. CR (   1) C  31                /507. BD*(   1) N  13 - C  18            1.00   10.69    0.093
 100. CR (   1) C  31                /508. BD*(   1) N  13 - C  27            1.31   10.68    0.107
 100. CR (   1) C  31                /515. BD*(   1) C  17 - C  31            0.91   10.71    0.089
 100. CR (   1) C  31                /535. BD*(   1) C  31 - H  32            0.92   10.99    0.090
 101. CR (   1) C  33                /270. RY*(   2) C  23                    1.01   11.41    0.096
 101. CR (   1) C  33                /274. RY*(   6) C  23                    0.52   11.68    0.069
 101. CR (   1) C  33                /379. RY*(   2) C  44                    0.66   11.25    0.077
 101. CR (   1) C  33                /400. RY*(   3) C  48                    0.60   11.25    0.073
 101. CR (   1) C  33                /505. BD*(   1) O  12 - C  23            0.50   10.80    0.067
 102. CR (   1) C  34                /290. RY*(   2) C  27                    0.60   11.20    0.074
 102. CR (   1) C  34                /291. RY*(   3) C  27                    1.10   11.29    0.099
 102. CR (   1) C  34                /345. RY*(   1) H  35                    0.79   10.78    0.082
 102. CR (   1) C  34                /380. RY*(   3) C  44                    0.74   11.18    0.081
 102. CR (   1) C  34                /499. BD*(   1) O   9 - C  34            1.12   10.58    0.098
 102. CR (   1) C  34                /500. BD*(   1) O   9 - C  59            0.83   10.60    0.084
 102. CR (   1) C  34                /539. BD*(   1) C  34 - H  35            1.31   10.93    0.107
 103. CR (   1) C  36                /308. RY*(   2) C  29                    0.61   11.14    0.074
 103. CR (   1) C  36                /355. RY*(   1) H  37                    0.81   10.67    0.083
 103. CR (   1) C  36                /356. RY*(   1) H  38                    0.81   10.62    0.083
 103. CR (   1) C  36                /541. BD*(   1) C  36 - H  37            0.66   10.86    0.076
 103. CR (   1) C  36                /542. BD*(   1) C  36 - H  38            0.58   10.87    0.071
 104. CR (   1) C  39                /329. RY*(   3) C  33                    0.89   11.27    0.089
 104. CR (   1) C  39                /366. RY*(   1) H  40                    0.82   10.56    0.083
 104. CR (   1) C  39                /367. RY*(   1) H  41                    0.74   10.56    0.079
 104. CR (   1) C  39                /544. BD*(   1) C  39 - H  40            0.66   10.88    0.076
 104. CR (   1) C  39                /545. BD*(   1) C  39 - H  41            0.67   10.86    0.076
 105. CR (   1) C  42                /262. RY*(   4) C  21                    0.80   11.37    0.085
 105. CR (   1) C  42                /377. RY*(   1) H  43                    0.84   10.59    0.084
 105. CR (   1) C  42                /391. RY*(   4) C  46                    0.74   11.46    0.082
 105. CR (   1) C  42                /546. BD*(   1) C  42 - H  43            0.73   10.90    0.080
 106. CR (   1) C  44                /239. RY*(   1) C  17                    0.87   11.33    0.089
 106. CR (   1) C  44                /327. RY*(   1) C  33                    0.68   11.26    0.078
 106. CR (   1) C  44                /337. RY*(   2) C  34                    0.51   11.13    0.067
 106. CR (   1) C  44                /378. RY*(   1) C  44                    0.51   11.29    0.068
 106. CR (   1) C  44                /387. RY*(   1) H  45                    0.86   10.62    0.085
 106. CR (   1) C  44                /548. BD*(   1) C  44 - H  45            0.74   10.89    0.080
 107. CR (   1) C  46                /230. RY*(   3) C  14                    0.67   10.98    0.077
 107. CR (   1) C  46                /370. RY*(   3) C  42                    0.80   11.19    0.085
 107. CR (   1) C  46                /397. RY*(   1) H  47                    0.77   10.80    0.081
 107. CR (   1) C  46                /501. BD*(   1) O  10 - C  46            1.03   10.60    0.094
 107. CR (   1) C  46                /502. BD*(   1) O  10 - C  63            0.85   10.62    0.085
 107. CR (   1) C  46                /549. BD*(   1) C  46 - H  47            1.10   10.95    0.099
 108. CR (   1) C  48                /327. RY*(   1) C  33                    0.64   11.29    0.076
 108. CR (   1) C  48                /407. RY*(   1) H  49                    0.78   10.74    0.082
 108. CR (   1) C  48                /408. RY*(   1) H  50                    0.72   10.61    0.078
 108. CR (   1) C  48                /492. BD*(   1) O   3 - C  48            1.80   10.58    0.123
 108. CR (   1) C  48                /550. BD*(   1) C  48 - H  49            0.88   10.93    0.088
 108. CR (   1) C  48                /551. BD*(   1) C  48 - H  50            0.83   10.93    0.085
 109. CR (   1) C  51                /240. RY*(   2) C  17                    0.53   11.35    0.069
 109. CR (   1) C  51                /241. RY*(   3) C  17                    0.52   11.41    0.069
 109. CR (   1) C  51                /280. RY*(   3) C  24                    0.62   11.20    0.074
 109. CR (   1) C  51                /418. RY*(   1) H  52                    0.67   10.69    0.076
 109. CR (   1) C  51                /495. BD*(   1) O   6 - C  51            1.04   10.60    0.094
 109. CR (   1) C  51                /496. BD*(   1) O   6 - C  67            0.84   10.62    0.084
 109. CR (   1) C  51                /552. BD*(   1) C  51 - H  52            1.18   10.93    0.102
 110. CR (   1) C  53                /261. RY*(   3) C  21                    0.67   11.44    0.078
 110. CR (   1) C  53                /299. RY*(   2) C  28                    0.64   11.26    0.076
 110. CR (   1) C  53                /300. RY*(   3) C  28                    1.05   11.23    0.097
 110. CR (   1) C  53                /308. RY*(   2) C  29                    0.57   11.17    0.072
 110. CR (   1) C  53                /428. RY*(   1) H  54                    0.83   10.64    0.084
 110. CR (   1) C  53                /514. BD*(   1) C  17 - C  29            0.53   10.61    0.067
 110. CR (   1) C  53                /553. BD*(   1) C  53 - H  54            0.75   10.89    0.081
 111. CR (   1) C  55                /438. RY*(   1) H  56                    0.71   10.53    0.077
 111. CR (   1) C  55                /439. RY*(   1) H  57                    0.73   10.64    0.079
 111. CR (   1) C  55                /440. RY*(   1) H  58                    0.62   10.56    0.073
 111. CR (   1) C  55                /503. BD*(   1) O  11 - C  21            1.14   10.55    0.098
 111. CR (   1) C  55                /504. BD*(   1) O  11 - C  55            1.74   10.56    0.121
 111. CR (   1) C  55                /555. BD*(   1) C  55 - H  57            0.55   10.90    0.069
 111. CR (   1) C  55                /556. BD*(   1) C  55 - H  58            0.53   10.88    0.068
 112. CR (   1) C  59                /450. RY*(   1) H  60                    0.77   10.54    0.080
 112. CR (   1) C  59                /451. RY*(   1) H  61                    0.72   10.61    0.078
 112. CR (   1) C  59                /452. RY*(   1) H  62                    0.71   10.64    0.078
 112. CR (   1) C  59                /499. BD*(   1) O   9 - C  34            1.04   10.53    0.094
 112. CR (   1) C  59                /500. BD*(   1) O   9 - C  59            2.01   10.54    0.130
 112. CR (   1) C  59                /557. BD*(   1) C  59 - H  60            0.50   10.91    0.066
 112. CR (   1) C  59                /558. BD*(   1) C  59 - H  61            0.55   10.90    0.069
 112. CR (   1) C  59                /559. BD*(   1) C  59 - H  62            0.56   10.90    0.070
 113. CR (   1) C  63                /462. RY*(   1) H  64                    0.73   10.53    0.078
 113. CR (   1) C  63                /463. RY*(   1) H  65                    0.66   10.60    0.075
 113. CR (   1) C  63                /464. RY*(   1) H  66                    0.65   10.57    0.074
 113. CR (   1) C  63                /501. BD*(   1) O  10 - C  46            1.05   10.55    0.095
 113. CR (   1) C  63                /502. BD*(   1) O  10 - C  63            1.74   10.56    0.121
 113. CR (   1) C  63                /561. BD*(   1) C  63 - H  65            0.53   10.89    0.068
 113. CR (   1) C  63                /562. BD*(   1) C  63 - H  66            0.53   10.89    0.068
 114. CR (   1) C  67                /474. RY*(   1) H  68                    0.65   10.62    0.074
 114. CR (   1) C  67                /475. RY*(   1) H  69                    0.67   10.59    0.075
 114. CR (   1) C  67                /476. RY*(   1) H  70                    0.74   10.53    0.079
 114. CR (   1) C  67                /495. BD*(   1) O   6 - C  51            1.11   10.54    0.097
 114. CR (   1) C  67                /496. BD*(   1) O   6 - C  67            1.75   10.56    0.122
 114. CR (   1) C  67                /563. BD*(   1) C  67 - H  68            0.54   10.89    0.069
 114. CR (   1) C  67                /564. BD*(   1) C  67 - H  69            0.52   10.89    0.067
 115. CR (   1) C  71                /251. RY*(   4) C  18                    0.82   11.22    0.086
 115. CR (   1) C  71                /486. RY*(   1) H  72                    0.82   10.54    0.083
 115. CR (   1) C  71                /487. RY*(   1) H  73                    0.71   10.49    0.077
 115. CR (   1) C  71                /488. RY*(   1) H  74                    0.85   10.56    0.085
 116. LP (   1) O   1                /289. RY*(   1) C  27                    3.44    1.57    0.066
 116. LP (   1) O   1                /290. RY*(   2) C  27                    1.59    1.59    0.045
 116. LP (   1) O   1                /508. BD*(   1) N  13 - C  27            1.75    1.03    0.038
 116. LP (   1) O   1                /529. BD*(   1) C  27 - C  28            5.53    1.05    0.069
 117. LP (   2) O   1                /293. RY*(   5) C  27                    0.97    2.55    0.045
 117. LP (   2) O   1                /508. BD*(   1) N  13 - C  27            7.06    0.84    0.069
 117. LP (   2) O   1                /519. BD*(   1) C  18 - H  20            0.69    1.17    0.026
 117. LP (   2) O   1                /529. BD*(   1) C  27 - C  28            0.63    0.86    0.021
 117. LP (   2) O   1                /530. BD*(   1) C  27 - C  34            9.21    0.86    0.079
 117. LP (   2) O   1                /540. BD*(   1) C  34 - C  44            1.28    0.86    0.030
 118. LP (   1) O   3                /398. RY*(   1) C  48                    0.61    1.48    0.027
 118. LP (   1) O   3                /401. RY*(   4) C  48                    0.90    1.76    0.036
 118. LP (   1) O   3                /538. BD*(   1) C  33 - C  48            1.46    1.06    0.035
 118. LP (   1) O   3                /550. BD*(   1) C  48 - H  49            1.69    1.34    0.043
 118. LP (   1) O   3                /551. BD*(   1) C  48 - H  50            3.04    1.34    0.057
 119. LP (   2) O   3                /398. RY*(   1) C  48                    0.70    1.27    0.027
 119. LP (   2) O   3                /402. RY*(   5) C  48                    1.04    2.31    0.044
 119. LP (   2) O   3                /537. BD*(   1) C  33 - C  44            0.69    0.85    0.022
 119. LP (   2) O   3                /538. BD*(   1) C  33 - C  48            8.04    0.85    0.074
 119. LP (   2) O   3                /550. BD*(   1) C  48 - H  49            5.68    1.13    0.072
 120. LP (   1) O   5                /270. RY*(   2) C  23                    4.11    1.81    0.078
 120. LP (   1) O   5                /317. RY*(   1) C  31                    0.72    1.61    0.031
 120. LP (   1) O   5                /318. RY*(   2) C  31                    0.61    1.54    0.028
 120. LP (   1) O   5                /505. BD*(   1) O  12 - C  23            3.15    1.20    0.055
 120. LP (   1) O   5                /506. BD*(   2) O  12 - C  23            1.19    0.75    0.028
 120. LP (   1) O   5                /515. BD*(   1) C  17 - C  31            3.47    1.05    0.054
 120. LP (   1) O   5                /524. BD*(   1) C  23 - C  33            9.28    1.05    0.089
 120. LP (   1) O   5                /535. BD*(   1) C  31 - H  32            0.98    1.34    0.032
 121. LP (   2) O   5                /271. RY*(   3) C  23                    3.10    2.29    0.080
 121. LP (   2) O   5                /276. RY*(   8) C  23                    0.57    2.25    0.034
 121. LP (   2) O   5                /505. BD*(   1) O  12 - C  23            5.85    1.00    0.071
 121. LP (   2) O   5                /506. BD*(   2) O  12 - C  23           50.64    0.54    0.148
 121. LP (   2) O   5                /509. BD*(   1) N  13 - C  31            6.43    0.92    0.072
 121. LP (   2) O   5                /535. BD*(   1) C  31 - H  32            1.44    1.13    0.038
 122. LP (   1) O   6                /410. RY*(   2) C  51                    1.75    1.67    0.049
 122. LP (   1) O   6                /465. RY*(   1) C  67                    1.26    1.99    0.045
 122. LP (   1) O   6                /552. BD*(   1) C  51 - H  52            3.14    1.34    0.058
 122. LP (   1) O   6                /563. BD*(   1) C  67 - H  68            1.17    1.35    0.036
 122. LP (   1) O   6                /564. BD*(   1) C  67 - H  69            0.53    1.36    0.024
 122. LP (   1) O   6                /565. BD*(   1) C  67 - H  70            2.50    1.37    0.052
 123. LP (   2) O   6                /412. RY*(   4) C  51                    0.53    1.68    0.027
 123. LP (   2) O   6                /413. RY*(   5) C  51                    1.22    2.37    0.049
 123. LP (   2) O   6                /466. RY*(   2) C  67                    1.96    2.38    0.062
 123. LP (   2) O   6                /516. BD*(   1) C  17 - C  44            0.66    0.83    0.021
 123. LP (   2) O   6                /517. BD*(   1) C  17 - C  51            3.25    0.82    0.046
 123. LP (   2) O   6                /527. BD*(   1) C  24 - C  39            1.19    0.86    0.029
 123. LP (   2) O   6                /528. BD*(   1) C  24 - C  51            7.69    0.87    0.074
 123. LP (   2) O   6                /543. BD*(   1) C  36 - C  42            0.98    0.86    0.026
 123. LP (   2) O   6                /552. BD*(   1) C  51 - H  52            0.81    1.09    0.027
 123. LP (   2) O   6                /563. BD*(   1) C  67 - H  68            5.68    1.11    0.072
 123. LP (   2) O   6                /564. BD*(   1) C  67 - H  69            5.99    1.11    0.074
 124. LP (   1) O   7                /298. RY*(   1) C  28                    4.07    1.63    0.073
 124. LP (   1) O   7                /512. BD*(   1) C  14 - C  28            1.63    1.10    0.038
 124. LP (   1) O   7                /513. BD*(   1) C  14 - C  46            0.62    1.13    0.024
 124. LP (   1) O   7                /529. BD*(   1) C  27 - C  28            1.96    1.06    0.041
 124. LP (   1) O   7                /531. BD*(   1) C  28 - C  53            1.50    1.09    0.036
 125. LP (   2) O   7                /302. RY*(   5) C  28                    0.80    2.64    0.041
 125. LP (   2) O   7                /489. BD*(   1) O   1 - H   2            1.37    1.20    0.037
 125. LP (   2) O   7                /508. BD*(   1) N  13 - C  27            1.34    0.82    0.030
 125. LP (   2) O   7                /529. BD*(   1) C  27 - C  28            6.04    0.83    0.063
 125. LP (   2) O   7                /531. BD*(   1) C  28 - C  53            6.62    0.87    0.068
 125. LP (   2) O   7                /534. BD*(   1) C  29 - C  53            0.96    0.86    0.026
 126. LP (   1) O   9                /336. RY*(   1) C  34                    0.66    1.73    0.030
 126. LP (   1) O   9                /337. RY*(   2) C  34                    0.60    1.60    0.028
 126. LP (   1) O   9                /338. RY*(   3) C  34                    1.21    1.70    0.041
 126. LP (   1) O   9                /441. RY*(   1) C  59                    0.62    1.74    0.029
 126. LP (   1) O   9                /443. RY*(   3) C  59                    0.65    1.43    0.027
 126. LP (   1) O   9                /497. BD*(   1) O   7 - H   8            0.89    1.46    0.032
 126. LP (   1) O   9                /539. BD*(   1) C  34 - H  35            2.09    1.35    0.047
 126. LP (   1) O   9                /540. BD*(   1) C  34 - C  44            0.90    1.08    0.028
 126. LP (   1) O   9                /557. BD*(   1) C  59 - H  60            2.29    1.37    0.050
 126. LP (   1) O   9                /559. BD*(   1) C  59 - H  62            1.34    1.36    0.038
 127. LP (   2) O   9                /340. RY*(   5) C  34                    1.40    2.57    0.054
 127. LP (   2) O   9                /442. RY*(   2) C  59                    1.33    2.24    0.050
 127. LP (   2) O   9                /497. BD*(   1) O   7 - H   8            2.82    1.22    0.053
 127. LP (   2) O   9                /508. BD*(   1) N  13 - C  27            0.99    0.82    0.025
 127. LP (   2) O   9                /530. BD*(   1) C  27 - C  34            9.10    0.83    0.078
 127. LP (   2) O   9                /539. BD*(   1) C  34 - H  35            2.22    1.11    0.045
 127. LP (   2) O   9                /540. BD*(   1) C  34 - C  44            1.85    0.84    0.035
 127. LP (   2) O   9                /558. BD*(   1) C  59 - H  61            6.42    1.13    0.077
 127. LP (   2) O   9                /559. BD*(   1) C  59 - H  62            3.45    1.12    0.056
 128. LP (   1) O  10                /388. RY*(   1) C  46                    1.13    1.63    0.039
 128. LP (   1) O  10                /389. RY*(   2) C  46                    0.71    1.71    0.031
 128. LP (   1) O  10                /390. RY*(   3) C  46                    0.76    1.85    0.034
 128. LP (   1) O  10                /453. RY*(   1) C  63                    1.15    1.95    0.043
 128. LP (   1) O  10                /512. BD*(   1) C  14 - C  28            0.50    1.09    0.021
 128. LP (   1) O  10                /513. BD*(   1) C  14 - C  46            0.93    1.12    0.029
 128. LP (   1) O  10                /549. BD*(   1) C  46 - H  47            2.44    1.36    0.052
 128. LP (   1) O  10                /560. BD*(   1) C  63 - H  64            2.41    1.36    0.051
 128. LP (   1) O  10                /561. BD*(   1) C  63 - H  65            0.52    1.35    0.024
 128. LP (   1) O  10                /562. BD*(   1) C  63 - H  66            1.21    1.35    0.036
 129. LP (   2) O  10                /391. RY*(   4) C  46                    0.52    1.68    0.027
 129. LP (   2) O  10                /392. RY*(   5) C  46                    1.20    2.22    0.047
 129. LP (   2) O  10                /454. RY*(   2) C  63                    1.84    2.34    0.059
 129. LP (   2) O  10                /513. BD*(   1) C  14 - C  46            1.08    0.87    0.028
 129. LP (   2) O  10                /543. BD*(   1) C  36 - C  42            0.74    0.84    0.023
 129. LP (   2) O  10                /547. BD*(   1) C  42 - C  46            9.36    0.84    0.079
 129. LP (   2) O  10                /549. BD*(   1) C  46 - H  47            3.28    1.11    0.054
 129. LP (   2) O  10                /561. BD*(   1) C  63 - H  65            6.44    1.10    0.076
 129. LP (   2) O  10                /562. BD*(   1) C  63 - H  66            5.40    1.10    0.070
 130. LP (   1) O  11                /259. RY*(   1) C  21                    1.49    1.68    0.045
 130. LP (   1) O  11                /260. RY*(   2) C  21                    1.27    1.77    0.043
 130. LP (   1) O  11                /429. RY*(   1) C  55                    1.22    1.84    0.043
 130. LP (   1) O  11                /521. BD*(   1) C  21 - H  22            1.95    1.35    0.046
 130. LP (   1) O  11                /522. BD*(   1) C  21 - C  42            1.24    1.09    0.033
 130. LP (   1) O  11                /523. BD*(   1) C  21 - C  53            0.95    1.06    0.028
 130. LP (   1) O  11                /554. BD*(   1) C  55 - H  56            2.50    1.36    0.052
 130. LP (   1) O  11                /556. BD*(   1) C  55 - H  58            1.29    1.35    0.037
 131. LP (   2) O  11                /263. RY*(   5) C  21                    1.10    2.40    0.047
 131. LP (   2) O  11                /430. RY*(   2) C  55                    1.93    2.34    0.061
 131. LP (   2) O  11                /521. BD*(   1) C  21 - H  22            4.97    1.11    0.067
 131. LP (   2) O  11                /523. BD*(   1) C  21 - C  53           11.22    0.82    0.086
 131. LP (   2) O  11                /555. BD*(   1) C  55 - H  57            6.27    1.11    0.076
 131. LP (   2) O  11                /556. BD*(   1) C  55 - H  58            5.41    1.10    0.070
 132. LP (   1) O  12                /269. RY*(   1) C  23                   18.70    1.37    0.143
 132. LP (   1) O  12                /491. BD*(   1) O   3 - H   4            0.55    1.58    0.027
 132. LP (   1) O  12                /493. BD*(   1) O   5 - C  23            0.62    1.23    0.025
 132. LP (   1) O  12                /524. BD*(   1) C  23 - C  33            3.67    1.20    0.060
 133. LP (   2) O  12                /270. RY*(   2) C  23                    3.32    1.56    0.066
 133. LP (   2) O  12                /272. RY*(   4) C  23                    1.58    1.88    0.050
 133. LP (   2) O  12                /274. RY*(   6) C  23                    2.19    1.83    0.059
 133. LP (   2) O  12                /491. BD*(   1) O   3 - H   4            2.27    1.19    0.048
 133. LP (   2) O  12                /493. BD*(   1) O   5 - C  23           37.16    0.83    0.159
 133. LP (   2) O  12                /494. BD*(   1) O   5 - C  31            0.98    0.57    0.021
 133. LP (   2) O  12                /524. BD*(   1) C  23 - C  33           18.63    0.80    0.111
 133. LP (   2) O  12                /537. BD*(   1) C  33 - C  44            0.61    0.80    0.020
 134. LP (   1) N  13                /249. RY*(   2) C  18                    1.55    1.44    0.044
 134. LP (   1) N  13                /293. RY*(   5) C  27                    0.79    2.45    0.041
 134. LP (   1) N  13                /321. RY*(   5) C  31                    1.73    2.38    0.060
 134. LP (   1) N  13                /490. BD*(   1) O   1 - C  27            4.48    0.69    0.052
 134. LP (   1) N  13                /494. BD*(   1) O   5 - C  31           41.56    0.54    0.136
 134. LP (   1) N  13                /498. BD*(   1) O   7 - C  28            1.74    0.67    0.032
 134. LP (   1) N  13                /499. BD*(   1) O   9 - C  34            0.73    0.68    0.021
 134. LP (   1) N  13                /515. BD*(   1) C  17 - C  31            1.28    0.77    0.029
 134. LP (   1) N  13                /518. BD*(   1) C  18 - H  19            1.56    1.07    0.038
 134. LP (   1) N  13                /519. BD*(   1) C  18 - H  20            1.87    1.06    0.042
 134. LP (   1) N  13                /520. BD*(   1) C  18 - C  71            8.93    0.81    0.079
 134. LP (   1) N  13                /529. BD*(   1) C  27 - C  28            7.36    0.75    0.069
 134. LP (   1) N  13                /530. BD*(   1) C  27 - C  34            2.76    0.75    0.042
 134. LP (   1) N  13                /535. BD*(   1) C  31 - H  32            2.65    1.05    0.049
 494. BD*(   1) O   5 - C  31        /156. RY*(   2) O   5                    1.01    1.32    0.122
 494. BD*(   1) O   5 - C  31        /317. RY*(   1) C  31                    0.89    0.79    0.087
 494. BD*(   1) O   5 - C  31        /321. RY*(   5) C  31                    0.50    1.84    0.101
 494. BD*(   1) O   5 - C  31        /493. BD*(   1) O   5 - C  23            3.70    0.26    0.081
 494. BD*(   1) O   5 - C  31        /514. BD*(   1) C  17 - C  29            1.15    0.24    0.049
 494. BD*(   1) O   5 - C  31        /516. BD*(   1) C  17 - C  44            0.56    0.23    0.034
 494. BD*(   1) O   5 - C  31        /524. BD*(   1) C  23 - C  33            0.72    0.23    0.035
 506. BD*(   2) O  12 - C  23        /211. RY*(   2) O  12                    1.28    1.08    0.104
 506. BD*(   2) O  12 - C  23        /269. RY*(   1) C  23                    0.71    0.47    0.049
 506. BD*(   2) O  12 - C  23        /271. RY*(   3) C  23                    1.24    1.75    0.129
 506. BD*(   2) O  12 - C  23        /276. RY*(   8) C  23                    0.81    1.71    0.104
 506. BD*(   2) O  12 - C  23        /494. BD*(   1) O   5 - C  31            1.87    0.08    0.026
 506. BD*(   2) O  12 - C  23        /505. BD*(   1) O  12 - C  23           14.64    0.46    0.205
 506. BD*(   2) O  12 - C  23        /536. BD*(   1) C  33 - C  39            1.29    0.31    0.052
 506. BD*(   2) O  12 - C  23        /537. BD*(   1) C  33 - C  44            0.83    0.31    0.041


 Natural Bond Orbitals (Summary):

                                                            Principal Delocalizations
           NBO                        Occupancy    Energy   (geminal,vicinal,remote)
 ====================================================================================
 Molecular unit  1  (C25H39NO9)
     1. BD (   1) O   1 - H   2          1.99020    -0.95374  508(v),289(v),292(v)
     2. BD (   1) O   1 - C  27          1.99015    -0.95922  540(v),531(v),509(v),298(v)
                                                    489(g),530(g),289(g),529(g)
     3. BD (   1) O   3 - H   4          1.99498    -0.93747  551(v),399(v),403(v)
     4. BD (   1) O   3 - C  48          1.99520    -0.88426  537(v)
     5. BD (   1) O   5 - C  23          1.99441    -1.05019  317(v),538(v),327(v),270(g)
     6. BD (   1) O   5 - C  31          1.98205    -0.83239  505(v),270(v),514(v),506(v)
                                                    274(v),275(v)
     7. BD (   1) O   6 - C  51          1.98898    -0.89150  516(v),527(v),565(v),467(v)
                                                    239(v),517(g)
     8. BD (   1) O   6 - C  67          1.99214    -0.86763  517(v),409(v),552(v)
     9. BD (   1) O   7 - H   8          1.99196    -0.94665  298(v),512(v),230(r),303(v)
    10. BD (   1) O   7 - C  28          1.98685    -0.90437  508(v),513(v),534(v),497(g)
    11. BD (   1) O   9 - C  34          1.98895    -0.90944  508(v),516(v),557(v)
    12. BD (   1) O   9 - C  59          1.99280    -0.86903  540(v),336(v)
    13. BD (   1) O  10 - C  46          1.98801    -0.87142  512(v),560(v),543(v),368(v)
    14. BD (   1) O  10 - C  63          1.99271    -0.84919  513(v),389(v),388(v)
    15. BD (   1) O  11 - C  21          1.99088    -0.89478  554(v),543(v),534(v),431(v)
    16. BD (   1) O  11 - C  55          1.99200    -0.85305  522(v),262(v)
    17. BD (   1) O  12 - C  23          1.99417    -1.09457  269(g),494(v),524(g),327(v)
    18. BD (   2) O  12 - C  23          1.99141    -0.56027  537(v),536(v),494(v),506(g)
                                                    524(g)
    19. BD (   1) N  13 - C  18          1.98053    -0.77714  515(v),509(g),508(g),490(v)
                                                    317(v),530(v),567(v),290(v)
                                                    477(v)
    20. BD (   1) N  13 - C  27          1.97549    -0.80840  509(g),499(v),498(v),318(v)
                                                    507(g),529(g),489(v),300(v)
                                                    248(v),535(v),530(g)
    21. BD (   1) N  13 - C  31          1.98003    -0.86679  508(g),507(g),515(g),517(v)
                                                    289(v),240(v),248(v),490(v)
                                                    535(g),157(v),290(v)
    22. BD (   1) C  14 - H  15          1.97041    -0.59463  529(v),498(v),501(v),549(v)
                                                    511(g),512(g),513(g)
    23. BD (   1) C  14 - H  16          1.97772    -0.60453  547(v),531(v),510(g),513(g)
                                                    512(g),549(v)
    24. BD (   1) C  14 - C  28          1.96716    -0.66471  530(v),501(v),529(g),531(g)
                                                    289(v),511(g),510(g),497(v)
                                                    553(v),513(g),388(v),419(v)
                                                    174(v)
    25. BD (   1) C  14 - C  46          1.97386    -0.66248  502(v),511(g),498(v),510(g)
                                                    549(g),546(v),512(g),547(g)
                                                    298(v),193(v),369(v)
    26. BD (   1) C  17 - C  29          1.95413    -0.66699  494(v),528(v),516(g),515(g)
                                                    537(v),517(g),532(g),534(g)
                                                    533(g),318(v),523(v),379(v)
                                                    409(v),410(v),543(v),347(v)
    27. BD (   1) C  17 - C  31          1.96393    -0.70563  507(v),548(v),535(g),516(g)
                                                    514(g),509(g),517(g),409(v)
                                                    307(v),552(v),381(v),532(v)
                                                    155(v),378(v),220(v)
    28. BD (   1) C  17 - C  44          1.95317    -0.67168  495(v),537(g),538(v),535(v)
                                                    514(g),533(v),548(g),517(g)
                                                    308(v),515(g),540(g),499(v)
                                                    328(v),319(v),494(v),410(v)
                                                    337(v)
    29. BD (   1) C  17 - C  51          1.95964    -0.67461  534(v),509(v),514(g),516(g)
                                                    540(v),515(g),496(v),528(g)
                                                    526(v),278(v),307(v),552(g)
                                                    308(v),317(v),165(v),164(v)
                                                    378(v)
    30. BD (   1) C  18 - H  19          1.98297    -0.62254  509(v),568(v),519(g),520(g)
                                                    478(v)
    31. BD (   1) C  18 - H  20          1.98283    -0.62487  508(v),566(v),518(g),520(g)
                                                    478(v)
    32. BD (   1) C  18 - C  71          1.98892    -0.65388  518(g),568(g),566(g),567(g)
                                                    519(g),219(v),507(g)
    33. BD (   1) C  21 - H  22          1.98060    -0.62806  547(v),531(v),522(g),523(g)
    34. BD (   1) C  21 - C  42          1.96946    -0.65560  553(v),504(v),546(g),541(v)
                                                    521(g),523(g),547(g),549(v)
                                                    348(v),543(g),202(v),420(v)
                                                    389(v),533(v)
    35. BD (   1) C  21 - C  53          1.96615    -0.64760  514(v),546(v),529(v),534(g)
                                                    531(g),553(g),522(g),521(g)
                                                    309(v),299(v),201(v),368(v)
                                                    533(v),370(v),300(v)
    36. BD (   1) C  23 - C  33          1.97419    -0.72928  545(v),548(v),210(v),537(g)
                                                    505(g),551(v),536(g),155(v)
                                                    538(g),378(v),399(v),358(v)
                                                    398(v)
    37. BD (   1) C  24 - H  25          1.97940    -0.61509  545(v),552(v),526(g),528(g)
                                                    527(g),495(v)
    38. BD (   1) C  24 - H  26          1.97601    -0.61644  517(v),536(v),525(g),528(g)
                                                    527(g)
    39. BD (   1) C  24 - C  39          1.97170    -0.65360  495(v),538(v),526(g),544(g)
                                                    536(g),545(g),525(g),528(g)
                                                    409(v)
    40. BD (   1) C  24 - C  51          1.97860    -0.68157  517(g),544(v),514(v),526(g)
                                                    525(g),552(g),527(g),357(v)
                                                    164(v),496(v),239(v)
    41. BD (   1) C  27 - C  28          1.96685    -0.70201  336(v),531(g),523(v),219(v)
                                                    512(g),228(v),530(g),420(v)
                                                    508(g),509(v),539(v),173(v)
                                                    510(v),507(v),135(v)
    42. BD (   1) C  27 - C  34          1.97220    -0.70576  507(v),299(v),512(v),540(g)
                                                    529(g),539(g),135(v),537(v)
                                                    379(v),183(v),508(g),220(v)
                                                    500(v)
    43. BD (   1) C  28 - C  53          1.96690    -0.68209  490(v),534(g),523(g),553(g)
                                                    512(g),291(v),529(g),259(v)
                                                    521(v),511(v),307(v),532(v)
                                                    173(v),308(v)
    44. BD (   1) C  29 - H  30          1.96859    -0.60331  531(v),515(v),541(v),514(g)
                                                    534(g),533(g),542(v)
    45. BD (   1) C  29 - C  36          1.97380    -0.63484  516(v),553(v),514(g),532(g)
                                                    541(g),542(g),546(v),534(g)
                                                    543(g),369(v),503(r),240(v)
                                                    421(v),522(v)
    46. BD (   1) C  29 - C  53          1.96058    -0.65104  503(v),498(v),514(g),553(g)
                                                    531(g),532(g),523(g),517(v)
                                                    542(v),533(g),299(v),262(v)
                                                    241(v),347(v)
    47. BD (   1) C  31 - H  32          1.97453    -0.65069  508(v),516(v),515(g),493(v)
                                                    509(g),241(v)
    48. BD (   1) C  33 - C  39          1.94922    -0.66558  506(v),540(v),537(g),505(v)
                                                    526(v),550(v),544(g),538(g)
                                                    524(g),399(v),545(g),527(g)
                                                    380(v),278(v),269(v),493(v)
                                                    273(v)
    49. BD (   1) C  33 - C  44          1.95347    -0.67567  514(v),492(v),506(v),516(g)
                                                    505(v),536(g),548(g),530(v)
                                                    540(g),538(g),544(v),240(v)
                                                    357(v),336(v),524(g),398(v)
    50. BD (   1) C  33 - C  48          1.96486    -0.68003  493(v),516(v),527(v),537(g)
                                                    536(g),269(v),524(g),551(g)
                                                    550(g),358(v),380(v),145(v)
                                                    506(v),337(r)
    51. BD (   1) C  34 - H  35          1.97673    -0.64641  529(v),490(v),530(g),548(v)
                                                    540(g),516(v),289(v),506(r)
                                                    536(r),379(v)
    52. BD (   1) C  34 - C  44          1.96412    -0.67694  517(v),536(v),500(v),490(v)
                                                    516(g),537(g),548(g),539(g)
                                                    530(g),290(v),329(v),183(v)
                                                    327(v),184(v),241(v)
    53. BD (   1) C  36 - H  37          1.98355    -0.61279  542(g),522(v),532(v),543(g)
                                                    533(g),494(r)
    54. BD (   1) C  36 - H  38          1.98190    -0.60960  547(v),541(g),534(v),533(g)
                                                    543(g),514(v),532(v),307(v)
    55. BD (   1) C  36 - C  42          1.96507    -0.63243  503(v),501(v),514(v),542(g)
                                                    546(g),541(g),388(v),533(g)
                                                    522(g),547(g),259(v)
    56. BD (   1) C  39 - H  40          1.97800    -0.61414  537(v),528(v),545(g),536(g)
                                                    527(g)
    57. BD (   1) C  39 - H  41          1.97840    -0.61905  524(v),525(v),544(g),536(g)
                                                    527(g)
    58. BD (   1) C  42 - H  43          1.97384    -0.60713  523(v),513(v),533(v),501(v)
                                                    547(g),522(g),543(g)
    59. BD (   1) C  42 - C  46          1.97467    -0.65737  346(v),521(v),546(g),511(v)
                                                    522(g),513(g),543(g),542(v)
                                                    192(v),549(g),229(v),230(v)
    60. BD (   1) C  44 - H  45          1.97125    -0.62346  524(v),515(v),499(v),516(g)
                                                    537(g),540(g),539(v),530(v)
    61. BD (   1) C  46 - H  47          1.98366    -0.62333  522(v),510(v),513(g),547(g)
                                                    228(v)
    62. BD (   1) C  48 - H  49          1.98647    -0.63885  536(v),551(g),538(g)
    63. BD (   1) C  48 - H  50          1.98408    -0.63587  524(v),491(v),550(g),538(g)
                                                    146(v)
    64. BD (   1) C  51 - H  52          1.97931    -0.63363  515(v),525(v),517(g),528(g)
                                                    240(v)
    65. BD (   1) C  53 - H  54          1.97052    -0.61394  512(v),533(v),522(v),498(v)
                                                    534(g),531(g),523(g),300(v)
    66. BD (   1) C  55 - H  56          1.99157    -0.63889  503(v),555(g),556(g)
    67. BD (   1) C  55 - H  57          1.99617    -0.63975  554(g),556(g),503(v)
    68. BD (   1) C  55 - H  58          1.99634    -0.64068  554(g),555(g),503(v)
    69. BD (   1) C  59 - H  60          1.99149    -0.65418  499(v),559(g),558(g)
    70. BD (   1) C  59 - H  61          1.99601    -0.65641  557(g),559(g),499(v)
    71. BD (   1) C  59 - H  62          1.99589    -0.65769  557(g),558(g)
    72. BD (   1) C  63 - H  64          1.99158    -0.63910  501(v),561(g),562(g)
    73. BD (   1) C  63 - H  65          1.99631    -0.64056  560(g),562(g)
    74. BD (   1) C  63 - H  66          1.99657    -0.64039  560(g),561(g),501(v)
    75. BD (   1) C  67 - H  68          1.99638    -0.65022  565(g),564(g),495(v)
    76. BD (   1) C  67 - H  69          1.99596    -0.64900  565(g),563(g),495(v)
    77. BD (   1) C  67 - H  70          1.99136    -0.64751  495(v),564(g),563(g)
    78. BD (   1) C  71 - H  72          1.98853    -0.60492  519(v),568(g),567(g),520(g)
    79. BD (   1) C  71 - H  73          1.98280    -0.60980  507(v),566(g),568(g),520(g)
    80. BD (   1) C  71 - H  74          1.98788    -0.60591  518(v),567(g),566(g),520(g)
    81. CR (   1) O   1                  1.99970   -19.02415  289(v),290(v),144(v)
    82. CR (   1) O   3                  1.99974   -19.02100  398(v),154(v)
    83. CR (   1) O   5                  1.99963   -19.09683  270(v),317(v),524(v),272(v)
    84. CR (   1) O   6                  1.99974   -19.06910  410(v),467(v)
    85. CR (   1) O   7                  1.99972   -19.01209  298(v),182(v)
    86. CR (   1) O   9                  1.99974   -19.09246  338(v),336(v),443(v)
    87. CR (   1) O  10                  1.99974   -19.05768  388(v)
    88. CR (   1) O  11                  1.99973   -19.05947  259(v),260(v),431(v)
    89. CR (   1) O  12                  1.99970   -18.99393  269(v),524(v)
    90. CR (   1) N  13                  1.99912   -14.29326  318(v),290(v),289(v),319(v)
                                                    320(v),250(v),249(v)
    91. CR (   1) C  14                  1.99897   -10.10275  237(v),299(v),510(g),511(g)
                                                    238(v),390(v)
    92. CR (   1) C  17                  1.99891   -10.18734  310(v),412(v),380(v)
    93. CR (   1) C  18                  1.99908   -10.15998  518(g),508(v),519(g),509(v)
                                                    257(v),258(v),479(v)
    94. CR (   1) C  21                  1.99882   -10.20186  503(g),521(g),504(v),268(v)
    95. CR (   1) C  23                  1.99909   -10.31762  494(v),328(v),524(g)
    96. CR (   1) C  24                  1.99909   -10.11810  287(v),288(v),411(v),525(g)
                                                    526(g)
    97. CR (   1) C  27                  1.99872   -10.27685  509(v),300(v),490(g),507(v)
                                                    529(g),337(v),301(v)
    98. CR (   1) C  28                  1.99877   -10.23770  498(g),291(v),421(v),292(v)
                                                    230(v),529(g)
    99. CR (   1) C  29                  1.99901   -10.15610  532(g),316(v),348(v),239(v)
                                                    420(v)
   100. CR (   1) C  31                  1.99866   -10.25236  494(g),508(v),507(v),241(v)
                                                    326(v),515(g),535(g),493(v)
   101. CR (   1) C  33                  1.99895   -10.19658  270(v),379(v),400(v),274(v)
                                                    505(v)
   102. CR (   1) C  34                  1.99873   -10.22066  539(g),499(g),291(v),500(v)
                                                    345(v),380(v),290(v)
   103. CR (   1) C  36                  1.99913   -10.11504  355(v),356(v),541(g),308(v)
                                                    542(g)
   104. CR (   1) C  39                  1.99908   -10.12702  329(v),366(v),367(v),545(g)
                                                    544(g)
   105. CR (   1) C  42                  1.99901   -10.13948  377(v),262(v),391(v),546(g)
   106. CR (   1) C  44                  1.99896   -10.16038  239(v),387(v),548(g),327(v)
                                                    378(g),337(v)
   107. CR (   1) C  46                  1.99888   -10.19879  549(g),501(g),502(v),370(v)
                                                    397(v),230(v)
   108. CR (   1) C  48                  1.99885   -10.18851  492(g),550(g),551(g),407(v)
                                                    408(v),327(v)
   109. CR (   1) C  51                  1.99884   -10.20862  552(g),495(g),496(v),418(v)
                                                    280(v),240(v),241(v)
   110. CR (   1) C  53                  1.99892   -10.14297  300(v),428(v),553(g),261(v)
                                                    299(v),308(v),514(v)
   111. CR (   1) C  55                  1.99901   -10.14514  504(g),503(v),439(v),438(v)
                                                    440(v),555(g),556(g)
   112. CR (   1) C  59                  1.99898   -10.16489  500(g),499(v),450(v),451(v)
                                                    452(v),559(g),558(g),557(g)
   113. CR (   1) C  63                  1.99902   -10.14515  502(g),501(v),462(v),463(v)
                                                    464(v),562(g),561(g)
   114. CR (   1) C  67                  1.99902   -10.15503  496(g),495(v),476(v),475(v)
                                                    474(v),563(g),564(g)
   115. CR (   1) C  71                  1.99919   -10.07340  488(v),486(v),251(v),487(v)
   116. LP (   1) O   1                  1.97054    -0.61139  529(v),289(v),508(v),290(v)
   117. LP (   2) O   1                  1.94594    -0.41760  530(v),508(v),540(r),293(v)
                                                    519(r),529(v)
   118. LP (   1) O   3                  1.98307    -0.60378  551(v),550(v),538(v),401(v)
                                                    398(v)
   119. LP (   2) O   3                  1.96508    -0.38852  538(v),550(v),402(v),398(v)
                                                    537(r)
   120. LP (   1) O   5                  1.95585    -0.59529  524(v),270(v),515(v),505(v)
                                                    506(v),535(v),317(v),318(v)
   121. LP (   2) O   5                  1.77610    -0.38983  506(v),509(v),505(v),271(v)
                                                    535(v),276(v)
   122. LP (   1) O   6                  1.97349    -0.61852  552(v),565(v),410(v),465(v)
                                                    563(v),564(v)
   123. LP (   2) O   6                  1.94135    -0.37424  528(v),564(v),563(v),517(v)
                                                    466(v),413(v),527(r),543(r)
                                                    552(v),516(r),412(v)
   124. LP (   1) O   7                  1.97810    -0.61861  298(v),529(v),512(v),531(v)
                                                    513(r)
   125. LP (   2) O   7                  1.95207    -0.39161  531(v),529(v),489(r),508(r)
                                                    534(r),302(v)
   126. LP (   1) O   9                  1.97289    -0.63302  557(v),539(v),559(v),338(v)
                                                    540(v),497(r),336(v),443(v)
                                                    441(v),337(v)
   127. LP (   2) O   9                  1.93656    -0.39342  530(v),558(v),559(v),497(r)
                                                    539(v),540(v),340(v),442(v)
                                                    508(r)
   128. LP (   1) O  10                  1.97505    -0.61023  549(v),560(v),562(v),453(v)
                                                    388(v),513(v),390(v),389(v)
                                                    561(v)
   129. LP (   2) O  10                  1.94071    -0.35919  547(v),561(v),562(v),549(v)
                                                    454(v),392(v),513(v),543(r)
                                                    391(v)
   130. LP (   1) O  11                  1.97133    -0.60708  554(v),521(v),259(v),556(v)
                                                    260(v),522(v),429(v),523(v)
   131. LP (   2) O  11                  1.93708    -0.36444  523(v),555(v),556(v),521(v)
                                                    430(v),263(v)
   132. LP (   1) O  12                  1.97247    -0.74483  269(v),524(v),493(v),491(r)
   133. LP (   2) O  12                  1.86419    -0.34598  493(v),524(v),270(v),491(r)
                                                    274(v),272(v),494(r),537(r)
   134. LP (   1) N  13                  1.80217    -0.31161  494(v),520(v),529(v),490(v)
                                                    530(v),535(v),519(v),321(v)
                                                    498(r),518(v),249(v),515(v)
                                                    293(v),499(r)
   135. RY*(   1) O   1                  0.00290     1.27656   
   136. RY*(   2) O   1                  0.00111     1.48106   
   137. RY*(   3) O   1                  0.00060     1.77884   
   138. RY*(   4) O   1                  0.00012     1.24899   
   139. RY*(   5) O   1                  0.00006     2.91935   
   140. RY*(   6) O   1                  0.00002     2.91106   
   141. RY*(   7) O   1                  0.00001     2.96766   
   142. RY*(   8) O   1                  0.00002     2.91053   
   143. RY*(   9) O   1                  0.00001     3.04040   
   144. RY*(   1) H   2                  0.00340     0.52364   
   145. RY*(   1) O   3                  0.00175     1.30409   
   146. RY*(   2) O   3                  0.00072     1.56641   
   147. RY*(   3) O   3                  0.00016     1.66529   
   148. RY*(   4) O   3                  0.00009     1.58380   
   149. RY*(   5) O   3                  0.00002     3.10736   
   150. RY*(   6) O   3                  0.00001     2.27520   
   151. RY*(   7) O   3                  0.00000     2.70556   
   152. RY*(   8) O   3                  0.00000     2.72845   
   153. RY*(   9) O   3                  0.00000     3.15967   
   154. RY*(   1) H   4                  0.00289     0.49571   
   155. RY*(   1) O   5                  0.00320     1.64157   
   156. RY*(   2) O   5                  0.00193     1.55287   
   157. RY*(   3) O   5                  0.00147     1.33054   
   158. RY*(   4) O   5                  0.00051     2.14393   
   159. RY*(   5) O   5                  0.00013     2.96514   
   160. RY*(   6) O   5                  0.00005     2.82275   
   161. RY*(   7) O   5                  0.00002     2.89684   
   162. RY*(   8) O   5                  0.00002     2.85352   
   163. RY*(   9) O   5                  0.00001     2.79815   
   164. RY*(   1) O   6                  0.00287     1.40705   
   165. RY*(   2) O   6                  0.00187     1.47173   
   166. RY*(   3) O   6                  0.00039     2.04033   
   167. RY*(   4) O   6                  0.00019     2.71160   
   168. RY*(   5) O   6                  0.00017     2.23064   
   169. RY*(   6) O   6                  0.00006     2.59803   
   170. RY*(   7) O   6                  0.00003     2.80104   
   171. RY*(   8) O   6                  0.00001     2.86065   
   172. RY*(   9) O   6                  0.00001     2.76428   
   173. RY*(   1) O   7                  0.00280     1.27737   
   174. RY*(   2) O   7                  0.00169     1.49203   
   175. RY*(   3) O   7                  0.00072     1.75224   
   176. RY*(   4) O   7                  0.00014     1.48155   
   177. RY*(   5) O   7                  0.00003     3.00323   
   178. RY*(   6) O   7                  0.00001     2.96302   
   179. RY*(   7) O   7                  0.00001     2.79568   
   180. RY*(   8) O   7                  0.00001     2.97280   
   181. RY*(   9) O   7                  0.00001     2.80927   
   182. RY*(   1) H   8                  0.00330     0.59766   
   183. RY*(   1) O   9                  0.00277     1.34510   
   184. RY*(   2) O   9                  0.00184     1.49828   
   185. RY*(   3) O   9                  0.00043     1.89854   
   186. RY*(   4) O   9                  0.00025     2.29898   
   187. RY*(   5) O   9                  0.00019     2.75302   
   188. RY*(   6) O   9                  0.00007     2.54166   
   189. RY*(   7) O   9                  0.00003     2.85568   
   190. RY*(   8) O   9                  0.00002     2.78986   
   191. RY*(   9) O   9                  0.00001     2.78690   
   192. RY*(   1) O  10                  0.00273     1.31618   
   193. RY*(   2) O  10                  0.00203     1.45578   
   194. RY*(   3) O  10                  0.00035     2.12103   
   195. RY*(   4) O  10                  0.00020     2.01789   
   196. RY*(   5) O  10                  0.00017     2.74730   
   197. RY*(   6) O  10                  0.00007     2.67779   
   198. RY*(   7) O  10                  0.00002     2.97288   
   199. RY*(   8) O  10                  0.00001     2.82019   
   200. RY*(   9) O  10                  0.00001     2.67862   
   201. RY*(   1) O  11                  0.00256     1.34825   
   202. RY*(   2) O  11                  0.00213     1.43074   
   203. RY*(   3) O  11                  0.00037     2.15728   
   204. RY*(   4) O  11                  0.00018     2.17744   
   205. RY*(   5) O  11                  0.00015     2.58720   
   206. RY*(   6) O  11                  0.00007     2.80160   
   207. RY*(   7) O  11                  0.00005     2.61555   
   208. RY*(   8) O  11                  0.00001     2.79639   
   209. RY*(   9) O  11                  0.00002     2.93054   
   210. RY*(   1) O  12                  0.00228     1.32572   
   211. RY*(   2) O  12                  0.00073     1.22986   
   212. RY*(   3) O  12                  0.00045     1.81898   
   213. RY*(   4) O  12                  0.00013     1.25868   
   214. RY*(   5) O  12                  0.00003     3.17137   
   215. RY*(   6) O  12                  0.00001     2.98053   
   216. RY*(   7) O  12                  0.00000     2.78564   
   217. RY*(   8) O  12                  0.00000     2.93893   
   218. RY*(   9) O  12                  0.00001     2.97093   
   219. RY*(   1) N  13                  0.00634     1.23055   
   220. RY*(   2) N  13                  0.00232     1.63958   
   221. RY*(   3) N  13                  0.00091     1.61286   
   222. RY*(   4) N  13                  0.00054     1.71314   
   223. RY*(   5) N  13                  0.00049     2.63031   
   224. RY*(   6) N  13                  0.00027     2.38524   
   225. RY*(   7) N  13                  0.00022     2.49540   
   226. RY*(   8) N  13                  0.00017     2.48463   
   227. RY*(   9) N  13                  0.00005     2.63348   
   228. RY*(   1) C  14                  0.00694     1.08264   
   229. RY*(   2) C  14                  0.00425     0.83674   
   230. RY*(   3) C  14                  0.00364     0.77840   
   231. RY*(   4) C  14                  0.00183     1.17896   
   232. RY*(   5) C  14                  0.00035     2.09105   
   233. RY*(   6) C  14                  0.00016     2.31575   
   234. RY*(   7) C  14                  0.00009     2.39032   
   235. RY*(   8) C  14                  0.00006     2.32838   
   236. RY*(   9) C  14                  0.00005     2.14446   
   237. RY*(   1) H  15                  0.00397     0.46233   
   238. RY*(   1) H  16                  0.00412     0.53003   
   239. RY*(   1) C  17                  0.00491     1.17154   
   240. RY*(   2) C  17                  0.00461     1.14109   
   241. RY*(   3) C  17                  0.00332     1.20382   
   242. RY*(   4) C  17                  0.00136     1.25318   
   243. RY*(   5) C  17                  0.00061     2.14733   
   244. RY*(   6) C  17                  0.00042     2.10585   
   245. RY*(   7) C  17                  0.00039     2.31997   
   246. RY*(   8) C  17                  0.00026     2.34559   
   247. RY*(   9) C  17                  0.00019     2.36572   
   248. RY*(   1) C  18                  0.00554     0.98166   
   249. RY*(   2) C  18                  0.00277     1.12897   
   250. RY*(   3) C  18                  0.00177     1.12274   
   251. RY*(   4) C  18                  0.00108     1.14759   
   252. RY*(   5) C  18                  0.00043     2.08239   
   253. RY*(   6) C  18                  0.00037     2.25675   
   254. RY*(   7) C  18                  0.00020     1.62415   
   255. RY*(   8) C  18                  0.00007     2.18127   
   256. RY*(   9) C  18                  0.00002     2.10675   
   257. RY*(   1) H  19                  0.00284     0.52238   
   258. RY*(   1) H  20                  0.00217     0.45373   
   259. RY*(   1) C  21                  0.00627     1.07074   
   260. RY*(   2) C  21                  0.00418     1.15900   
   261. RY*(   3) C  21                  0.00315     1.30119   
   262. RY*(   4) C  21                  0.00224     1.22917   
   263. RY*(   5) C  21                  0.00114     2.03683   
   264. RY*(   6) C  21                  0.00070     1.99012   
   265. RY*(   7) C  21                  0.00031     2.00274   
   266. RY*(   8) C  21                  0.00019     2.19110   
   267. RY*(   9) C  21                  0.00008     2.22345   
   268. RY*(   1) H  22                  0.00317     0.44507   
   269. RY*(   1) C  23                  0.02256     0.62357   
   270. RY*(   2) C  23                  0.01337     1.21137   
   271. RY*(   3) C  23                  0.00561     1.90445   
   272. RY*(   4) C  23                  0.00380     1.53064   
   273. RY*(   5) C  23                  0.00342     1.12827   
   274. RY*(   6) C  23                  0.00303     1.48799   
   275. RY*(   7) C  23                  0.00141     2.30882   
   276. RY*(   8) C  23                  0.00014     1.85589   
   277. RY*(   9) C  23                  0.00005     2.24808   
   278. RY*(   1) C  24                  0.00506     1.11177   
   279. RY*(   2) C  24                  0.00265     0.81084   
   280. RY*(   3) C  24                  0.00124     0.98957   
   281. RY*(   4) C  24                  0.00096     1.30657   
   282. RY*(   5) C  24                  0.00033     2.01939   
   283. RY*(   6) C  24                  0.00013     2.23984   
   284. RY*(   7) C  24                  0.00009     1.92515   
   285. RY*(   8) C  24                  0.00004     2.24401   
   286. RY*(   9) C  24                  0.00002     2.09284   
   287. RY*(   1) H  25                  0.00308     0.46620   
   288. RY*(   1) H  26                  0.00183     0.43444   
   289. RY*(   1) C  27                  0.01076     0.96236   
   290. RY*(   2) C  27                  0.00803     0.97865   
   291. RY*(   3) C  27                  0.00502     1.07320   
   292. RY*(   4) C  27                  0.00265     1.26906   
   293. RY*(   5) C  27                  0.00182     2.13454   
   294. RY*(   6) C  27                  0.00138     2.29657   
   295. RY*(   7) C  27                  0.00104     2.10918   
   296. RY*(   8) C  27                  0.00049     2.30560   
   297. RY*(   9) C  27                  0.00031     2.40555   
   298. RY*(   1) C  28                  0.00977     1.00963   
   299. RY*(   2) C  28                  0.00718     1.11397   
   300. RY*(   3) C  28                  0.00535     1.08378   
   301. RY*(   4) C  28                  0.00263     1.33743   
   302. RY*(   5) C  28                  0.00116     2.24515   
   303. RY*(   6) C  28                  0.00098     2.06367   
   304. RY*(   7) C  28                  0.00057     2.19886   
   305. RY*(   8) C  28                  0.00052     2.36807   
   306. RY*(   9) C  28                  0.00029     2.30945   
   307. RY*(   1) C  29                  0.00827     1.12412   
   308. RY*(   2) C  29                  0.00504     1.02412   
   309. RY*(   3) C  29                  0.00284     1.30485   
   310. RY*(   4) C  29                  0.00233     1.15059   
   311. RY*(   5) C  29                  0.00047     2.13719   
   312. RY*(   6) C  29                  0.00041     2.06225   
   313. RY*(   7) C  29                  0.00014     2.33902   
   314. RY*(   8) C  29                  0.00014     2.20580   
   315. RY*(   9) C  29                  0.00008     2.39847   
   316. RY*(   1) H  30                  0.00334     0.50130   
   317. RY*(   1) C  31                  0.00688     1.01347   
   318. RY*(   2) C  31                  0.00575     0.94892   
   319. RY*(   3) C  31                  0.00456     1.04492   
   320. RY*(   4) C  31                  0.00326     1.18650   
   321. RY*(   5) C  31                  0.00268     2.06631   
   322. RY*(   6) C  31                  0.00075     2.34056   
   323. RY*(   7) C  31                  0.00038     2.12770   
   324. RY*(   8) C  31                  0.00023     2.22650   
   325. RY*(   9) C  31                  0.00017     2.24081   
   326. RY*(   1) H  32                  0.00330     0.47132   
   327. RY*(   1) C  33                  0.00526     1.09825   
   328. RY*(   2) C  33                  0.00375     1.13823   
   329. RY*(   3) C  33                  0.00293     1.14469   
   330. RY*(   4) C  33                  0.00117     1.12874   
   331. RY*(   5) C  33                  0.00055     2.14586   
   332. RY*(   6) C  33                  0.00049     2.17011   
   333. RY*(   7) C  33                  0.00040     2.29489   
   334. RY*(   8) C  33                  0.00026     2.26047   
   335. RY*(   9) C  33                  0.00022     2.19872   
   336. RY*(   1) C  34                  0.00840     1.09345   
   337. RY*(   2) C  34                  0.00525     0.96699   
   338. RY*(   3) C  34                  0.00460     1.06869   
   339. RY*(   4) C  34                  0.00281     1.22506   
   340. RY*(   5) C  34                  0.00131     2.17266   
   341. RY*(   6) C  34                  0.00078     2.05133   
   342. RY*(   7) C  34                  0.00042     2.27605   
   343. RY*(   8) C  34                  0.00027     2.23828   
   344. RY*(   9) C  34                  0.00012     2.40730   
   345. RY*(   1) H  35                  0.00467     0.55685   
   346. RY*(   1) C  36                  0.00533     1.14333   
   347. RY*(   2) C  36                  0.00398     0.82812   
   348. RY*(   3) C  36                  0.00196     0.96500   
   349. RY*(   4) C  36                  0.00072     1.27770   
   350. RY*(   5) C  36                  0.00041     2.01173   
   351. RY*(   6) C  36                  0.00019     2.07245   
   352. RY*(   7) C  36                  0.00009     2.15764   
   353. RY*(   8) C  36                  0.00004     2.30380   
   354. RY*(   9) C  36                  0.00005     2.26353   
   355. RY*(   1) H  37                  0.00246     0.55064   
   356. RY*(   1) H  38                  0.00268     0.50438   
   357. RY*(   1) C  39                  0.00626     1.03925   
   358. RY*(   2) C  39                  0.00490     0.93414   
   359. RY*(   3) C  39                  0.00132     1.06613   
   360. RY*(   4) C  39                  0.00095     1.25290   
   361. RY*(   5) C  39                  0.00025     1.97245   
   362. RY*(   6) C  39                  0.00014     1.85261   
   363. RY*(   7) C  39                  0.00010     2.29504   
   364. RY*(   8) C  39                  0.00004     2.27717   
   365. RY*(   9) C  39                  0.00001     2.12019   
   366. RY*(   1) H  40                  0.00439     0.43118   
   367. RY*(   1) H  41                  0.00222     0.43578   
   368. RY*(   1) C  42                  0.00538     1.05226   
   369. RY*(   2) C  42                  0.00345     1.01463   
   370. RY*(   3) C  42                  0.00183     0.99175   
   371. RY*(   4) C  42                  0.00144     1.20830   
   372. RY*(   5) C  42                  0.00056     2.07885   
   373. RY*(   6) C  42                  0.00037     2.13544   
   374. RY*(   7) C  42                  0.00016     2.26198   
   375. RY*(   8) C  42                  0.00014     2.25886   
   376. RY*(   9) C  42                  0.00004     2.26208   
   377. RY*(   1) H  43                  0.00265     0.44784   
   378. RY*(   1) C  44                  0.00809     1.12632   
   379. RY*(   2) C  44                  0.00463     1.05188   
   380. RY*(   3) C  44                  0.00449     0.95596   
   381. RY*(   4) C  44                  0.00253     1.21966   
   382. RY*(   5) C  44                  0.00045     2.11931   
   383. RY*(   6) C  44                  0.00031     2.14850   
   384. RY*(   7) C  44                  0.00013     2.30930   
   385. RY*(   8) C  44                  0.00009     2.30876   
   386. RY*(   9) C  44                  0.00010     2.35332   
   387. RY*(   1) H  45                  0.00312     0.45725   
   388. RY*(   1) C  46                  0.00638     1.02161   
   389. RY*(   2) C  46                  0.00437     1.10165   
   390. RY*(   3) C  46                  0.00290     1.23539   
   391. RY*(   4) C  46                  0.00224     1.32526   
   392. RY*(   5) C  46                  0.00112     1.86000   
   393. RY*(   6) C  46                  0.00061     1.96468   
   394. RY*(   7) C  46                  0.00043     2.10957   
   395. RY*(   8) C  46                  0.00030     2.28074   
   396. RY*(   9) C  46                  0.00009     2.25074   
   397. RY*(   1) H  47                  0.00367     0.60606   
   398. RY*(   1) C  48                  0.00637     0.87933   
   399. RY*(   2) C  48                  0.00569     0.88948   
   400. RY*(   3) C  48                  0.00251     1.05340   
   401. RY*(   4) C  48                  0.00152     1.15734   
   402. RY*(   5) C  48                  0.00112     1.92181   
   403. RY*(   6) C  48                  0.00077     1.80742   
   404. RY*(   7) C  48                  0.00017     2.25461   
   405. RY*(   8) C  48                  0.00006     2.15299   
   406. RY*(   9) C  48                  0.00001     2.11564   
   407. RY*(   1) H  49                  0.00227     0.55615   
   408. RY*(   1) H  50                  0.00173     0.41864   
   409. RY*(   1) C  51                  0.00707     1.07235   
   410. RY*(   2) C  51                  0.00541     1.05049   
   411. RY*(   3) C  51                  0.00285     1.29142   
   412. RY*(   4) C  51                  0.00214     1.30458   
   413. RY*(   5) C  51                  0.00140     1.99183   
   414. RY*(   6) C  51                  0.00067     2.00475   
   415. RY*(   7) C  51                  0.00029     2.22846   
   416. RY*(   8) C  51                  0.00020     2.06204   
   417. RY*(   9) C  51                  0.00011     2.27182   
   418. RY*(   1) H  52                  0.00353     0.47865   
   419. RY*(   1) C  53                  0.00596     1.15083   
   420. RY*(   2) C  53                  0.00493     1.04060   
   421. RY*(   3) C  53                  0.00192     1.11241   
   422. RY*(   4) C  53                  0.00167     1.16843   
   423. RY*(   5) C  53                  0.00044     2.10168   
   424. RY*(   6) C  53                  0.00034     2.22440   
   425. RY*(   7) C  53                  0.00022     2.18982   
   426. RY*(   8) C  53                  0.00013     2.33031   
   427. RY*(   9) C  53                  0.00009     2.34033   
   428. RY*(   1) H  54                  0.00295     0.49437   
   429. RY*(   1) C  55                  0.00252     1.23739   
   430. RY*(   2) C  55                  0.00163     1.97459   
   431. RY*(   3) C  55                  0.00121     0.67838   
   432. RY*(   4) C  55                  0.00071     1.04505   
   433. RY*(   5) C  55                  0.00027     1.31415   
   434. RY*(   6) C  55                  0.00004     1.13469   
   435. RY*(   7) C  55                  0.00000     2.15011   
   436. RY*(   8) C  55                  0.00000     2.14644   
   437. RY*(   9) C  55                  0.00001     1.93758   
   438. RY*(   1) H  56                  0.00056     0.38343   
   439. RY*(   1) H  57                  0.00307     0.49450   
   440. RY*(   1) H  58                  0.00180     0.41963   
   441. RY*(   1) C  59                  0.00227     1.10629   
   442. RY*(   2) C  59                  0.00144     1.84983   
   443. RY*(   3) C  59                  0.00110     0.80010   
   444. RY*(   4) C  59                  0.00081     1.21800   
   445. RY*(   5) C  59                  0.00021     1.21506   
   446. RY*(   6) C  59                  0.00005     1.05069   
   447. RY*(   7) C  59                  0.00001     2.14914   
   448. RY*(   8) C  59                  0.00001     2.06901   
   449. RY*(   9) C  59                  0.00001     2.09170   
   450. RY*(   1) H  60                  0.00065     0.37291   
   451. RY*(   1) H  61                  0.00260     0.44850   
   452. RY*(   1) H  62                  0.00161     0.47587   
   453. RY*(   1) C  63                  0.00225     1.33597   
   454. RY*(   2) C  63                  0.00165     1.98284   
   455. RY*(   3) C  63                  0.00087     0.68507   
   456. RY*(   4) C  63                  0.00055     0.91022   
   457. RY*(   5) C  63                  0.00016     1.31639   
   458. RY*(   6) C  63                  0.00005     1.14223   
   459. RY*(   7) C  63                  0.00000     1.96921   
   460. RY*(   8) C  63                  0.00000     2.15079   
   461. RY*(   9) C  63                  0.00000     2.06236   
   462. RY*(   1) H  64                  0.00058     0.38059   
   463. RY*(   1) H  65                  0.00190     0.45234   
   464. RY*(   1) H  66                  0.00182     0.42854   
   465. RY*(   1) C  67                  0.00208     1.37251   
   466. RY*(   2) C  67                  0.00170     2.00085   
   467. RY*(   3) C  67                  0.00086     0.69202   
   468. RY*(   4) C  67                  0.00053     0.75719   
   469. RY*(   5) C  67                  0.00016     1.48163   
   470. RY*(   6) C  67                  0.00006     1.21906   
   471. RY*(   7) C  67                  0.00001     1.87535   
   472. RY*(   8) C  67                  0.00001     2.09673   
   473. RY*(   9) C  67                  0.00000     2.14344   
   474. RY*(   1) H  68                  0.00181     0.46120   
   475. RY*(   1) H  69                  0.00171     0.43515   
   476. RY*(   1) H  70                  0.00059     0.37959   
   477. RY*(   1) C  71                  0.00174     0.81717   
   478. RY*(   2) C  71                  0.00147     1.01831   
   479. RY*(   3) C  71                  0.00061     0.76964   
   480. RY*(   4) C  71                  0.00014     1.96045   
   481. RY*(   5) C  71                  0.00005     1.76985   
   482. RY*(   6) C  71                  0.00002     1.56272   
   483. RY*(   7) C  71                  0.00002     2.15225   
   484. RY*(   8) C  71                  0.00001     1.72148   
   485. RY*(   9) C  71                  0.00000     2.15121   
   486. RY*(   1) H  72                  0.00190     0.46516   
   487. RY*(   1) H  73                  0.00118     0.41513   
   488. RY*(   1) H  74                  0.00240     0.48743   
   489. BD*(   1) O   1 - H   2          0.00823     0.80999   
   490. BD*(   1) O   1 - C  27          0.03735     0.37587   
   491. BD*(   1) O   3 - H   4          0.00863     0.83998   
   492. BD*(   1) O   3 - C  48          0.01078     0.38878   
   493. BD*(   1) O   5 - C  23          0.08741     0.48533   
   494. BD*(   1) O   5 - C  31          0.14086     0.22840  493(g),156(g),514(v),317(g)
                                                    506(v)
   495. BD*(   1) O   6 - C  51          0.02990     0.38768   
   496. BD*(   1) O   6 - C  67          0.00460     0.40970   
   497. BD*(   1) O   7 - H   8          0.01019     0.82740   
   498. BD*(   1) O   7 - C  28          0.03667     0.35845   
   499. BD*(   1) O   9 - C  34          0.02693     0.36428   
   500. BD*(   1) O   9 - C  59          0.00653     0.37598   
   501. BD*(   1) O  10 - C  46          0.02950     0.40000   
   502. BD*(   1) O  10 - C  63          0.00585     0.41740   
   503. BD*(   1) O  11 - C  21          0.02915     0.40626   
   504. BD*(   1) O  11 - C  55          0.00608     0.41714   
   505. BD*(   1) O  12 - C  23          0.05291     0.60726   
   506. BD*(   2) O  12 - C  23          0.20178     0.15047  505(g),211(g),271(g),536(v)
                                                    494(v),276(g),537(v),269(g)
   507. BD*(   1) N  13 - C  18          0.02975     0.43946   
   508. BD*(   1) N  13 - C  27          0.05826     0.42341   
   509. BD*(   1) N  13 - C  31          0.03290     0.52668   
   510. BD*(   1) C  14 - H  15          0.01099     0.74946   
   511. BD*(   1) C  14 - H  16          0.01315     0.74788   
   512. BD*(   1) C  14 - C  28          0.02957     0.47755   
   513. BD*(   1) C  14 - C  46          0.02429     0.50652   
   514. BD*(   1) C  17 - C  29          0.03685     0.46480   
   515. BD*(   1) C  17 - C  31          0.04070     0.45896   
   516. BD*(   1) C  17 - C  44          0.03489     0.45948   
   517. BD*(   1) C  17 - C  51          0.04050     0.45055   
   518. BD*(   1) C  18 - H  19          0.01271     0.75378   
   519. BD*(   1) C  18 - H  20          0.01312     0.74825   
   520. BD*(   1) C  18 - C  71          0.02185     0.49801   
   521. BD*(   1) C  21 - H  22          0.02271     0.74759   
   522. BD*(   1) C  21 - C  42          0.03027     0.48345   
   523. BD*(   1) C  21 - C  53          0.04392     0.45482   
   524. BD*(   1) C  23 - C  33          0.07487     0.45552   
   525. BD*(   1) C  24 - H  25          0.01390     0.73766   
   526. BD*(   1) C  24 - H  26          0.01201     0.74436   
   527. BD*(   1) C  24 - C  39          0.01641     0.48916   
   528. BD*(   1) C  24 - C  51          0.03063     0.49854   
   529. BD*(   1) C  27 - C  28          0.06484     0.43799   
   530. BD*(   1) C  27 - C  34          0.05803     0.43745   
   531. BD*(   1) C  28 - C  53          0.04529     0.47629   
   532. BD*(   1) C  29 - H  30          0.01572     0.73010   
   533. BD*(   1) C  29 - C  36          0.02388     0.45758   
   534. BD*(   1) C  29 - C  53          0.02727     0.46942   
   535. BD*(   1) C  31 - H  32          0.01994     0.74231   
   536. BD*(   1) C  33 - C  39          0.03012     0.46123   
   537. BD*(   1) C  33 - C  44          0.03472     0.45743   
   538. BD*(   1) C  33 - C  48          0.03891     0.45758   
   539. BD*(   1) C  34 - H  35          0.01912     0.71243   
   540. BD*(   1) C  34 - C  44          0.03294     0.44401   
   541. BD*(   1) C  36 - H  37          0.01166     0.74747   
   542. BD*(   1) C  36 - H  38          0.01081     0.75544   
   543. BD*(   1) C  36 - C  42          0.01976     0.48199   
   544. BD*(   1) C  39 - H  40          0.01188     0.75003   
   545. BD*(   1) C  39 - H  41          0.01333     0.73532   
   546. BD*(   1) C  42 - H  43          0.01519     0.75699   
   547. BD*(   1) C  42 - C  46          0.04103     0.48048   
   548. BD*(   1) C  44 - H  45          0.01675     0.73235   
   549. BD*(   1) C  46 - H  47          0.02247     0.75226   
   550. BD*(   1) C  48 - H  49          0.01845     0.74057   
   551. BD*(   1) C  48 - H  50          0.01388     0.73649   
   552. BD*(   1) C  51 - H  52          0.02037     0.72004   
   553. BD*(   1) C  53 - H  54          0.01650     0.74258   
   554. BD*(   1) C  55 - H  56          0.00839     0.75338   
   555. BD*(   1) C  55 - H  57          0.01428     0.75051   
   556. BD*(   1) C  55 - H  58          0.01414     0.73954   
   557. BD*(   1) C  59 - H  60          0.00900     0.74081   
   558. BD*(   1) C  59 - H  61          0.01368     0.73270   
   559. BD*(   1) C  59 - H  62          0.01149     0.73134   
   560. BD*(   1) C  63 - H  64          0.00823     0.75425   
   561. BD*(   1) C  63 - H  65          0.01423     0.74464   
   562. BD*(   1) C  63 - H  66          0.01385     0.74201   
   563. BD*(   1) C  67 - H  68          0.01396     0.73425   
   564. BD*(   1) C  67 - H  69          0.01355     0.73763   
   565. BD*(   1) C  67 - H  70          0.00814     0.74682   
   566. BD*(   1) C  71 - H  72          0.00799     0.76433   
   567. BD*(   1) C  71 - H  73          0.00662     0.75742   
   568. BD*(   1) C  71 - H  74          0.00809     0.76638   
       -------------------------------
              Total Lewis  265.22646  ( 98.9651%)
        Valence non-Lewis    2.18609  (  0.8157%)
        Rydberg non-Lewis    0.58745  (  0.2192%)
       -------------------------------
            Total unit  1  268.00000  (100.0000%)
           Charge unit  1    0.00000
 Sorting of NBOs:                   83   86   84   88   87   81   82   85   89   90
 Sorting of NBOs:                   95   97  100   98  102  109   94  107  101  108
 Sorting of NBOs:                   92  112  106   93   99  114  113  111  110  105
 Sorting of NBOs:                  104   96  103   91  115   17    5    2    1    9
 Sorting of NBOs:                    3   11   10   15    7    4   13   12    8   21
 Sorting of NBOs:                   16   14    6   20   19  132   36   42   27   41
 Sorting of NBOs:                   43   40   50   52   49   29   28   26   48   24
 Sorting of NBOs:                   25   71   59   70   34   69   32   39   46   47
 Sorting of NBOs:                   75   76   35   77   51   68   73   74   67   72
 Sorting of NBOs:                   66   62   63   45   64  126   55   33   31   60
 Sorting of NBOs:                   61   30   57  124  122   38   37   56   65   53
 Sorting of NBOs:                  116  128   79   54   58  130   80   78   23  118
 Sorting of NBOs:                   44  120   22   18  117  127  125  121  119  123
 Sorting of NBOs:                  131  129  133  134  506  494  498  499  450  490
 Sorting of NBOs:                  500  476  462  438  495  492  501  503  496  487
 Sorting of NBOs:                  504  502  408  440  508  464  366  288  475  367
 Sorting of NBOs:                  530  529  507  540  268  377  451  517  463  258
 Sorting of NBOs:                  523  524  387  537  538  533  515  516  474  536
 Sorting of NBOs:                  237  514  486  287  534  326  452  531  512  418
 Sorting of NBOs:                  547  543  522  493  488  527  428  439  154  520
 Sorting of NBOs:                  528  316  356  513  257  144  509  238  355  407
 Sorting of NBOs:                  345  182  397  505  269  431  455  467  539  552
 Sorting of NBOs:                  532  559  548  558  563  545  551  564  525  556
 Sorting of NBOs:                  550  557  562  535  553  526  561  565  541  521
 Sorting of NBOs:                  511  519  510  544  555  549  554  518  560  542
 Sorting of NBOs:                  546  468  567  566  568  479  230  443  489  279
 Sorting of NBOs:                  477  497  347  229  491  398  399  456  358  318
 Sorting of NBOs:                  380  289  348  337  290  248  280  370  298  317
 Sorting of NBOs:                  369  478  388  308  357  420  319  432  410  446
 Sorting of NBOs:                  379  368  400  359  338  259  409  291  228  300
 Sorting of NBOs:                  336  327  389  441  278  421  299  250  307  378
 Sorting of NBOs:                  273  330  249  434  328  240  458  346  329  251
 Sorting of NBOs:                  310  419  401  260  422  239  231  320  241  371
 Sorting of NBOs:                  270  445  444  470  381  339  262  211  219  390
 Sorting of NBOs:                  429  138  360  242  213  292  135  173  349  411
 Sorting of NBOs:                  261  145  412  309  281  433  192  457  391  210
 Sorting of NBOs:                  157  453  301  183  201  465  164  202  193  165
 Sorting of NBOs:                  136  176  469  274  174  184  272  156  482  146
 Sorting of NBOs:                  148  221  254  220  155  147  222  484  175  481
 Sorting of NBOs:                  137  403  212  442  362  276  392  471  185  271
 Sorting of NBOs:                  402  284  437  480  393  459  361  430  454  264
 Sorting of NBOs:                  413  466  265  414  350  195  282  263  166  341
 Sorting of NBOs:                  416  312  461  303  321  448  351  372  252  232
 Sorting of NBOs:                  449  286  472  423  244  256  295  394  406  382
 Sorting of NBOs:                  365  194  323  293  373  311  473  158  236  331
 Sorting of NBOs:                  436  243  383  447  435  460  485  483  405  203
 Sorting of NBOs:                  352  332  340  204  255  425  266  335  304  314
 Sorting of NBOs:                  267  424  324  415  168  343  283  325  285  302
 Sorting of NBOs:                  277  396  404  253  375  334  374  376  354  417
 Sorting of NBOs:                  150  342  364  395  333  363  294  186  353  296
 Sorting of NBOs:                  385  275  384  306  233  245  235  426  313  427
 Sorting of NBOs:                  322  246  386  247  305  224  234  315  297  344
 Sorting of NBOs:                  226  225  188  205  169  207  223  227  197  200
 Sorting of NBOs:                  151  167  152  196  187  172  216  191  190  179
 Sorting of NBOs:                  208  163  170  206  181  199  160  162  189  171
 Sorting of NBOs:                  161  142  140  139  209  217  178  159  141  218
 Sorting of NBOs:                  180  198  215  177  143  149  153  214
 Reordering of NBOs for storage:    83   86   84   88   87   81   82   85   89   90
 Reordering of NBOs for storage:    95   97  100   98  102  109   94  107  101  108
 Reordering of NBOs for storage:    92  112  106   93   99  114  113  111  110  105
 Reordering of NBOs for storage:   104   96  103   91  115   17    5    2    1    9
 Reordering of NBOs for storage:     3   11   10   15    7    4   13   12    8   21
 Reordering of NBOs for storage:    16   14    6   20   19  132   36   42   27   41
 Reordering of NBOs for storage:    43   40   50   52   49   29   28   26   48   24
 Reordering of NBOs for storage:    25   71   59   70   34   69   32   39   46   47
 Reordering of NBOs for storage:    75   76   35   77   51   68   73   74   67   72
 Reordering of NBOs for storage:    66   62   63   45   64  126   55   33   31   60
 Reordering of NBOs for storage:    61   30   57  124  122   38   37   56   65   53
 Reordering of NBOs for storage:   116  128   79   54   58  130   80   78   23  118
 Reordering of NBOs for storage:    44  120   22   18  117  127  125  121  119  123
 Reordering of NBOs for storage:   131  129  133  134  506  494  498  499  490  500
 Reordering of NBOs for storage:   495  492  501  503  496  504  502  508  530  529
 Reordering of NBOs for storage:   507  540  517  523  524  537  538  533  515  516
 Reordering of NBOs for storage:   536  514  534  531  512  547  543  522  493  527
 Reordering of NBOs for storage:   520  528  513  509  505  539  552  532  559  548
 Reordering of NBOs for storage:   558  563  545  551  564  525  556  550  557  562
 Reordering of NBOs for storage:   535  553  526  561  565  541  521  511  519  510
 Reordering of NBOs for storage:   544  555  549  554  518  560  542  546  567  566
 Reordering of NBOs for storage:   568  489  497  491  450  476  462  438  487  408
 Reordering of NBOs for storage:   440  464  366  288  475  367  268  377  451  463
 Reordering of NBOs for storage:   258  387  474  237  486  287  326  452  418  488
 Reordering of NBOs for storage:   428  439  154  316  356  257  144  238  355  407
 Reordering of NBOs for storage:   345  182  397  269  431  455  467  468  479  230
 Reordering of NBOs for storage:   443  279  477  347  229  398  399  456  358  318
 Reordering of NBOs for storage:   380  289  348  337  290  248  280  370  298  317
 Reordering of NBOs for storage:   369  478  388  308  357  420  319  432  410  446
 Reordering of NBOs for storage:   379  368  400  359  338  259  409  291  228  300
 Reordering of NBOs for storage:   336  327  389  441  278  421  299  250  307  378
 Reordering of NBOs for storage:   273  330  249  434  328  240  458  346  329  251
 Reordering of NBOs for storage:   310  419  401  260  422  239  231  320  241  371
 Reordering of NBOs for storage:   270  445  444  470  381  339  262  211  219  390
 Reordering of NBOs for storage:   429  138  360  242  213  292  135  173  349  411
 Reordering of NBOs for storage:   261  145  412  309  281  433  192  457  391  210
 Reordering of NBOs for storage:   157  453  301  183  201  465  164  202  193  165
 Reordering of NBOs for storage:   136  176  469  274  174  184  272  156  482  146
 Reordering of NBOs for storage:   148  221  254  220  155  147  222  484  175  481
 Reordering of NBOs for storage:   137  403  212  442  362  276  392  471  185  271
 Reordering of NBOs for storage:   402  284  437  480  393  459  361  430  454  264
 Reordering of NBOs for storage:   413  466  265  414  350  195  282  263  166  341
 Reordering of NBOs for storage:   416  312  461  303  321  448  351  372  252  232
 Reordering of NBOs for storage:   449  286  472  423  244  256  295  394  406  382
 Reordering of NBOs for storage:   365  194  323  293  373  311  473  158  236  331
 Reordering of NBOs for storage:   436  243  383  447  435  460  485  483  405  203
 Reordering of NBOs for storage:   352  332  340  204  255  425  266  335  304  314
 Reordering of NBOs for storage:   267  424  324  415  168  343  283  325  285  302
 Reordering of NBOs for storage:   277  396  404  253  375  334  374  376  354  417
 Reordering of NBOs for storage:   150  342  364  395  333  363  294  186  353  296
 Reordering of NBOs for storage:   385  275  384  306  233  245  235  426  313  427
 Reordering of NBOs for storage:   322  246  386  247  305  224  234  315  297  344
 Reordering of NBOs for storage:   226  225  188  205  169  207  223  227  197  200
 Reordering of NBOs for storage:   151  167  152  196  187  172  216  191  190  179
 Reordering of NBOs for storage:   208  163  170  206  181  199  160  162  189  171
 Reordering of NBOs for storage:   161  142  140  139  209  217  178  159  141  218
 Reordering of NBOs for storage:   180  198  215  177  143  149  153  214
 Labels of output orbitals:  CR  CR  CR  CR  CR  CR  CR  CR  CR  CR  CR  CR  CR  CR  CR  CR  CR  CR  CR  CR  
 Labels of output orbitals:  CR  CR  CR  CR  CR  CR  CR  CR  CR  CR  CR  CR  CR  CR  CR  BD  BD  BD  BD  BD  
 Labels of output orbitals:  BD  BD  BD  BD  BD  BD  BD  BD  BD  BD  BD  BD  BD  BD  BD  LP  BD  BD  BD  BD  
 Labels of output orbitals:  BD  BD  BD  BD  BD  BD  BD  BD  BD  BD  BD  BD  BD  BD  BD  BD  BD  BD  BD  BD  
 Labels of output orbitals:  BD  BD  BD  BD  BD  BD  BD  BD  BD  BD  BD  BD  BD  BD  BD  LP  BD  BD  BD  BD  
 Labels of output orbitals:  BD  BD  BD  LP  LP  BD  BD  BD  BD  BD  LP  LP  BD  BD  BD  LP  BD  BD  BD  LP  
 Labels of output orbitals:  BD  LP  BD  BD  LP  LP  LP  LP  LP  LP  LP  LP  LP  LP  BD* BD* BD* BD* BD* BD* 
 Labels of output orbitals:  BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* 
 Labels of output orbitals:  BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* 
 Labels of output orbitals:  BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* 
 Labels of output orbitals:  BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* 
 GSVD:  LWork=      -19028 too small for GESVD, short by       91790 words or       91790 for optimal perf.
 GSVD:  LWork=     -191828 too small for GESVD, short by      948290 words or      948290 for optimal perf.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   41616 NPrTT=  166748 LenC2=   38247 LenP2D=  100710.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8          -0.056030755   -0.077832811    0.229963261
      2        1           0.061592567    0.071247934   -0.231949998
      3        8           0.076927766   -0.148281008   -0.201027545
      4        1          -0.061900037    0.148546430    0.190710059
      5        8           0.017122700   -0.001289424   -0.003433237
      6        8          -0.005250015    0.002748606   -0.002081530
      7        8           0.169261104    0.166994917    0.085657838
      8        1          -0.169127835   -0.170538039   -0.073194264
      9        8          -0.000124400    0.002881849    0.002230611
     10        8          -0.004625830   -0.001846168    0.003429303
     11        8          -0.003873018   -0.004876639    0.008571344
     12        8           0.006929033    0.000125821   -0.002886307
     13        7          -0.004661738    0.007236355   -0.008136128
     14        6           0.001801045   -0.122978427    0.067568424
     15        1           0.054761898    0.028282289   -0.103996940
     16        1          -0.066787551    0.097203432    0.039757678
     17        6          -0.003595616   -0.003447255   -0.002976683
     18        6          -0.119351014   -0.068100719   -0.036106690
     19        1           0.054983644    0.084197629   -0.071973512
     20        1           0.074647560   -0.019836711    0.100468351
     21        6          -0.039669146    0.118152096   -0.007882254
     22        1           0.044867941   -0.107017882   -0.002241440
     23        6          -0.001541773    0.002923893    0.004642520
     24        6           0.007120772    0.034416370   -0.140529053
     25        1          -0.037725548    0.078598614    0.088861738
     26        1           0.028477065   -0.109970653    0.053750128
     27        6          -0.004354287    0.004111901    0.011609206
     28        6           0.000983345    0.001191674   -0.016080868
     29        6          -0.031582652    0.100025575    0.023234705
     30        1           0.031470766   -0.103648347   -0.025723317
     31        6          -0.066916674   -0.012943569   -0.089519793
     32        1           0.051248961    0.007022557    0.099886437
     33        6           0.001161969   -0.003124521   -0.000528661
     34        6           0.093565920   -0.042006590   -0.056364746
     35        1          -0.096012194    0.038798733    0.041750096
     36        6          -0.029905689    0.022308434   -0.137436360
     37        1          -0.041531412    0.069188196    0.091644982
     38        1           0.070959033   -0.087462257    0.049062926
     39        6           0.067853946    0.123787849    0.033212975
     40        1          -0.106445931   -0.038857113    0.052306773
     41        1           0.036515535   -0.085820650   -0.085950582
     42        6          -0.109892463    0.002884152   -0.017296572
     43        1           0.109722620   -0.002222292    0.019708222
     44        6          -0.023876409    0.072479768    0.081275842
     45        1           0.027591983   -0.071791174   -0.081108233
     46        6           0.050843714   -0.017680067   -0.110477875
     47        1          -0.037580626    0.021558386    0.105326286
     48        6          -0.020417810   -0.022363790    0.152184722
     49        1          -0.031465717    0.109884379   -0.055652877
     50        1           0.035070179   -0.083669420   -0.086381788
     51        6          -0.025158834    0.083308336    0.076253477
     52        1           0.037554302   -0.079470954   -0.073053016
     53        6           0.044668103    0.061108824    0.076449589
     54        1          -0.045676538   -0.064604671   -0.078958380
     55        6           0.015250980    0.064798315    0.123729549
     56        1           0.050156527    0.080342326   -0.101925813
     57        1          -0.138088775   -0.024158246   -0.022877705
     58        1           0.070103965   -0.124008237    0.003334667
     59        6           0.106288689   -0.065356970    0.071108209
     60        1          -0.028672901   -0.068507475   -0.117879523
     61        1           0.041356246    0.131033836   -0.027580364
     62        1          -0.113824137    0.004697539    0.083229129
     63        6          -0.086383668   -0.031032260   -0.110549127
     64        1           0.094867657    0.093925123   -0.039365999
     65        1           0.065789140   -0.118775836    0.042914019
     66        1          -0.077427600    0.051235312    0.108554960
     67        6          -0.094050211    0.102635952   -0.015666134
     68        1           0.068057481   -0.022953037   -0.123224954
     69        1          -0.067223752   -0.118968000    0.039024402
     70        1           0.091766687    0.036271342    0.098665547
     71        6           0.115727894   -0.050871129   -0.040253392
     72        1          -0.077695132    0.029194216   -0.111127282
     73        1           0.017292365    0.116206560    0.076453525
     74        1          -0.065913414   -0.095243183    0.076867439
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.231949998 RMS     0.077229785

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.251038297 RMS     0.039826845
 Search for a local minimum.
 Step number   1 out of a maximum of  444
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Second derivative matrix not updated -- first step.
 ITU=  0
     Eigenvalues ---    0.00230   0.00393   0.00468   0.00488   0.00625
     Eigenvalues ---    0.00680   0.00721   0.00733   0.00838   0.01064
     Eigenvalues ---    0.01184   0.01195   0.01210   0.01248   0.01255
     Eigenvalues ---    0.01282   0.01292   0.01296   0.01387   0.01417
     Eigenvalues ---    0.01442   0.01453   0.01504   0.01508   0.01508
     Eigenvalues ---    0.01949   0.02176   0.02458   0.02657   0.02926
     Eigenvalues ---    0.03043   0.03277   0.03661   0.03794   0.03818
     Eigenvalues ---    0.03900   0.03980   0.04057   0.04110   0.04267
     Eigenvalues ---    0.04289   0.04353   0.04575   0.04615   0.04697
     Eigenvalues ---    0.04716   0.04807   0.04844   0.04858   0.04958
     Eigenvalues ---    0.05090   0.05120   0.05287   0.05359   0.05408
     Eigenvalues ---    0.05470   0.05487   0.05638   0.05739   0.05772
     Eigenvalues ---    0.05815   0.05823   0.05872   0.05875   0.05996
     Eigenvalues ---    0.06463   0.06513   0.06927   0.07026   0.07081
     Eigenvalues ---    0.07105   0.07229   0.07455   0.07506   0.07623
     Eigenvalues ---    0.07717   0.07895   0.07980   0.08259   0.08485
     Eigenvalues ---    0.08756   0.08976   0.09194   0.09585   0.09867
     Eigenvalues ---    0.09948   0.10205   0.10306   0.10309   0.10388
     Eigenvalues ---    0.10391   0.10398   0.10404   0.10406   0.10409
     Eigenvalues ---    0.10473   0.10772   0.11258   0.11622   0.11784
     Eigenvalues ---    0.12803   0.13168   0.13958   0.13984   0.14499
     Eigenvalues ---    0.14715   0.15313   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16971   0.17390   0.18001   0.18954   0.20498
     Eigenvalues ---    0.21834   0.22006   0.22046   0.22072   0.23188
     Eigenvalues ---    0.23512   0.24688   0.24946   0.25000   0.25000
     Eigenvalues ---    0.25000   0.25000   0.25234   0.25272   0.25572
     Eigenvalues ---    0.25770   0.25982   0.26070   0.26430   0.26882
     Eigenvalues ---    0.27081   0.27107   0.27829   0.27960   0.28116
     Eigenvalues ---    0.28297   0.28431   0.28888   0.29226   0.29675
     Eigenvalues ---    0.30128   0.31886   0.35445   0.38580   0.39923
     Eigenvalues ---    0.40085   0.40564   0.40846   0.40998   0.42010
     Eigenvalues ---    0.42348   0.42527   0.42631   0.42750   0.43392
     Eigenvalues ---    0.51367   0.51375   0.51378   0.51382   0.51386
     Eigenvalues ---    0.51387   0.51390   0.51393   0.51397   0.53362
     Eigenvalues ---    0.53367   0.53374   0.53374   0.53374   0.53375
     Eigenvalues ---    0.53378   0.53384   0.53387   0.53390   0.53390
     Eigenvalues ---    0.53392   0.53397   0.55424   0.55432   0.55449
     Eigenvalues ---    0.55453   0.55459   0.55462   0.55465   0.55496
     Eigenvalues ---    0.55506   0.55510   0.55511   0.55515   0.55519
     Eigenvalues ---    0.55523   0.55560   0.96915   1.00943   1.00965
     Eigenvalues ---    1.00986
 RFO step:  Lambda=-6.29264829D-01 EMin= 2.30000000D-03
 Linear search not attempted -- first point.
 Maximum step size (   0.300) exceeded in Quadratic search.
    -- Step size scaled by   0.420
 Iteration  1 RMS(Cart)=  0.01382755 RMS(Int)=  0.00003092
 Iteration  2 RMS(Cart)=  0.00004605 RMS(Int)=  0.00000089
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000089
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.54963   0.25033   0.00000   0.06416   0.06416   1.61379
    R2        2.67189  -0.00783   0.00000  -0.00309  -0.00309   2.66880
    R3        1.54955   0.24950   0.00000   0.06394   0.06394   1.61349
    R4        2.70219  -0.01691   0.00000  -0.00684  -0.00684   2.69536
    R5        2.51880  -0.00390   0.00000  -0.00154  -0.00154   2.51726
    R6        2.94534  -0.01890   0.00000  -0.00905  -0.00905   2.93630
    R7        2.70420  -0.00704   0.00000  -0.00285  -0.00285   2.70135
    R8        2.67979   0.00122   0.00000   0.00048   0.00048   2.68027
    R9        1.54946   0.25104   0.00000   0.06433   0.06433   1.61379
   R10        2.73530  -0.01256   0.00000  -0.00520  -0.00520   2.73010
   R11        2.71438  -0.01233   0.00000  -0.00503  -0.00503   2.70935
   R12        2.71658  -0.00683   0.00000  -0.00279  -0.00279   2.71379
   R13        2.70795  -0.01093   0.00000  -0.00443  -0.00443   2.70351
   R14        2.68483  -0.00146   0.00000  -0.00058  -0.00058   2.68425
   R15        2.68910  -0.01481   0.00000  -0.00593  -0.00593   2.68317
   R16        2.68128  -0.00009   0.00000  -0.00004  -0.00004   2.68124
   R17        2.29900  -0.00745   0.00000  -0.00196  -0.00196   2.29705
   R18        2.78259  -0.00669   0.00000  -0.00286  -0.00286   2.77973
   R19        2.78692  -0.00811   0.00000  -0.00354  -0.00354   2.78339
   R20        2.62918   0.00625   0.00000   0.00243   0.00243   2.63161
   R21        1.83292   0.12068   0.00000   0.04357   0.04357   1.87649
   R22        1.83302   0.12444   0.00000   0.04494   0.04494   1.87796
   R23        2.91411  -0.00174   0.00000  -0.00080  -0.00080   2.91332
   R24        2.87812   0.00466   0.00000   0.00214   0.00214   2.88026
   R25        2.94273  -0.00088   0.00000  -0.00035  -0.00035   2.94238
   R26        2.87916   0.00153   0.00000   0.00085   0.00085   2.88001
   R27        2.91442  -0.00118   0.00000  -0.00034  -0.00033   2.91408
   R28        2.93954  -0.00328   0.00000  -0.00152  -0.00152   2.93802
   R29        1.83297   0.12364   0.00000   0.04465   0.04465   1.87762
   R30        1.83292   0.12655   0.00000   0.04569   0.04569   1.87861
   R31        2.87709   0.00978   0.00000   0.00441   0.00441   2.88151
   R32        1.85185   0.11606   0.00000   0.04264   0.04264   1.89449
   R33        2.89048   0.00139   0.00000   0.00059   0.00059   2.89107
   R34        2.92574  -0.00141   0.00000  -0.00071  -0.00071   2.92503
   R35        2.88860  -0.00059   0.00000  -0.00031  -0.00031   2.88829
   R36        1.83317   0.12447   0.00000   0.04496   0.04496   1.87813
   R37        1.83306   0.12565   0.00000   0.04538   0.04538   1.87844
   R38        2.88402   0.00139   0.00000   0.00076   0.00076   2.88478
   R39        2.86328   0.00145   0.00000   0.00080   0.00080   2.86408
   R40        2.94182  -0.00538   0.00000  -0.00257  -0.00257   2.93925
   R41        2.93789  -0.00631   0.00000  -0.00305  -0.00305   2.93484
   R42        2.90903  -0.00173   0.00000  -0.00087  -0.00087   2.90815
   R43        1.85210   0.11117   0.00000   0.04085   0.04085   1.89296
   R44        2.94441   0.00309   0.00000   0.00148   0.00148   2.94590
   R45        2.92456  -0.00036   0.00000  -0.00017  -0.00017   2.92438
   R46        1.85191   0.11010   0.00000   0.04045   0.04045   1.89236
   R47        2.91439  -0.00061   0.00000  -0.00028  -0.00028   2.91411
   R48        2.92243  -0.00038   0.00000  -0.00013  -0.00013   2.92229
   R49        2.91494   0.00083   0.00000   0.00038   0.00038   2.91533
   R50        1.85203   0.11121   0.00000   0.04087   0.04087   1.89290
   R51        2.93680  -0.00144   0.00000  -0.00069  -0.00069   2.93610
   R52        1.83313   0.12205   0.00000   0.04408   0.04408   1.87720
   R53        1.83305   0.12284   0.00000   0.04436   0.04436   1.87741
   R54        2.91779   0.00055   0.00000   0.00027   0.00027   2.91807
   R55        1.83294   0.12477   0.00000   0.04505   0.04505   1.87799
   R56        1.83306   0.12678   0.00000   0.04578   0.04578   1.87884
   R57        1.85200   0.11144   0.00000   0.04095   0.04095   1.89294
   R58        2.91906  -0.00090   0.00000  -0.00039  -0.00039   2.91866
   R59        1.85188   0.11173   0.00000   0.04105   0.04105   1.89294
   R60        1.85196   0.11384   0.00000   0.04183   0.04183   1.89378
   R61        1.83285   0.12712   0.00000   0.04590   0.04590   1.87874
   R62        1.83306   0.12511   0.00000   0.04518   0.04518   1.87824
   R63        1.85192   0.11414   0.00000   0.04194   0.04194   1.89386
   R64        1.85181   0.11160   0.00000   0.04100   0.04100   1.89281
   R65        1.81435   0.13903   0.00000   0.04933   0.04933   1.86368
   R66        1.81337   0.14201   0.00000   0.05034   0.05034   1.86371
   R67        1.81450   0.14248   0.00000   0.05056   0.05056   1.86506
   R68        1.81377   0.13912   0.00000   0.04933   0.04933   1.86311
   R69        1.81423   0.14012   0.00000   0.04971   0.04971   1.86395
   R70        1.81394   0.14108   0.00000   0.05004   0.05004   1.86398
   R71        1.81458   0.13908   0.00000   0.04936   0.04936   1.86393
   R72        1.81426   0.14235   0.00000   0.05050   0.05050   1.86477
   R73        1.81385   0.14282   0.00000   0.05065   0.05065   1.86450
   R74        1.81381   0.14261   0.00000   0.05057   0.05057   1.86438
   R75        1.81432   0.14208   0.00000   0.05041   0.05041   1.86472
   R76        1.81374   0.13945   0.00000   0.04945   0.04945   1.86319
   R77        1.81370   0.13869   0.00000   0.04918   0.04918   1.86288
   R78        1.81421   0.14017   0.00000   0.04973   0.04973   1.86394
   R79        1.81381   0.13899   0.00000   0.04929   0.04929   1.86310
    A1        1.91071  -0.00262   0.00000  -0.00140  -0.00140   1.90931
    A2        1.91064  -0.00678   0.00000  -0.00361  -0.00361   1.90703
    A3        2.18553   0.00155   0.00000   0.00067   0.00067   2.18620
    A4        1.96263   0.00678   0.00000   0.00324   0.00324   1.96587
    A5        1.91075  -0.00582   0.00000  -0.00310  -0.00310   1.90765
    A6        2.02435  -0.00478   0.00000  -0.00228  -0.00228   2.02207
    A7        1.96517   0.00102   0.00000   0.00049   0.00049   1.96566
    A8        1.95868   0.00335   0.00000   0.00160   0.00160   1.96028
    A9        2.10289  -0.00184   0.00000  -0.00086  -0.00086   2.10203
   A10        2.04651   0.00021   0.00000   0.00010   0.00010   2.04661
   A11        2.08832   0.00162   0.00000   0.00076   0.00076   2.08908
   A12        1.87273   0.00112   0.00000   0.00068   0.00068   1.87341
   A13        1.88644  -0.00270   0.00000  -0.00161  -0.00161   1.88483
   A14        1.88655  -0.00050   0.00000  -0.00032  -0.00032   1.88623
   A15        1.88628   0.00127   0.00000   0.00081   0.00081   1.88709
   A16        1.88655   0.00102   0.00000   0.00066   0.00066   1.88721
   A17        2.03907  -0.00008   0.00000  -0.00013  -0.00013   2.03894
   A18        1.94598   0.00193   0.00000   0.00093   0.00093   1.94692
   A19        1.95215  -0.00070   0.00000  -0.00037  -0.00037   1.95178
   A20        1.83614  -0.00077   0.00000  -0.00033  -0.00033   1.83581
   A21        1.81525  -0.00151   0.00000  -0.00068  -0.00068   1.81457
   A22        1.97333  -0.00091   0.00000  -0.00047  -0.00047   1.97286
   A23        1.94450   0.00203   0.00000   0.00095   0.00095   1.94544
   A24        1.89045  -0.00020   0.00000  -0.00018  -0.00018   1.89027
   A25        1.89044  -0.00378   0.00000  -0.00225  -0.00225   1.88819
   A26        2.02194  -0.00223   0.00000  -0.00112  -0.00112   2.02082
   A27        1.87490  -0.00038   0.00000  -0.00014  -0.00014   1.87476
   A28        1.89055   0.00250   0.00000   0.00145   0.00144   1.89199
   A29        1.89060   0.00418   0.00000   0.00230   0.00229   1.89289
   A30        1.89893   0.00028   0.00000   0.00012   0.00012   1.89906
   A31        1.95709  -0.00021   0.00000  -0.00011  -0.00011   1.95698
   A32        2.04296  -0.00063   0.00000  -0.00031  -0.00031   2.04265
   A33        1.89908   0.00035   0.00000   0.00028   0.00028   1.89936
   A34        1.89912  -0.00074   0.00000  -0.00043  -0.00043   1.89869
   A35        1.75947   0.00101   0.00000   0.00049   0.00049   1.75996
   A36        2.08064  -0.00077   0.00000  -0.00038  -0.00038   2.08026
   A37        2.06792   0.00085   0.00000   0.00043   0.00043   2.06835
   A38        2.13276  -0.00001   0.00000  -0.00001  -0.00001   2.13275
   A39        1.89205   0.00011   0.00000   0.00006   0.00005   1.89211
   A40        1.92113   0.00057   0.00000   0.00037   0.00037   1.92150
   A41        1.92114  -0.00085   0.00000  -0.00044  -0.00044   1.92070
   A42        1.92117   0.00065   0.00000   0.00037   0.00037   1.92154
   A43        1.92122  -0.00110   0.00000  -0.00071  -0.00071   1.92052
   A44        1.88731   0.00061   0.00000   0.00034   0.00034   1.88765
   A45        1.87442   0.00097   0.00000   0.00069   0.00069   1.87512
   A46        1.90487  -0.00229   0.00000  -0.00138  -0.00138   1.90349
   A47        1.87912  -0.00008   0.00000  -0.00010  -0.00011   1.87902
   A48        1.93669   0.00181   0.00000   0.00097   0.00097   1.93766
   A49        1.88759   0.00079   0.00000   0.00049   0.00049   1.88808
   A50        1.97755  -0.00113   0.00000  -0.00061  -0.00061   1.97694
   A51        1.79675   0.00239   0.00000   0.00140   0.00140   1.79815
   A52        1.87927  -0.00158   0.00000  -0.00094  -0.00094   1.87833
   A53        1.90440  -0.00141   0.00000  -0.00079  -0.00079   1.90361
   A54        1.96149  -0.00173   0.00000  -0.00095  -0.00095   1.96055
   A55        1.97446   0.00128   0.00000   0.00077   0.00077   1.97523
   A56        1.93902   0.00094   0.00000   0.00045   0.00045   1.93947
   A57        1.82293  -0.00001   0.00000  -0.00007  -0.00007   1.82285
   A58        2.03845   0.00003   0.00000   0.00006   0.00006   2.03850
   A59        2.09821  -0.00172   0.00000  -0.00092  -0.00092   2.09730
   A60        1.82292   0.00196   0.00000   0.00126   0.00126   1.82418
   A61        1.82296  -0.00080   0.00000  -0.00052  -0.00052   1.82244
   A62        1.82816   0.00093   0.00000   0.00043   0.00043   1.82859
   A63        1.93774  -0.00033   0.00000  -0.00025  -0.00024   1.93750
   A64        1.92371   0.00270   0.00000   0.00130   0.00130   1.92501
   A65        1.88301  -0.00906   0.00000  -0.00542  -0.00542   1.87758
   A66        1.95098  -0.00325   0.00000  -0.00146  -0.00146   1.94952
   A67        1.88285   0.00423   0.00000   0.00241   0.00241   1.88526
   A68        1.88296   0.00566   0.00000   0.00338   0.00338   1.88634
   A69        1.86134  -0.00000   0.00000  -0.00008  -0.00008   1.86126
   A70        1.89438  -0.00150   0.00000  -0.00062  -0.00062   1.89376
   A71        1.93557   0.00058   0.00000   0.00016   0.00016   1.93573
   A72        1.95379   0.00101   0.00000   0.00043   0.00043   1.95421
   A73        1.89365  -0.00062   0.00000  -0.00017  -0.00017   1.89348
   A74        1.92455   0.00055   0.00000   0.00028   0.00028   1.92483
   A75        1.97458  -0.00230   0.00000  -0.00130  -0.00130   1.97328
   A76        1.86209   0.00179   0.00000   0.00105   0.00104   1.86314
   A77        1.85943   0.00187   0.00000   0.00121   0.00121   1.86064
   A78        1.86209  -0.00524   0.00000  -0.00306  -0.00306   1.85904
   A79        2.03363   0.00027   0.00000  -0.00001  -0.00001   2.03362
   A80        1.86212   0.00413   0.00000   0.00243   0.00243   1.86455
   A81        1.93184   0.00249   0.00000   0.00140   0.00140   1.93323
   A82        1.93189  -0.00070   0.00000  -0.00042  -0.00042   1.93147
   A83        1.83757  -0.00140   0.00000  -0.00068  -0.00068   1.83690
   A84        1.89881  -0.00093   0.00000  -0.00052  -0.00052   1.89829
   A85        1.93177  -0.00088   0.00000  -0.00051  -0.00051   1.93126
   A86        1.93186   0.00145   0.00000   0.00075   0.00075   1.93261
   A87        1.93548  -0.00134   0.00000  -0.00063  -0.00063   1.93485
   A88        1.91056   0.00101   0.00000   0.00066   0.00066   1.91123
   A89        1.91043   0.00292   0.00000   0.00156   0.00156   1.91198
   A90        1.91039  -0.00031   0.00000  -0.00033  -0.00033   1.91006
   A91        1.91042  -0.00235   0.00000  -0.00136  -0.00135   1.90907
   A92        1.88587   0.00011   0.00000   0.00011   0.00011   1.88598
   A93        1.77164   0.00048   0.00000   0.00030   0.00030   1.77193
   A94        1.93657   0.00041   0.00000   0.00022   0.00022   1.93679
   A95        1.95515  -0.00055   0.00000  -0.00032  -0.00032   1.95483
   A96        1.93641   0.00077   0.00000   0.00051   0.00051   1.93691
   A97        1.92186   0.00011   0.00000   0.00004   0.00004   1.92190
   A98        1.93644  -0.00105   0.00000  -0.00065  -0.00065   1.93579
   A99        1.90802  -0.00167   0.00000  -0.00080  -0.00080   1.90722
   A100       1.93228   0.00074   0.00000   0.00039   0.00039   1.93267
   A101       1.91072   0.00141   0.00000   0.00082   0.00082   1.91154
   A102       1.89092  -0.00008   0.00000  -0.00015  -0.00015   1.89078
   A103       1.91096   0.00151   0.00000   0.00078   0.00078   1.91174
   A104       1.91073  -0.00191   0.00000  -0.00104  -0.00104   1.90969
   A105       1.83597   0.00111   0.00000   0.00061   0.00061   1.83659
   A106       1.95825  -0.00017   0.00000  -0.00013  -0.00013   1.95812
   A107       1.90071  -0.00138   0.00000  -0.00082  -0.00082   1.89989
   A108       1.96536  -0.00062   0.00000  -0.00022  -0.00022   1.96515
   A109       1.90070   0.00139   0.00000   0.00078   0.00078   1.90148
   A110       1.90080  -0.00027   0.00000  -0.00021  -0.00021   1.90059
   A111       1.97295  -0.00038   0.00000  -0.00024  -0.00024   1.97271
   A112       1.90196   0.00018   0.00000   0.00017   0.00017   1.90213
   A113       1.90185  -0.00352   0.00000  -0.00213  -0.00213   1.89973
   A114       1.90187   0.00259   0.00000   0.00154   0.00154   1.90342
   A115       1.90195   0.00014   0.00000   0.00002   0.00001   1.90197
   A116       1.88112   0.00106   0.00000   0.00069   0.00069   1.88181
   A117       1.88604   0.00084   0.00000   0.00032   0.00032   1.88636
   A118       1.92466  -0.00151   0.00000  -0.00077  -0.00077   1.92389
   A119       1.86927   0.00251   0.00000   0.00158   0.00158   1.87085
   A120       2.03783  -0.00105   0.00000  -0.00053  -0.00053   2.03729
   A121       1.86935  -0.00236   0.00000  -0.00138  -0.00138   1.86798
   A122       1.86920   0.00188   0.00000   0.00098   0.00098   1.87018
   A123       1.92832  -0.00078   0.00000  -0.00050  -0.00050   1.92782
   A124       1.71507   0.00002   0.00000   0.00008   0.00008   1.71516
   A125       1.91725   0.00252   0.00000   0.00152   0.00152   1.91877
   A126       2.05817   0.00031   0.00000   0.00014   0.00014   2.05831
   A127       1.91711  -0.00215   0.00000  -0.00127  -0.00127   1.91584
   A128       1.91698   0.00060   0.00000   0.00035   0.00035   1.91732
   A129       1.91040  -0.00952   0.00000  -0.00514  -0.00514   1.90526
   A130       1.91102   0.00450   0.00000   0.00242   0.00242   1.91344
   A131       1.91036   0.00415   0.00000   0.00225   0.00225   1.91261
   A132       1.91095  -0.00005   0.00000  -0.00011  -0.00011   1.91084
   A133       1.91019   0.00088   0.00000   0.00041   0.00041   1.91060
   A134       1.91088   0.00004   0.00000   0.00016   0.00016   1.91104
   A135       1.91066  -0.01154   0.00000  -0.00620  -0.00620   1.90446
   A136       1.91027   0.00520   0.00000   0.00281   0.00281   1.91308
   A137       1.91041   0.00287   0.00000   0.00154   0.00154   1.91196
   A138       1.91074   0.00208   0.00000   0.00107   0.00108   1.91181
   A139       1.91108   0.00179   0.00000   0.00087   0.00087   1.91194
   A140       1.91064  -0.00041   0.00000  -0.00010  -0.00010   1.91054
   A141       1.91072  -0.00943   0.00000  -0.00508  -0.00508   1.90564
   A142       1.91077   0.00600   0.00000   0.00322   0.00322   1.91399
   A143       1.91099   0.00400   0.00000   0.00216   0.00216   1.91315
   A144       1.91016  -0.00005   0.00000  -0.00009  -0.00008   1.91008
   A145       1.91054   0.00066   0.00000   0.00028   0.00028   1.91082
   A146       1.91062  -0.00117   0.00000  -0.00050  -0.00050   1.91012
   A147       1.91045   0.00390   0.00000   0.00211   0.00211   1.91256
   A148       1.91021   0.00514   0.00000   0.00277   0.00277   1.91298
   A149       1.91042  -0.00909   0.00000  -0.00490  -0.00490   1.90552
   A150       1.91070  -0.00050   0.00000  -0.00014  -0.00014   1.91056
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   A157       1.91114  -0.00169   0.00000  -0.00087  -0.00087   1.91028
   A158       1.91080  -0.00094   0.00000  -0.00051  -0.00051   1.91029
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    D6        3.05628  -0.00047   0.00000  -0.00034  -0.00034   3.05594
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    D8        0.26886  -0.00049   0.00000  -0.00019  -0.00019   0.26867
    D9        1.69521  -0.00265   0.00000  -0.00133  -0.00133   1.69389
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   D11       -2.52825  -0.00320   0.00000  -0.00183  -0.00183  -2.53008
   D12       -2.37495  -0.00096   0.00000  -0.00058  -0.00058  -2.37553
   D13        1.66189   0.00084   0.00000   0.00042   0.00042   1.66231
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   D16       -1.01988  -0.00231   0.00000  -0.00131  -0.00132  -1.02120
   D17       -3.11399  -0.00003   0.00000  -0.00001  -0.00001  -3.11400
   D18       -3.07018  -0.00044   0.00000  -0.00038  -0.00038  -3.07056
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   D20        1.11141  -0.00254   0.00000  -0.00165  -0.00165   1.10976
   D21       -1.54054   0.00209   0.00000   0.00117   0.00117  -1.53937
   D22        0.50168  -0.00444   0.00000  -0.00262  -0.00262   0.49906
   D23        2.48598   0.00194   0.00000   0.00118   0.00118   2.48716
   D24       -2.81967   0.00040   0.00000   0.00021   0.00021  -2.81946
   D25        1.36920   0.00172   0.00000   0.00097   0.00098   1.37017
   D26       -0.72485  -0.00271   0.00000  -0.00157  -0.00157  -0.72642
   D27        2.72608   0.00080   0.00000   0.00042   0.00042   2.72650
   D28       -1.41463   0.00066   0.00000   0.00048   0.00048  -1.41415
   D29        0.69097  -0.00073   0.00000  -0.00042  -0.00042   0.69055
   D30       -3.11336  -0.00005   0.00000  -0.00004  -0.00004  -3.11340
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   D32       -1.01880  -0.00257   0.00000  -0.00149  -0.00149  -1.02030
   D33        0.91762   0.00027   0.00000   0.00019   0.00019   0.91781
   D34        3.01913   0.00077   0.00000   0.00056   0.00056   3.01969
   D35       -1.24315   0.00150   0.00000   0.00091   0.00091  -1.24224
   D36        3.12686   0.00029   0.00000   0.00021   0.00021   3.12707
   D37        1.03198   0.00343   0.00000   0.00201   0.00202   1.03399
   D38       -1.06279  -0.00192   0.00000  -0.00105  -0.00105  -1.06385
   D39       -0.69841  -0.00072   0.00000  -0.00039  -0.00039  -0.69880
   D40       -2.72681   0.00184   0.00000   0.00107   0.00107  -2.72575
   D41        1.42895   0.00085   0.00000   0.00059   0.00059   1.42953
   D42        2.76361  -0.00100   0.00000  -0.00055  -0.00055   2.76306
   D43        0.73521   0.00156   0.00000   0.00091   0.00091   0.73611
   D44       -1.39222   0.00057   0.00000   0.00042   0.00042  -1.39179
   D45       -0.36101   0.00171   0.00000   0.00107   0.00107  -0.35994
   D46        1.71960   0.00056   0.00000   0.00037   0.00037   1.71997
   D47       -2.38448   0.00090   0.00000   0.00058   0.00058  -2.38390
   D48        2.45254   0.00171   0.00000   0.00111   0.00111   2.45364
   D49       -1.75004   0.00057   0.00000   0.00041   0.00041  -1.74963
   D50        0.42906   0.00090   0.00000   0.00062   0.00062   0.42968
   D51        1.26035  -0.00181   0.00000  -0.00104  -0.00104   1.25931
   D52       -2.86685  -0.00091   0.00000  -0.00059  -0.00059  -2.86745
   D53       -0.79946   0.00680   0.00000   0.00422   0.00422  -0.79524
   D54       -1.56360  -0.00143   0.00000  -0.00089  -0.00089  -1.56449
   D55        0.59238  -0.00052   0.00000  -0.00044  -0.00044   0.59194
   D56        2.65977   0.00719   0.00000   0.00437   0.00437   2.66414
   D57       -0.46573  -0.00184   0.00000  -0.00120  -0.00120  -0.46693
   D58       -2.48279  -0.00056   0.00000  -0.00046  -0.00046  -2.48325
   D59        1.58706  -0.00146   0.00000  -0.00092  -0.00092   1.58614
   D60        1.55582  -0.00127   0.00000  -0.00081  -0.00082   1.55500
   D61       -0.46124   0.00001   0.00000  -0.00008  -0.00008  -0.46132
   D62       -2.67458  -0.00089   0.00000  -0.00054  -0.00054  -2.67512
   D63       -2.59661   0.00104   0.00000   0.00061   0.00061  -2.59600
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   D65       -0.54382   0.00141   0.00000   0.00089   0.00089  -0.54293
   D66        0.58307   0.00249   0.00000   0.00157   0.00157   0.58464
   D67       -1.55482   0.00233   0.00000   0.00145   0.00145  -1.55337
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   D69       -1.43868   0.00090   0.00000   0.00060   0.00060  -1.43808
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   D71        0.59644   0.00054   0.00000   0.00034   0.00034   0.59679
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   D73        0.57600  -0.00169   0.00000  -0.00103  -0.00103   0.57497
   D74       -1.53417  -0.00190   0.00000  -0.00116  -0.00116  -1.53533
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   D77       -1.47264   0.00002   0.00000  -0.00002  -0.00002  -1.47266
   D78       -1.48384   0.00096   0.00000   0.00076   0.00076  -1.48308
   D79        2.79654  -0.00147   0.00000  -0.00077  -0.00077   2.79577
   D80        0.55172  -0.00109   0.00000  -0.00050  -0.00050   0.55122
   D81        0.62978   0.00255   0.00000   0.00149   0.00149   0.63127
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   D83        2.66534   0.00050   0.00000   0.00023   0.00023   2.66556
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   D87        0.90815   0.00088   0.00000   0.00049   0.00049   0.90864
   D88       -1.25574   0.00165   0.00000   0.00090   0.00090  -1.25484
   D89        2.96012  -0.00520   0.00000  -0.00333  -0.00333   2.95679
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   D92        0.84815  -0.00620   0.00000  -0.00379  -0.00379   0.84436
   D93        2.91369   0.00097   0.00000   0.00055   0.00055   2.91423
   D94       -1.28767   0.00027   0.00000   0.00010   0.00010  -1.28757
   D95        0.82043  -0.00071   0.00000  -0.00042  -0.00042   0.82001
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   D98        2.92284   0.00031   0.00000   0.00009   0.00009   2.92294
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   D111      -1.11851  -0.00127   0.00000  -0.00076  -0.00076  -1.11927
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   D113       0.97628  -0.00064   0.00000  -0.00037  -0.00037   0.97590
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   D118       0.94307   0.00235   0.00000   0.00141   0.00141   0.94448
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   D143       0.55820  -0.00049   0.00000  -0.00028  -0.00028   0.55791
   D144       1.11149   0.00058   0.00000   0.00034   0.00034   1.11183
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   D148       1.08646   0.00206   0.00000   0.00125   0.00125   1.08770
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   D153       0.98001  -0.00245   0.00000  -0.00155  -0.00155   0.97846
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   D158       0.92359   0.00189   0.00000   0.00112   0.00112   0.92471
   D159       3.07925  -0.00189   0.00000  -0.00115  -0.00115   3.07810
   D160       0.91836  -0.00093   0.00000  -0.00051  -0.00051   0.91785
   D161      -1.17575   0.00136   0.00000   0.00088   0.00088  -1.17487
   D162      -0.87934  -0.00065   0.00000  -0.00039  -0.00039  -0.87973
   D163       1.08725   0.00040   0.00000   0.00025   0.00025   1.08751
   D164      -2.96373   0.00150   0.00000   0.00090   0.00090  -2.96282
   D165      -2.94157  -0.00151   0.00000  -0.00096  -0.00096  -2.94253
   D166      -0.97498  -0.00046   0.00000  -0.00032  -0.00032  -0.97530
   D167       1.25722   0.00065   0.00000   0.00033   0.00033   1.25755
   D168       1.21422  -0.00308   0.00000  -0.00188  -0.00188   1.21234
   D169      -3.10237  -0.00203   0.00000  -0.00124  -0.00124  -3.10361
   D170      -0.87017  -0.00093   0.00000  -0.00059  -0.00059  -0.87076
   D171       1.29216  -0.00349   0.00000  -0.00209  -0.00209   1.29008
   D172      -0.75005  -0.00109   0.00000  -0.00071  -0.00071  -0.75077
   D173      -2.82689  -0.00269   0.00000  -0.00155  -0.00155  -2.82845
   D174      -2.97061  -0.00199   0.00000  -0.00108  -0.00108  -2.97169
   D175       1.27036   0.00041   0.00000   0.00030   0.00030   1.27065
   D176      -0.80648  -0.00118   0.00000  -0.00055  -0.00055  -0.80702
   D177      -0.81602   0.00015   0.00000   0.00011   0.00011  -0.81591
   D178      -2.85823   0.00255   0.00000   0.00148   0.00148  -2.85675
   D179       1.34811   0.00096   0.00000   0.00064   0.00064   1.34875
   D180       1.59820   0.00220   0.00000   0.00129   0.00129   1.59949
   D181      -2.73334   0.00186   0.00000   0.00112   0.00112  -2.73222
   D182      -0.51965   0.00096   0.00000   0.00054   0.00054  -0.51910
   D183      -0.39051  -0.00058   0.00000  -0.00038  -0.00038  -0.39089
   D184       1.56114  -0.00092   0.00000  -0.00055  -0.00055   1.56059
   D185      -2.50836  -0.00182   0.00000  -0.00112  -0.00112  -2.50948
   D186      -2.61568  -0.00006   0.00000  -0.00010  -0.00010  -2.61578
   D187      -0.66403  -0.00041   0.00000  -0.00027  -0.00027  -0.66430
   D188       1.54966  -0.00130   0.00000  -0.00084  -0.00084   1.54882
   D189      -0.44442   0.00090   0.00000   0.00054   0.00054  -0.44388
   D190       1.66238   0.00091   0.00000   0.00053   0.00053   1.66291
   D191      -2.53255   0.00145   0.00000   0.00081   0.00081  -2.53174
   D192      -2.44723  -0.00043   0.00000  -0.00025  -0.00025  -2.44748
   D193      -0.34043  -0.00041   0.00000  -0.00026  -0.00026  -0.34069
   D194       1.74783   0.00012   0.00000   0.00002   0.00002   1.74785
   D195       1.92438  -0.00061   0.00000  -0.00030  -0.00030   1.92408
   D196      -2.25201  -0.00060   0.00000  -0.00031  -0.00031  -2.25231
   D197      -0.16375  -0.00006   0.00000  -0.00003  -0.00003  -0.16378
   D198       2.99629  -0.00087   0.00000  -0.00051  -0.00051   2.99578
   D199       0.92799  -0.00008   0.00000  -0.00002  -0.00002   0.92797
   D200      -1.28576   0.00214   0.00000   0.00133   0.00133  -1.28444
   D201      -1.25135  -0.00251   0.00000  -0.00155  -0.00155  -1.25290
   D202       2.96353  -0.00172   0.00000  -0.00106  -0.00106   2.96247
   D203       0.74978   0.00050   0.00000   0.00030   0.00030   0.75007
   D204       0.66020  -0.00032   0.00000  -0.00021  -0.00021   0.65999
   D205      -1.40810   0.00047   0.00000   0.00029   0.00029  -1.40782
   D206       2.66133   0.00269   0.00000   0.00164   0.00164   2.66297
   D207      -0.98961   0.00172   0.00000   0.00083   0.00083  -0.98878
   D208       1.12010   0.00192   0.00000   0.00104   0.00104   1.12114
   D209      -3.09917   0.00048   0.00000   0.00018   0.00018  -3.09898
   D210       1.07986   0.00046   0.00000   0.00027   0.00027   1.08013
   D211      -3.09362   0.00066   0.00000   0.00048   0.00048  -3.09314
   D212      -1.02970  -0.00078   0.00000  -0.00038  -0.00038  -1.03008
   D213      -3.07555   0.00137   0.00000   0.00078   0.00078  -3.07477
   D214      -0.96585   0.00157   0.00000   0.00099   0.00099  -0.96486
   D215       1.09808   0.00013   0.00000   0.00013   0.00013   1.09820
   D216       1.05609  -0.00136   0.00000  -0.00082  -0.00082   1.05527
   D217      -1.05114  -0.00122   0.00000  -0.00072  -0.00072  -1.05186
   D218      -3.13398   0.00027   0.00000   0.00017   0.00017  -3.13381
   D219      -0.99368  -0.00100   0.00000  -0.00058  -0.00058  -0.99426
   D220      -3.10091  -0.00086   0.00000  -0.00048  -0.00048  -3.10139
   D221       1.09943   0.00062   0.00000   0.00041   0.00041   1.09984
   D222      -3.10364  -0.00127   0.00000  -0.00084  -0.00084  -3.10448
   D223       1.07231  -0.00113   0.00000  -0.00075  -0.00075   1.07157
   D224      -1.01053   0.00035   0.00000   0.00015   0.00015  -1.01038
   D225      -1.08511  -0.00271   0.00000  -0.00159  -0.00159  -1.08670
   D226       1.03234  -0.00090   0.00000  -0.00044  -0.00044   1.03190
   D227       3.08072   0.00192   0.00000   0.00126   0.00126   3.08198
   D228       0.95370  -0.00276   0.00000  -0.00170  -0.00170   0.95200
   D229       3.07114  -0.00094   0.00000  -0.00055  -0.00055   3.07059
   D230      -1.16366   0.00187   0.00000   0.00115   0.00116  -1.16251
   D231       3.09924  -0.00156   0.00000  -0.00110  -0.00110   3.09814
   D232      -1.06650   0.00025   0.00000   0.00005   0.00005  -1.06646
   D233       0.98188   0.00307   0.00000   0.00175   0.00175   0.98363
   D234       2.37143  -0.00166   0.00000  -0.00100  -0.00100   2.37042
   D235      -1.81965  -0.00331   0.00000  -0.00184  -0.00184  -1.82150
   D236       0.26333  -0.00264   0.00000  -0.00159  -0.00159   0.26174
   D237       0.14934  -0.00035   0.00000  -0.00027  -0.00027   0.14907
   D238       2.24145  -0.00201   0.00000  -0.00112  -0.00112   2.24033
   D239      -1.95875  -0.00134   0.00000  -0.00086  -0.00086  -1.95961
   D240      -1.92748   0.00312   0.00000   0.00185   0.00185  -1.92562
   D241       0.16463   0.00147   0.00000   0.00101   0.00101   0.16564
   D242       2.24762   0.00214   0.00000   0.00126   0.00126   2.24888
   D243      -0.41024   0.00091   0.00000   0.00049   0.00049  -0.40975
   D244      -2.46894  -0.00016   0.00000  -0.00015  -0.00015  -2.46909
   D245       1.66356   0.00058   0.00000   0.00030   0.00030   1.66387
   D246      -2.49841  -0.00078   0.00000  -0.00051  -0.00051  -2.49892
   D247       1.72607  -0.00184   0.00000  -0.00114  -0.00114   1.72493
   D248      -0.42461  -0.00111   0.00000  -0.00069  -0.00069  -0.42530
   D249       1.67804   0.00002   0.00000  -0.00001  -0.00001   1.67803
   D250      -0.38066  -0.00105   0.00000  -0.00065  -0.00065  -0.38131
   D251      -2.53134  -0.00031   0.00000  -0.00020  -0.00020  -2.53154
   D252      -1.73364  -0.00054   0.00000  -0.00030  -0.00030  -1.73394
   D253       0.33388   0.00033   0.00000   0.00025   0.00025   0.33413
   D254       2.44399   0.00149   0.00000   0.00095   0.00095   2.44495
   D255       2.59187  -0.00089   0.00000  -0.00051  -0.00051   2.59136
   D256      -1.62380  -0.00002   0.00000   0.00004   0.00004  -1.62376
   D257       0.48632   0.00115   0.00000   0.00074   0.00074   0.48706
   D258       0.44121  -0.00121   0.00000  -0.00074  -0.00074   0.44047
   D259       2.50873  -0.00034   0.00000  -0.00019  -0.00019   2.50854
   D260      -1.66434   0.00082   0.00000   0.00051   0.00051  -1.66383
         Item               Value     Threshold  Converged?
 Maximum Force            0.251038     0.000450     NO 
 RMS     Force            0.039827     0.000300     NO 
 Maximum Displacement     0.062243     0.001800     NO 
 RMS     Displacement     0.013832     0.001200     NO 
 Predicted change in Energy=-2.371892D-01
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C25H39NO9
 Framework group  C1[X(C25H39NO9)]
 Deg. of freedom   216
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -0.294150   -2.573184    1.354377
      2          1           0       -0.796341   -3.142700    0.963554
      3          8           0        5.289981   -1.038129   -0.891792
      4          1           0        5.420645   -0.950359   -0.052605
      5          8           0        2.203339    0.531583    1.707686
      6          8           0        0.747250    3.453914   -0.036833
      7          8           0       -1.732498   -2.528865   -0.944712
      8          1           0       -1.045531   -2.711357   -1.418057
      9          8           0        0.950337   -2.404936   -1.376502
     10          8           0       -4.680128    0.131637    1.172215
     11          8           0       -3.843067   -0.408707   -1.920975
     12          8           0        4.219734   -0.330085    1.555862
     13          7           0       -0.084671   -0.261421    1.504095
     14          6           0       -2.784403   -1.136068    0.611421
     15          1           0       -3.517803   -1.644789    0.176256
     16          1           0       -2.598942   -1.572442    1.484785
     17          6           0        0.792301    1.054456   -0.320950
     18          6           0       -0.483136   -0.397213    2.913543
     19          1           0       -1.323314   -0.926313    2.950714
     20          1           0       -0.686522    0.509343    3.267184
     21          6           0       -2.781808    0.480340   -1.605752
     22          1           0       -2.684789    1.144689   -2.350248
     23          6           0        3.206819    0.030702    0.988954
     24          6           0        2.949193    2.529137   -0.404426
     25          1           0        3.107455    2.531489    0.576751
     26          1           0        3.299290    3.379887   -0.780921
     27          6           0       -0.225303   -1.396646    0.576228
     28          6           0       -1.525311   -1.269294   -0.268156
     29          6           0       -0.645453    1.140051   -0.912481
     30          1           0       -0.532616    1.642642   -1.771604
     31          6           0        0.765347    0.793044    1.180259
     32          1           0        0.422380    1.617673    1.633192
     33          6           0        3.073745    0.008695   -0.533501
     34          6           0        1.062311   -1.478230   -0.288270
     35          1           0        1.786547   -1.823403    0.311477
     36          6           0       -1.688497    1.972579   -0.106796
     37          1           0       -1.443242    2.008414    0.855159
     38          1           0       -1.742780    2.900503   -0.457537
     39          6           0        3.658441    1.339949   -1.047220
     40          1           0        4.628734    1.378450   -0.835872
     41          1           0        3.556133    1.385860   -2.035118
     42          6           0       -3.031968    1.236023   -0.299262
     43          1           0       -3.786542    1.887007   -0.400497
     44          6           0        1.577433   -0.143050   -0.893240
     45          1           0        1.473103   -0.166557   -1.889213
     46          6           0       -3.286305    0.276974    0.884371
     47          1           0       -2.823271    0.635311    1.697694
     48          6           0        3.890104   -1.150919   -1.140830
     49          1           0        3.562783   -2.010662   -0.763849
     50          1           0        3.739445   -1.172512   -2.123030
     51          6           0        1.466085    2.405802   -0.691190
     52          1           0        1.344106    2.533992   -1.677630
     53          6           0       -1.398049   -0.150245   -1.316886
     54          1           0       -1.008373   -0.520660   -2.161998
     55          6           0       -3.693066   -0.992813   -3.205290
     56          1           0       -4.444877   -1.609384   -3.370330
     57          1           0       -2.843433   -1.492009   -3.245089
     58          1           0       -3.691474   -0.284604   -3.892676
     59          6           0        1.312603   -3.763078   -1.082354
     60          1           0        1.487984   -4.240628   -1.926874
     61          1           0        0.574569   -4.205586   -0.600281
     62          1           0        2.124429   -3.774179   -0.522222
     63          6           0       -5.191549    1.202802    1.952414
     64          1           0       -6.145494    1.038929    2.142209
     65          1           0       -5.096347    2.050240    1.455882
     66          1           0       -4.692514    1.261835    2.801509
     67          6           0        0.511141    4.565979   -0.884919
     68          1           0       -0.040542    4.284808   -1.652998
     69          1           0        1.371620    4.922294   -1.211000
     70          1           0        0.036862    5.265562   -0.377226
     71          6           0        0.541035   -1.055019    3.831945
     72          1           0        0.683543   -1.989039    3.550723
     73          1           0        0.207303   -1.038371    4.759975
     74          1           0        1.393879   -0.563014    3.780864
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.1892270           0.1080121           0.0977539
 Standard basis: def2SVPP (5D, 7F)
 There are   603 symmetry adapted cartesian basis functions of A   symmetry.
 There are   568 symmetry adapted basis functions of A   symmetry.
   568 basis functions,  1031 primitive gaussians,   603 cartesian basis functions
   134 alpha electrons      134 beta electrons
       nuclear repulsion energy      4791.3103307035 Hartrees.
 NAtoms=   74 NActive=   74 NUniq=   74 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Nuclear repulsion after empirical dispersion term =     4791.2124364845 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : C-PCM.
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : On-the-fly selection.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   74.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Chloroform, Eps=   4.711300 Eps(inf)=   2.090627
 ------------------------------------------------------------------------------
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   41616 NPrTT=  166748 LenC2=   38245 LenP2D=  100688.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   568 RedAO= T EigKep=  2.92D-04  NBF=   568
 NBsUse=   568 1.00D-06 EigRej= -1.00D+00 NBFU=   568
 Initial guess from the checkpoint file:  "checkpoint.chk"
 B after Tr=    -0.000000   -0.000000    0.000000
         Rot=    1.000000   -0.000435   -0.000087    0.000070 Ang=  -0.05 deg.
 ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor= 4639 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor= 4639 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Inv3:  Mode=1 IEnd=    43024107.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.11D-15 for   3763.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.16D-15 for   3787     78.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.22D-15 for   3763.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.44D-15 for   3765    350.
 Error on total polarization charges =  0.00769
 SCF Done:  E(RwB97XD) =  -1705.68523517     A.U. after   14 cycles
            NFock= 14  Conv=0.54D-08     -V/T= 2.0054
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   41616 NPrTT=  166748 LenC2=   38245 LenP2D=  100688.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8          -0.038760194   -0.052812935    0.155695845
      2        1           0.043435644    0.047204036   -0.157293518
      3        8           0.053527252   -0.102647171   -0.138779582
      4        1          -0.040272371    0.102071490    0.129025582
      5        8           0.016771880   -0.001107661   -0.003035825
      6        8          -0.003761790    0.001006358   -0.002090845
      7        8           0.114265321    0.115123877    0.058498456
      8        1          -0.113807659   -0.117563601   -0.047793128
      9        8          -0.001724480    0.003484026    0.001392341
     10        8          -0.003234084   -0.001262808    0.005039595
     11        8          -0.003658262   -0.005682579    0.006156183
     12        8           0.005088214    0.000359365   -0.002078213
     13        7          -0.004055457    0.006692015   -0.006455387
     14        6          -0.000550147   -0.092591528    0.053542013
     15        1           0.041831322    0.020476945   -0.079204428
     16        1          -0.050435649    0.074362199    0.029366265
     17        6          -0.002935151   -0.003504641   -0.003147577
     18        6          -0.091350957   -0.051197077   -0.028146151
     19        1           0.042017268    0.063830155   -0.054308847
     20        1           0.057271449   -0.015690540    0.076056612
     21        6          -0.029440980    0.093117825   -0.007406234
     22        1           0.034441255   -0.082446194   -0.001876721
     23        6          -0.000592022    0.002549679    0.003738021
     24        6           0.004233651    0.026472647   -0.108215673
     25        1          -0.028262897    0.059339664    0.068245778
     26        1           0.021942574   -0.083518060    0.041001796
     27        6          -0.004123239    0.004082090    0.010699348
     28        6           0.001009269    0.000575824   -0.015511626
     29        6          -0.023689378    0.077059135    0.018713633
     30        1           0.023430902   -0.079732051   -0.020743385
     31        6          -0.051235813   -0.010727393   -0.069864069
     32        1           0.035769996    0.005369471    0.078928442
     33        6           0.001351434   -0.003454268   -0.001442114
     34        6           0.071539676   -0.035530831   -0.045966648
     35        1          -0.073071505    0.031705991    0.032460230
     36        6          -0.023391993    0.017644828   -0.105634061
     37        1          -0.030484023    0.052349020    0.070305262
     38        1           0.053742781   -0.066443470    0.037662357
     39        6           0.052219922    0.094090299    0.027189034
     40        1          -0.081236252   -0.029515026    0.039038834
     41        1           0.027384755   -0.065136769   -0.065885081
     42        6          -0.085028571    0.000951982   -0.012178268
     43        1           0.084216115   -0.000895766    0.014960155
     44        6          -0.017676252    0.055639371    0.063736943
     45        1           0.020812586   -0.054859934   -0.062605715
     46        6           0.040738523   -0.012568261   -0.087366236
     47        1          -0.028388179    0.016466685    0.081239424
     48        6          -0.017854195   -0.015092992    0.118110848
     49        1          -0.023942063    0.083385176   -0.042842598
     50        1           0.026237529   -0.064164147   -0.065340496
     51        6          -0.016952928    0.064263233    0.061208004
     52        1           0.028176782   -0.060779627   -0.057098712
     53        6           0.036115626    0.045291802    0.059053147
     54        1          -0.036174958   -0.049041887   -0.060373905
     55        6           0.011043433    0.048940541    0.096026832
     56        1           0.037928284    0.061287541   -0.075988982
     57        1          -0.103934187   -0.018146391   -0.018346593
     58        1           0.052954403   -0.093762187    0.001503052
     59        6           0.081850099   -0.049544764    0.055116058
     60        1          -0.020883601   -0.052015539   -0.088549041
     61        1           0.030234454    0.098986741   -0.021136560
     62        1          -0.086162126    0.003665532    0.062179679
     63        6          -0.067398251   -0.024913956   -0.085175084
     64        1           0.071072055    0.070700943   -0.030481061
     65        1           0.050490954   -0.089026176    0.033118032
     66        1          -0.057684658    0.038920075    0.082495288
     67        6          -0.073481796    0.078429969   -0.012770809
     68        1           0.052349378   -0.017796341   -0.092480198
     69        1          -0.049646984   -0.090360821    0.029767912
     70        1           0.068351888    0.028369176    0.074477167
     71        6           0.087651495   -0.039138824   -0.030403776
     72        1          -0.058813383    0.021935664   -0.083557892
     73        1           0.012675794    0.087851151    0.057662287
     74        1          -0.050077527   -0.071380302    0.058164584
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.157293518 RMS     0.057243324

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.170379841 RMS     0.029516667
 Search for a local minimum.
 Step number   2 out of a maximum of  444
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    1    2
 DE= -2.30D-01 DEPred=-2.37D-01 R= 9.69D-01
 TightC=F SS=  1.41D+00  RLast= 3.00D-01 DXNew= 5.0454D-01 9.0128D-01
 Trust test= 9.69D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01
 ITU=  1  0
 Use linear search instead of GDIIS.
 Linear search step of   0.600 exceeds DXMaxT=   0.505 but not scaled.
 Quartic linear search produced a step of  2.00000.
 Iteration  1 RMS(Cart)=  0.02766801 RMS(Int)=  0.00011750
 Iteration  2 RMS(Cart)=  0.00018417 RMS(Int)=  0.00000537
 Iteration  3 RMS(Cart)=  0.00000006 RMS(Int)=  0.00000537
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.61379   0.16984   0.12832   0.00000   0.12832   1.74211
    R2        2.66880  -0.00665  -0.00618   0.00000  -0.00618   2.66261
    R3        1.61349   0.16932   0.12788   0.00000   0.12788   1.74137
    R4        2.69536  -0.01490  -0.01367   0.00000  -0.01367   2.68169
    R5        2.51726  -0.00324  -0.00307   0.00000  -0.00307   2.51419
    R6        2.93630  -0.01796  -0.01809   0.00000  -0.01809   2.91820
    R7        2.70135  -0.00656  -0.00570   0.00000  -0.00570   2.69565
    R8        2.68027  -0.00066   0.00097   0.00000   0.00097   2.68124
    R9        1.61379   0.17038   0.12865   0.00000   0.12865   1.74244
   R10        2.73010  -0.01076  -0.01040   0.00000  -0.01040   2.71970
   R11        2.70935  -0.01003  -0.01006   0.00000  -0.01006   2.69929
   R12        2.71379  -0.00655  -0.00558   0.00000  -0.00558   2.70821
   R13        2.70351  -0.00958  -0.00887   0.00000  -0.00887   2.69464
   R14        2.68425  -0.00288  -0.00117   0.00000  -0.00117   2.68308
   R15        2.68317  -0.01309  -0.01185   0.00000  -0.01185   2.67132
   R16        2.68124  -0.00165  -0.00008   0.00000  -0.00008   2.68117
   R17        2.29705  -0.00543  -0.00391   0.00000  -0.00391   2.29313
   R18        2.77973  -0.00555  -0.00572   0.00000  -0.00572   2.77402
   R19        2.78339  -0.00617  -0.00707   0.00000  -0.00708   2.77631
   R20        2.63161   0.00565   0.00486   0.00000   0.00486   2.63646
   R21        1.87649   0.09166   0.08715   0.00000   0.08715   1.96364
   R22        1.87796   0.09449   0.08987   0.00000   0.08987   1.96783
   R23        2.91332  -0.00118  -0.00160   0.00000  -0.00160   2.91172
   R24        2.88026   0.00402   0.00429   0.00000   0.00429   2.88455
   R25        2.94238   0.00003  -0.00070   0.00000  -0.00070   2.94168
   R26        2.88001   0.00165   0.00171   0.00000   0.00171   2.88173
   R27        2.91408  -0.00065  -0.00067   0.00000  -0.00067   2.91342
   R28        2.93802  -0.00230  -0.00304   0.00000  -0.00304   2.93498
   R29        1.87762   0.09373   0.08930   0.00000   0.08930   1.96691
   R30        1.87861   0.09631   0.09139   0.00000   0.09139   1.97000
   R31        2.88151   0.00795   0.00883   0.00000   0.00883   2.89033
   R32        1.89449   0.08936   0.08528   0.00000   0.08528   1.97977
   R33        2.89107   0.00103   0.00118   0.00000   0.00118   2.89224
   R34        2.92503  -0.00116  -0.00142   0.00000  -0.00142   2.92361
   R35        2.88829  -0.00031  -0.00062   0.00000  -0.00062   2.88767
   R36        1.87813   0.09472   0.08991   0.00000   0.08991   1.96804
   R37        1.87844   0.09557   0.09075   0.00000   0.09075   1.96919
   R38        2.88478   0.00077   0.00151   0.00000   0.00151   2.88629
   R39        2.86408   0.00113   0.00159   0.00000   0.00159   2.86567
   R40        2.93925  -0.00325  -0.00514   0.00000  -0.00514   2.93411
   R41        2.93484  -0.00452  -0.00610   0.00000  -0.00611   2.92873
   R42        2.90815  -0.00099  -0.00175   0.00000  -0.00175   2.90641
   R43        1.89296   0.08546   0.08170   0.00000   0.08170   1.97466
   R44        2.94590   0.00291   0.00297   0.00000   0.00297   2.94886
   R45        2.92438  -0.00019  -0.00035   0.00000  -0.00035   2.92404
   R46        1.89236   0.08413   0.08090   0.00000   0.08090   1.97326
   R47        2.91411  -0.00045  -0.00056   0.00000  -0.00056   2.91355
   R48        2.92229   0.00010  -0.00027   0.00000  -0.00027   2.92203
   R49        2.91533   0.00110   0.00077   0.00000   0.00077   2.91609
   R50        1.89290   0.08549   0.08173   0.00000   0.08173   1.97463
   R51        2.93610  -0.00079  -0.00139   0.00000  -0.00139   2.93471
   R52        1.87720   0.09271   0.08816   0.00000   0.08816   1.96536
   R53        1.87741   0.09338   0.08872   0.00000   0.08872   1.96613
   R54        2.91807   0.00044   0.00055   0.00000   0.00055   2.91861
   R55        1.87799   0.09479   0.09011   0.00000   0.09011   1.96810
   R56        1.87884   0.09656   0.09157   0.00000   0.09157   1.97041
   R57        1.89294   0.08547   0.08190   0.00000   0.08190   1.97484
   R58        2.91866  -0.00043  -0.00079   0.00000  -0.00079   2.91788
   R59        1.89294   0.08576   0.08210   0.00000   0.08210   1.97504
   R60        1.89378   0.08756   0.08365   0.00000   0.08365   1.97744
   R61        1.87874   0.09674   0.09179   0.00000   0.09179   1.97054
   R62        1.87824   0.09511   0.09036   0.00000   0.09036   1.96860
   R63        1.89386   0.08785   0.08388   0.00000   0.08388   1.97773
   R64        1.89281   0.08557   0.08200   0.00000   0.08200   1.97481
   R65        1.86368   0.10464   0.09866   0.00000   0.09866   1.96233
   R66        1.86371   0.10704   0.10067   0.00000   0.10067   1.96439
   R67        1.86506   0.10767   0.10112   0.00000   0.10112   1.96617
   R68        1.86311   0.10462   0.09867   0.00000   0.09867   1.96178
   R69        1.86395   0.10560   0.09942   0.00000   0.09942   1.96337
   R70        1.86398   0.10631   0.10007   0.00000   0.10007   1.96405
   R71        1.86393   0.10469   0.09871   0.00000   0.09871   1.96265
   R72        1.86477   0.10751   0.10101   0.00000   0.10101   1.96577
   R73        1.86450   0.10789   0.10130   0.00000   0.10130   1.96580
   R74        1.86438   0.10772   0.10114   0.00000   0.10114   1.96552
   R75        1.86472   0.10727   0.10082   0.00000   0.10082   1.96554
   R76        1.86319   0.10491   0.09889   0.00000   0.09889   1.96208
   R77        1.86288   0.10450   0.09836   0.00000   0.09836   1.96124
   R78        1.86394   0.10585   0.09945   0.00000   0.09945   1.96339
   R79        1.86310   0.10479   0.09858   0.00000   0.09858   1.96168
    A1        1.90931  -0.00410  -0.00279   0.00000  -0.00279   1.90652
    A2        1.90703  -0.00736  -0.00722   0.00000  -0.00722   1.89981
    A3        2.18620   0.00183   0.00135   0.00000   0.00135   2.18755
    A4        1.96587   0.00679   0.00648   0.00000   0.00648   1.97235
    A5        1.90765  -0.00680  -0.00620   0.00000  -0.00620   1.90145
    A6        2.02207  -0.00238  -0.00456   0.00000  -0.00456   2.01751
    A7        1.96566   0.00191   0.00098   0.00000   0.00098   1.96663
    A8        1.96028   0.00403   0.00320   0.00000   0.00320   1.96347
    A9        2.10203  -0.00089  -0.00172   0.00000  -0.00172   2.10031
   A10        2.04661  -0.00040   0.00021   0.00000   0.00021   2.04682
   A11        2.08908   0.00130   0.00152   0.00000   0.00153   2.09061
   A12        1.87341   0.00087   0.00136   0.00000   0.00136   1.87477
   A13        1.88483  -0.00249  -0.00321   0.00000  -0.00322   1.88162
   A14        1.88623  -0.00059  -0.00065   0.00000  -0.00065   1.88557
   A15        1.88709   0.00125   0.00162   0.00000   0.00162   1.88871
   A16        1.88721   0.00102   0.00132   0.00000   0.00132   1.88853
   A17        2.03894   0.00003  -0.00027   0.00000  -0.00027   2.03866
   A18        1.94692   0.00185   0.00187   0.00000   0.00187   1.94878
   A19        1.95178  -0.00051  -0.00074   0.00000  -0.00074   1.95105
   A20        1.83581  -0.00064  -0.00067   0.00000  -0.00067   1.83514
   A21        1.81457  -0.00147  -0.00136   0.00000  -0.00135   1.81321
   A22        1.97286  -0.00084  -0.00093   0.00000  -0.00093   1.97193
   A23        1.94544   0.00168   0.00189   0.00000   0.00189   1.94733
   A24        1.89027  -0.00014  -0.00036   0.00000  -0.00036   1.88991
   A25        1.88819  -0.00360  -0.00450   0.00000  -0.00449   1.88370
   A26        2.02082  -0.00137  -0.00224   0.00000  -0.00224   2.01858
   A27        1.87476  -0.00041  -0.00029   0.00000  -0.00031   1.87445
   A28        1.89199   0.00202   0.00289   0.00000   0.00288   1.89487
   A29        1.89289   0.00353   0.00459   0.00000   0.00458   1.89747
   A30        1.89906   0.00019   0.00024   0.00000   0.00024   1.89930
   A31        1.95698  -0.00024  -0.00021   0.00000  -0.00021   1.95677
   A32        2.04265  -0.00027  -0.00062   0.00000  -0.00062   2.04202
   A33        1.89936   0.00033   0.00056   0.00000   0.00056   1.89992
   A34        1.89869  -0.00079  -0.00087   0.00000  -0.00087   1.89782
   A35        1.75996   0.00082   0.00098   0.00000   0.00098   1.76095
   A36        2.08026  -0.00079  -0.00075   0.00000  -0.00075   2.07951
   A37        2.06835   0.00057   0.00086   0.00000   0.00086   2.06921
   A38        2.13275   0.00028  -0.00003   0.00000  -0.00003   2.13272
   A39        1.89211  -0.00010   0.00011   0.00000   0.00011   1.89222
   A40        1.92150   0.00057   0.00074   0.00000   0.00074   1.92224
   A41        1.92070  -0.00085  -0.00087   0.00000  -0.00087   1.91983
   A42        1.92154   0.00064   0.00075   0.00000   0.00075   1.92229
   A43        1.92052  -0.00101  -0.00142   0.00000  -0.00142   1.91910
   A44        1.88765   0.00074   0.00069   0.00000   0.00069   1.88834
   A45        1.87512   0.00100   0.00139   0.00000   0.00139   1.87651
   A46        1.90349  -0.00218  -0.00276   0.00000  -0.00277   1.90072
   A47        1.87902  -0.00007  -0.00021   0.00000  -0.00022   1.87880
   A48        1.93766   0.00183   0.00193   0.00000   0.00194   1.93959
   A49        1.88808   0.00054   0.00098   0.00000   0.00098   1.88906
   A50        1.97694  -0.00105  -0.00123   0.00000  -0.00123   1.97571
   A51        1.79815   0.00198   0.00280   0.00000   0.00280   1.80095
   A52        1.87833  -0.00140  -0.00188   0.00000  -0.00188   1.87645
   A53        1.90361  -0.00111  -0.00158   0.00000  -0.00159   1.90202
   A54        1.96055  -0.00115  -0.00189   0.00000  -0.00189   1.95866
   A55        1.97523   0.00100   0.00155   0.00000   0.00155   1.97679
   A56        1.93947   0.00061   0.00090   0.00000   0.00090   1.94036
   A57        1.82285  -0.00025  -0.00015   0.00000  -0.00015   1.82270
   A58        2.03850   0.00049   0.00011   0.00000   0.00011   2.03862
   A59        2.09730  -0.00142  -0.00183   0.00000  -0.00183   2.09546
   A60        1.82418   0.00185   0.00251   0.00000   0.00251   1.82670
   A61        1.82244  -0.00081  -0.00104   0.00000  -0.00105   1.82139
   A62        1.82859   0.00045   0.00085   0.00000   0.00085   1.82944
   A63        1.93750  -0.00019  -0.00049   0.00000  -0.00049   1.93701
   A64        1.92501   0.00243   0.00259   0.00000   0.00259   1.92760
   A65        1.87758  -0.00864  -0.01085   0.00000  -0.01084   1.86674
   A66        1.94952  -0.00268  -0.00292   0.00000  -0.00292   1.94660
   A67        1.88526   0.00371   0.00482   0.00000   0.00481   1.89007
   A68        1.88634   0.00530   0.00676   0.00000   0.00677   1.89311
   A69        1.86126   0.00003  -0.00017   0.00000  -0.00016   1.86109
   A70        1.89376  -0.00152  -0.00124   0.00000  -0.00124   1.89252
   A71        1.93573   0.00055   0.00032   0.00000   0.00032   1.93605
   A72        1.95421   0.00092   0.00085   0.00000   0.00085   1.95507
   A73        1.89348  -0.00073  -0.00033   0.00000  -0.00033   1.89315
   A74        1.92483   0.00074   0.00055   0.00000   0.00055   1.92538
   A75        1.97328  -0.00160  -0.00260   0.00000  -0.00260   1.97069
   A76        1.86314   0.00147   0.00209   0.00000   0.00205   1.86519
   A77        1.86064   0.00163   0.00241   0.00000   0.00241   1.86305
   A78        1.85904  -0.00512  -0.00611   0.00000  -0.00611   1.85292
   A79        2.03362   0.00009  -0.00002   0.00000  -0.00002   2.03360
   A80        1.86455   0.00397   0.00485   0.00000   0.00484   1.86939
   A81        1.93323   0.00235   0.00279   0.00000   0.00279   1.93603
   A82        1.93147  -0.00061  -0.00084   0.00000  -0.00084   1.93063
   A83        1.83690  -0.00099  -0.00136   0.00000  -0.00135   1.83554
   A84        1.89829  -0.00107  -0.00104   0.00000  -0.00104   1.89725
   A85        1.93126  -0.00086  -0.00102   0.00000  -0.00102   1.93024
   A86        1.93261   0.00124   0.00151   0.00000   0.00151   1.93412
   A87        1.93485  -0.00101  -0.00126   0.00000  -0.00126   1.93359
   A88        1.91123   0.00099   0.00132   0.00000   0.00132   1.91255
   A89        1.91198   0.00266   0.00311   0.00000   0.00311   1.91509
   A90        1.91006  -0.00034  -0.00066   0.00000  -0.00066   1.90941
   A91        1.90907  -0.00225  -0.00271   0.00000  -0.00271   1.90636
   A92        1.88598  -0.00003   0.00022   0.00000   0.00021   1.88619
   A93        1.77193   0.00041   0.00060   0.00000   0.00060   1.77253
   A94        1.93679   0.00031   0.00044   0.00000   0.00044   1.93722
   A95        1.95483  -0.00051  -0.00063   0.00000  -0.00063   1.95420
   A96        1.93691   0.00071   0.00102   0.00000   0.00102   1.93793
   A97        1.92190   0.00036   0.00009   0.00000   0.00009   1.92199
   A98        1.93579  -0.00111  -0.00131   0.00000  -0.00131   1.93448
   A99        1.90722  -0.00155  -0.00160   0.00000  -0.00160   1.90562
   A100       1.93267   0.00074   0.00077   0.00000   0.00077   1.93344
   A101       1.91154   0.00135   0.00164   0.00000   0.00164   1.91319
   A102       1.89078   0.00013  -0.00030   0.00000  -0.00030   1.89048
   A103       1.91174   0.00120   0.00156   0.00000   0.00157   1.91331
   A104       1.90969  -0.00187  -0.00209   0.00000  -0.00208   1.90761
   A105       1.83659   0.00116   0.00122   0.00000   0.00122   1.83781
   A106       1.95812  -0.00008  -0.00026   0.00000  -0.00026   1.95786
   A107       1.89989  -0.00132  -0.00163   0.00000  -0.00164   1.89826
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   A111       1.97271   0.00015  -0.00048   0.00000  -0.00049   1.97222
   A112       1.90213   0.00025   0.00034   0.00000   0.00034   1.90247
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   A114       1.90342   0.00230   0.00309   0.00000   0.00308   1.90650
   A115       1.90197  -0.00007   0.00003   0.00000   0.00002   1.90199
   A116       1.88181   0.00080   0.00137   0.00000   0.00137   1.88318
   A117       1.88636   0.00081   0.00064   0.00000   0.00063   1.88700
   A118       1.92389  -0.00143  -0.00154   0.00000  -0.00154   1.92234
   A119       1.87085   0.00250   0.00317   0.00000   0.00317   1.87402
   A120       2.03729  -0.00083  -0.00107   0.00000  -0.00107   2.03622
   A121       1.86798  -0.00227  -0.00275   0.00000  -0.00275   1.86522
   A122       1.87018   0.00151   0.00195   0.00000   0.00195   1.87213
   A123       1.92782  -0.00076  -0.00100   0.00000  -0.00100   1.92682
   A124       1.71516   0.00026   0.00016   0.00000   0.00016   1.71532
   A125       1.91877   0.00227   0.00305   0.00000   0.00304   1.92181
   A126       2.05831   0.00039   0.00028   0.00000   0.00028   2.05859
   A127       1.91584  -0.00206  -0.00254   0.00000  -0.00253   1.91330
   A128       1.91732   0.00040   0.00069   0.00000   0.00069   1.91801
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   A130       1.91344   0.00447   0.00484   0.00000   0.00483   1.91827
   A131       1.91261   0.00395   0.00450   0.00000   0.00449   1.91710
   A132       1.91084  -0.00041  -0.00022   0.00000  -0.00021   1.91063
   A133       1.91060   0.00049   0.00082   0.00000   0.00082   1.91142
   A134       1.91104  -0.00022   0.00032   0.00000   0.00029   1.91133
   A135       1.90446  -0.01004  -0.01240   0.00000  -0.01239   1.89207
   A136       1.91308   0.00540   0.00562   0.00000   0.00561   1.91869
   A137       1.91196   0.00289   0.00308   0.00000   0.00307   1.91503
   A138       1.91181   0.00135   0.00215   0.00000   0.00216   1.91397
   A139       1.91194   0.00122   0.00174   0.00000   0.00173   1.91368
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   A142       1.91399   0.00588   0.00645   0.00000   0.00644   1.92043
   A143       1.91315   0.00388   0.00431   0.00000   0.00430   1.91745
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   A145       1.91082   0.00027   0.00056   0.00000   0.00057   1.91139
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   A147       1.91256   0.00385   0.00421   0.00000   0.00420   1.91675
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   A152       1.91072  -0.00021   0.00000   0.00000   0.00001   1.91073
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   A157       1.91028  -0.00168  -0.00174   0.00000  -0.00174   1.90854
   A158       1.91029  -0.00110  -0.00103   0.00000  -0.00102   1.90926
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    D8        0.26867  -0.00035  -0.00037   0.00000  -0.00037   0.26831
    D9        1.69389  -0.00208  -0.00266   0.00000  -0.00266   1.69123
   D10       -0.47651  -0.00024  -0.00042   0.00000  -0.00042  -0.47694
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   D15        1.07573   0.00242   0.00302   0.00000   0.00304   1.07878
   D16       -1.02120  -0.00210  -0.00264   0.00000  -0.00266  -1.02386
   D17       -3.11400  -0.00001  -0.00002   0.00000  -0.00002  -3.11402
   D18       -3.07056  -0.00079  -0.00076   0.00000  -0.00076  -3.07132
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   D22        0.49906  -0.00434  -0.00524   0.00000  -0.00524   0.49382
   D23        2.48716   0.00161   0.00236   0.00000   0.00237   2.48952
   D24       -2.81946   0.00040   0.00043   0.00000   0.00041  -2.81905
   D25        1.37017   0.00161   0.00195   0.00000   0.00198   1.37215
   D26       -0.72642  -0.00248  -0.00314   0.00000  -0.00316  -0.72958
   D27        2.72650   0.00067   0.00084   0.00000   0.00083   2.72734
   D28       -1.41415   0.00066   0.00096   0.00000   0.00096  -1.41319
   D29        0.69055  -0.00067  -0.00084   0.00000  -0.00084   0.68972
   D30       -3.11340  -0.00006  -0.00009   0.00000  -0.00009  -3.11349
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   D32       -1.02030  -0.00237  -0.00299   0.00000  -0.00301  -1.02331
   D33        0.91781   0.00029   0.00038   0.00000   0.00038   0.91819
   D34        3.01969   0.00067   0.00112   0.00000   0.00112   3.02080
   D35       -1.24224   0.00140   0.00182   0.00000   0.00182  -1.24042
   D36        3.12707   0.00038   0.00042   0.00000   0.00042   3.12749
   D37        1.03399   0.00325   0.00403   0.00000   0.00406   1.03805
   D38       -1.06385  -0.00169  -0.00211   0.00000  -0.00213  -1.06598
   D39       -0.69880  -0.00066  -0.00078   0.00000  -0.00078  -0.69958
   D40       -2.72575   0.00181   0.00214   0.00000   0.00214  -2.72360
   D41        1.42953   0.00093   0.00117   0.00000   0.00117   1.43070
   D42        2.76306  -0.00095  -0.00110   0.00000  -0.00110   2.76195
   D43        0.73611   0.00152   0.00181   0.00000   0.00181   0.73793
   D44       -1.39179   0.00064   0.00085   0.00000   0.00084  -1.39095
   D45       -0.35994   0.00177   0.00214   0.00000   0.00214  -0.35780
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   D47       -2.38390   0.00106   0.00117   0.00000   0.00117  -2.38273
   D48        2.45364   0.00175   0.00221   0.00000   0.00221   2.45586
   D49       -1.74963   0.00077   0.00082   0.00000   0.00082  -1.74881
   D50        0.42968   0.00104   0.00124   0.00000   0.00125   0.43093
   D51        1.25931  -0.00176  -0.00207   0.00000  -0.00208   1.25724
   D52       -2.86745  -0.00069  -0.00118   0.00000  -0.00118  -2.86863
   D53       -0.79524   0.00658   0.00844   0.00000   0.00845  -0.78679
   D54       -1.56449  -0.00163  -0.00178   0.00000  -0.00178  -1.56627
   D55        0.59194  -0.00056  -0.00089   0.00000  -0.00089   0.59105
   D56        2.66414   0.00671   0.00874   0.00000   0.00874   2.67288
   D57       -0.46693  -0.00169  -0.00239   0.00000  -0.00240  -0.46932
   D58       -2.48325  -0.00065  -0.00092   0.00000  -0.00091  -2.48416
   D59        1.58614  -0.00134  -0.00184   0.00000  -0.00184   1.58430
   D60        1.55500  -0.00133  -0.00163   0.00000  -0.00164   1.55337
   D61       -0.46132  -0.00028  -0.00015   0.00000  -0.00015  -0.46147
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   D63       -2.59600   0.00106   0.00122   0.00000   0.00122  -2.59478
   D64        1.67087   0.00210   0.00270   0.00000   0.00270   1.67357
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   D69       -1.43808   0.00110   0.00120   0.00000   0.00120  -1.43688
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   D72        2.71299  -0.00140  -0.00181   0.00000  -0.00181   2.71118
   D73        0.57497  -0.00173  -0.00205   0.00000  -0.00205   0.57292
   D74       -1.53533  -0.00177  -0.00232   0.00000  -0.00232  -1.53766
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   D77       -1.47266  -0.00002  -0.00004   0.00000  -0.00004  -1.47270
   D78       -1.48308   0.00106   0.00152   0.00000   0.00152  -1.48156
   D79        2.79577  -0.00130  -0.00154   0.00000  -0.00154   2.79423
   D80        0.55122  -0.00100  -0.00101   0.00000  -0.00101   0.55021
   D81        0.63127   0.00241   0.00298   0.00000   0.00298   0.63425
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   D83        2.66556   0.00034   0.00045   0.00000   0.00045   2.66602
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   D87        0.90864   0.00079   0.00098   0.00000   0.00098   0.90962
   D88       -1.25484   0.00118   0.00181   0.00000   0.00181  -1.25303
   D89        2.95679  -0.00515  -0.00666   0.00000  -0.00666   2.95013
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   D93        2.91423   0.00074   0.00110   0.00000   0.00110   2.91533
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   D95        0.82001  -0.00060  -0.00084   0.00000  -0.00084   0.81917
   D96       -1.26603   0.00180   0.00212   0.00000   0.00212  -1.26390
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   D98        2.92294   0.00045   0.00018   0.00000   0.00019   2.92312
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   D160       0.91785  -0.00103  -0.00102   0.00000  -0.00102   0.91683
   D161      -1.17487   0.00129   0.00175   0.00000   0.00175  -1.17312
   D162      -0.87973  -0.00050  -0.00078   0.00000  -0.00078  -0.88051
   D163       1.08751   0.00046   0.00051   0.00000   0.00051   1.08801
   D164      -2.96282   0.00138   0.00180   0.00000   0.00180  -2.96102
   D165      -2.94253  -0.00146  -0.00192   0.00000  -0.00193  -2.94446
   D166      -0.97530  -0.00050  -0.00064   0.00000  -0.00064  -0.97594
   D167       1.25755   0.00041   0.00066   0.00000   0.00066   1.25821
   D168       1.21234  -0.00277  -0.00376   0.00000  -0.00376   1.20858
   D169      -3.10361  -0.00181  -0.00248   0.00000  -0.00247  -3.10608
   D170      -0.87076  -0.00090  -0.00118   0.00000  -0.00118  -0.87193
   D171       1.29008  -0.00338  -0.00417   0.00000  -0.00417   1.28591
   D172      -0.75077  -0.00108  -0.00143   0.00000  -0.00143  -0.75220
   D173      -2.82845  -0.00244  -0.00311   0.00000  -0.00311  -2.83156
   D174      -2.97169  -0.00197  -0.00215   0.00000  -0.00215  -2.97383
   D175       1.27065   0.00033   0.00059   0.00000   0.00059   1.27124
   D176      -0.80702  -0.00103  -0.00109   0.00000  -0.00109  -0.80812
   D177      -0.81591   0.00005   0.00021   0.00000   0.00022  -0.81569
   D178      -2.85675   0.00236   0.00296   0.00000   0.00295  -2.85380
   D179       1.34875   0.00100   0.00128   0.00000   0.00128   1.35003
   D180       1.59949   0.00168   0.00258   0.00000   0.00258   1.60206
   D181      -2.73222   0.00171   0.00224   0.00000   0.00223  -2.72998
   D182      -0.51910   0.00069   0.00109   0.00000   0.00109  -0.51802
   D183      -0.39089  -0.00062  -0.00075   0.00000  -0.00075  -0.39164
   D184       1.56059  -0.00059  -0.00109   0.00000  -0.00109   1.55950
   D185      -2.50948  -0.00161  -0.00224   0.00000  -0.00224  -2.51172
   D186      -2.61578  -0.00037  -0.00019   0.00000  -0.00019  -2.61597
   D187      -0.66430  -0.00035  -0.00053   0.00000  -0.00053  -0.66483
   D188       1.54882  -0.00136  -0.00168   0.00000  -0.00168   1.54713
   D189      -0.44388   0.00083   0.00108   0.00000   0.00107  -0.44281
   D190       1.66291   0.00063   0.00106   0.00000   0.00106   1.66397
   D191      -2.53174   0.00120   0.00162   0.00000   0.00162  -2.53012
   D192      -2.44748  -0.00036  -0.00050   0.00000  -0.00050  -2.44798
   D193      -0.34069  -0.00056  -0.00052   0.00000  -0.00052  -0.34120
   D194       1.74785   0.00001   0.00004   0.00000   0.00004   1.74789
   D195       1.92408  -0.00032  -0.00060   0.00000  -0.00060   1.92348
   D196      -2.25231  -0.00052  -0.00062   0.00000  -0.00062  -2.25293
   D197      -0.16378   0.00005  -0.00006   0.00000  -0.00006  -0.16384
   D198       2.99578  -0.00049  -0.00103   0.00000  -0.00103   2.99475
   D199       0.92797   0.00008  -0.00005   0.00000  -0.00005   0.92792
   D200      -1.28444   0.00228   0.00266   0.00000   0.00266  -1.28178
   D201      -1.25290  -0.00227  -0.00309   0.00000  -0.00309  -1.25599
   D202       2.96247  -0.00170  -0.00211   0.00000  -0.00211   2.96036
   D203       0.75007   0.00050   0.00059   0.00000   0.00059   0.75067
   D204       0.65999  -0.00038  -0.00041   0.00000  -0.00041   0.65958
   D205      -1.40782   0.00019   0.00057   0.00000   0.00057  -1.40725
   D206       2.66297   0.00239   0.00328   0.00000   0.00328   2.66624
   D207      -0.98878   0.00163   0.00167   0.00000   0.00167  -0.98711
   D208       1.12114   0.00200   0.00208   0.00000   0.00208   1.12322
   D209      -3.09898   0.00043   0.00037   0.00000   0.00037  -3.09861
   D210       1.08013   0.00032   0.00054   0.00000   0.00054   1.08067
   D211      -3.09314   0.00069   0.00095   0.00000   0.00095  -3.09219
   D212      -1.03008  -0.00087  -0.00076   0.00000  -0.00076  -1.03084
   D213      -3.07477   0.00136   0.00156   0.00000   0.00156  -3.07322
   D214      -0.96486   0.00172   0.00197   0.00000   0.00197  -0.96289
   D215       1.09820   0.00016   0.00025   0.00000   0.00025   1.09846
   D216       1.05527  -0.00119  -0.00164   0.00000  -0.00164   1.05364
   D217      -1.05186  -0.00124  -0.00144   0.00000  -0.00144  -1.05331
   D218      -3.13381   0.00025   0.00035   0.00000   0.00035  -3.13347
   D219      -0.99426  -0.00081  -0.00116   0.00000  -0.00116  -0.99541
   D220      -3.10139  -0.00087  -0.00096   0.00000  -0.00096  -3.10236
   D221       1.09984   0.00062   0.00083   0.00000   0.00083   1.10067
   D222      -3.10448  -0.00102  -0.00169   0.00000  -0.00169  -3.10617
   D223       1.07157  -0.00108  -0.00150   0.00000  -0.00150   1.07007
   D224      -1.01038   0.00041   0.00029   0.00000   0.00029  -1.01009
   D225      -1.08670  -0.00263  -0.00318   0.00000  -0.00318  -1.08988
   D226       1.03190  -0.00058  -0.00088   0.00000  -0.00089   1.03101
   D227       3.08198   0.00164   0.00253   0.00000   0.00253   3.08451
   D228       0.95200  -0.00272  -0.00340   0.00000  -0.00340   0.94860
   D229       3.07059  -0.00067  -0.00110   0.00000  -0.00110   3.06949
   D230      -1.16251   0.00156   0.00231   0.00000   0.00231  -1.16020
   D231       3.09814  -0.00157  -0.00220   0.00000  -0.00220   3.09593
   D232      -1.06646   0.00047   0.00009   0.00000   0.00009  -1.06636
   D233       0.98363   0.00270   0.00350   0.00000   0.00351   0.98713
   D234       2.37042  -0.00125  -0.00200   0.00000  -0.00201   2.36841
   D235      -1.82150  -0.00263  -0.00369   0.00000  -0.00369  -1.82519
   D236       0.26174  -0.00218  -0.00318   0.00000  -0.00319   0.25856
   D237       0.14907  -0.00055  -0.00055   0.00000  -0.00055   0.14852
   D238       2.24033  -0.00193  -0.00223   0.00000  -0.00223   2.23810
   D239      -1.95961  -0.00148  -0.00172   0.00000  -0.00172  -1.96133
   D240      -1.92562   0.00301   0.00371   0.00000   0.00371  -1.92191
   D241       0.16564   0.00163   0.00202   0.00000   0.00203   0.16767
   D242       2.24888   0.00208   0.00253   0.00000   0.00254   2.25142
   D243      -0.40975   0.00072   0.00098   0.00000   0.00098  -0.40877
   D244      -2.46909  -0.00017  -0.00029   0.00000  -0.00029  -2.46938
   D245       1.66387   0.00051   0.00061   0.00000   0.00061   1.66447
   D246      -2.49892  -0.00104  -0.00101   0.00000  -0.00101  -2.49993
   D247       1.72493  -0.00193  -0.00229   0.00000  -0.00229   1.72264
   D248      -0.42530  -0.00125  -0.00139   0.00000  -0.00139  -0.42669
   D249       1.67803   0.00005  -0.00002   0.00000  -0.00002   1.67800
   D250      -0.38131  -0.00083  -0.00130   0.00000  -0.00130  -0.38260
   D251      -2.53154  -0.00016  -0.00039   0.00000  -0.00040  -2.53194
   D252      -1.73394  -0.00040  -0.00060   0.00000  -0.00060  -1.73454
   D253       0.33413   0.00062   0.00050   0.00000   0.00050   0.33462
   D254       2.44495   0.00151   0.00190   0.00000   0.00190   2.44685
   D255       2.59136  -0.00083  -0.00102   0.00000  -0.00102   2.59034
   D256      -1.62376   0.00020   0.00007   0.00000   0.00007  -1.62369
   D257       0.48706   0.00109   0.00148   0.00000   0.00148   0.48854
   D258       0.44047  -0.00122  -0.00148   0.00000  -0.00148   0.43899
   D259       2.50854  -0.00019  -0.00038   0.00000  -0.00038   2.50815
   D260      -1.66383   0.00070   0.00102   0.00000   0.00102  -1.66281
         Item               Value     Threshold  Converged?
 Maximum Force            0.170380     0.000450     NO 
 RMS     Force            0.029517     0.000300     NO 
 Maximum Displacement     0.124331     0.001800     NO 
 RMS     Displacement     0.027687     0.001200     NO 
 Predicted change in Energy=-2.591320D-01
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C25H39NO9
 Framework group  C1[X(C25H39NO9)]
 Deg. of freedom   216
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -0.295726   -2.572707    1.343498
      2          1           0       -0.840159   -3.182583    0.917447
      3          8           0        5.280092   -1.038811   -0.893339
      4          1           0        5.414870   -0.945056    0.013409
      5          8           0        2.197501    0.530462    1.704620
      6          8           0        0.750329    3.451296   -0.031504
      7          8           0       -1.724816   -2.520793   -0.947815
      8          1           0       -0.980546   -2.708430   -1.458744
      9          8           0        0.941731   -2.400258   -1.376112
     10          8           0       -4.673361    0.130574    1.174264
     11          8           0       -3.836520   -0.405914   -1.915873
     12          8           0        4.210132   -0.331225    1.555988
     13          7           0       -0.082378   -0.266330    1.501136
     14          6           0       -2.779372   -1.137548    0.611577
     15          1           0       -3.545480   -1.669273    0.153204
     16          1           0       -2.584564   -1.597003    1.525537
     17          6           0        0.792130    1.055642   -0.321290
     18          6           0       -0.478489   -0.408502    2.907462
     19          1           0       -1.359035   -0.962253    2.944307
     20          1           0       -0.692287    0.542043    3.278297
     21          6           0       -2.781194    0.481105   -1.603214
     22          1           0       -2.681236    1.175186   -2.381560
     23          6           0        3.200623    0.030291    0.987907
     24          6           0        2.948923    2.527884   -0.402621
     25          1           0        3.114158    2.529762    0.625627
     26          1           0        3.315289    3.420335   -0.796547
     27          6           0       -0.224704   -1.395664    0.572274
     28          6           0       -1.522545   -1.267265   -0.270275
     29          6           0       -0.645532    1.143069   -0.911798
     30          1           0       -0.527434    1.666557   -1.808415
     31          6           0        0.768619    0.791701    1.180455
     32          1           0        0.419902    1.650248    1.661763
     33          6           0        3.070689    0.008133   -0.534488
     34          6           0        1.058940   -1.477207   -0.292332
     35          1           0        1.810288   -1.841212    0.336039
     36          6           0       -1.689017    1.975103   -0.103140
     37          1           0       -1.433630    2.012895    0.904332
     38          1           0       -1.745802    2.947190   -0.469641
     39          6           0        3.657993    1.338385   -1.046936
     40          1           0        4.674801    1.376007   -0.824788
     41          1           0        3.551403    1.384225   -2.083159
     42          6           0       -3.031669    1.236527   -0.295904
     43          1           0       -3.820737    1.913749   -0.400071
     44          6           0        1.574664   -0.142248   -0.895381
     45          1           0        1.465056   -0.167484   -1.934456
     46          6           0       -3.284353    0.276428    0.886688
     47          1           0       -2.802346    0.651727    1.736279
     48          6           0        3.887333   -1.152485   -1.140546
     49          1           0        3.545206   -2.055479   -0.746964
     50          1           0        3.733274   -1.173379   -2.170619
     51          6           0        1.464763    2.406355   -0.689167
     52          1           0        1.335344    2.539502   -1.719134
     53          6           0       -1.396812   -0.147503   -1.317070
     54          1           0       -0.988975   -0.534661   -2.197897
     55          6           0       -3.689981   -0.993183   -3.199100
     56          1           0       -4.486083   -1.640321   -3.359581
     57          1           0       -2.797304   -1.523779   -3.245710
     58          1           0       -3.692089   -0.251808   -3.929102
     59          6           0        1.299758   -3.755265   -1.076761
     60          1           0        1.479950   -4.251801   -1.970457
     61          1           0        0.523897   -4.222400   -0.567562
     62          1           0        2.157343   -3.769961   -0.489788
     63          6           0       -5.186195    1.200310    1.954370
     64          1           0       -6.189881    1.017204    2.148662
     65          1           0       -5.092161    2.096876    1.435304
     66          1           0       -4.664597    1.264786    2.852098
     67          6           0        0.509716    4.570981   -0.869090
     68          1           0       -0.077920    4.286066   -1.678620
     69          1           0        1.412240    4.955577   -1.214610
     70          1           0        0.012612    5.296755   -0.317563
     71          6           0        0.552551   -1.071690    3.822069
     72          1           0        0.703192   -2.053865    3.522478
     73          1           0        0.203061   -1.058231    4.800416
     74          1           0        1.451098   -0.554493    3.769889
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.1891171           0.1082056           0.0978550
 Standard basis: def2SVPP (5D, 7F)
 There are   603 symmetry adapted cartesian basis functions of A   symmetry.
 There are   568 symmetry adapted basis functions of A   symmetry.
   568 basis functions,  1031 primitive gaussians,   603 cartesian basis functions
   134 alpha electrons      134 beta electrons
       nuclear repulsion energy      4783.8292827637 Hartrees.
 NAtoms=   74 NActive=   74 NUniq=   74 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Nuclear repulsion after empirical dispersion term =     4783.7316117559 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : C-PCM.
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : On-the-fly selection.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   74.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Chloroform, Eps=   4.711300 Eps(inf)=   2.090627
 ------------------------------------------------------------------------------
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   41616 NPrTT=  166748 LenC2=   38238 LenP2D=  100612.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   568 RedAO= T EigKep=  2.91D-04  NBF=   568
 NBsUse=   568 1.00D-06 EigRej= -1.00D+00 NBFU=   568
 Initial guess from the checkpoint file:  "checkpoint.chk"
 B after Tr=    -0.000000    0.000000   -0.000000
         Rot=    1.000000   -0.000844   -0.000175    0.000142 Ang=  -0.10 deg.
 ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor= 4639 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor= 4639 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Inv3:  Mode=1 IEnd=    41738700.
 Iteration    1 A*A^-1 deviation from unit magnitude is 1.40D-14 for   3729.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.11D-15 for   3715    841.
 Iteration    1 A^-1*A deviation from unit magnitude is 1.40D-14 for   3729.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.00D-15 for   3329   2431.
 Error on total polarization charges =  0.00817
 SCF Done:  E(RwB97XD) =  -1705.96650435     A.U. after   12 cycles
            NFock= 12  Conv=0.41D-08     -V/T= 2.0075
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   41616 NPrTT=  166748 LenC2=   38238 LenP2D=  100612.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8          -0.014353232   -0.017191085    0.050652014
      2        1           0.017532949    0.013077711   -0.051260211
      3        8           0.020282500   -0.037854582   -0.050554239
      4        1          -0.009925764    0.035883059    0.041641732
      5        8           0.015974447   -0.000750445   -0.002277856
      6        8          -0.000552291   -0.002769149   -0.002075319
      7        8           0.036902975    0.041740981    0.019952918
      8        1          -0.035569108   -0.041786875   -0.012399374
      9        8          -0.005431180    0.004809127   -0.000445329
     10        8          -0.000257309   -0.000049432    0.008601923
     11        8          -0.003269191   -0.007425276    0.001085437
     12        8           0.001257716    0.000777423   -0.000465486
     13        7          -0.002788433    0.005772613   -0.002834129
     14        6          -0.004043914   -0.042927104    0.030397525
     15        1           0.020488427    0.007729330   -0.038039704
     16        1          -0.023325802    0.036658702    0.012123346
     17        6          -0.001569671   -0.003711613   -0.003542183
     18        6          -0.046201785   -0.023472654   -0.015125506
     19        1           0.020460524    0.030256941   -0.024946259
     20        1           0.028583288   -0.008645954    0.036061997
     21        6          -0.012661304    0.051573817   -0.006444630
     22        1           0.017116226   -0.041724037   -0.001123372
     23        6           0.001408738    0.001786010    0.001840739
     24        6          -0.000403044    0.013167071   -0.055824419
     25        1          -0.012652697    0.027404700    0.034273473
     26        1           0.011069238   -0.039883750    0.020118043
     27        6          -0.003891593    0.004400617    0.008664542
     28        6           0.001042627   -0.000576786   -0.014715765
     29        6          -0.010589112    0.039069802    0.011221614
     30        1           0.010083337   -0.039661060   -0.012270875
     31        6          -0.025558799   -0.006720649   -0.036815462
     32        1           0.010518667    0.002513857    0.043169185
     33        6           0.001697419   -0.004240547   -0.003371128
     34        6           0.035384269   -0.024610256   -0.028103311
     35        1          -0.034777764    0.019504132    0.016948762
     36        6          -0.012502600    0.009773372   -0.053643571
     37        1          -0.012313922    0.024414898    0.034923361
     38        1           0.025329654   -0.031576233    0.018847927
     39        6           0.026472470    0.045858565    0.017593622
     40        1          -0.039588418   -0.014241750    0.017130721
     41        1           0.012523989   -0.031274036   -0.032684321
     42        6          -0.043748093   -0.002402115   -0.003479770
     43        1           0.041436103    0.001182855    0.007088398
     44        6          -0.007601894    0.027743417    0.034647753
     45        1           0.009501176   -0.026673329   -0.031499890
     46        6           0.023831491   -0.004097235   -0.049313274
     47        1          -0.013306711    0.008012216    0.041020521
     48        6          -0.014051171   -0.003696894    0.062770662
     49        1          -0.011458766    0.039873166   -0.021893248
     50        1           0.011975099   -0.031789053   -0.030871247
     51        6          -0.003766520    0.032645074    0.036490516
     52        1           0.012503956   -0.029834767   -0.030327597
     53        6           0.022067272    0.018800305    0.030440972
     54        1          -0.020057179   -0.023094610   -0.029188892
     55        6           0.004803791    0.025215354    0.051345819
     56        1           0.017894947    0.029416640   -0.034531473
     57        1          -0.048630099   -0.008499822   -0.010640782
     58        1           0.025127214   -0.044946866   -0.000814669
     59        6           0.042733422   -0.024951087    0.028688287
     60        1          -0.008835779   -0.024812689   -0.040959484
     61        1           0.012211288    0.046923779   -0.010763575
     62        1          -0.041166169    0.002226811    0.028146411
     63        6          -0.036482298   -0.014274896   -0.045848189
     64        1           0.032794893    0.032860345   -0.015158357
     65        1           0.025340378   -0.041134900    0.017220855
     66        1          -0.026135376    0.018837814    0.040248060
     67        6          -0.040282102    0.041069929   -0.006958916
     68        1           0.026316455   -0.009420828   -0.043155312
     69        1          -0.021726925   -0.043834918    0.014529775
     70        1           0.030995661    0.014368479    0.034875900
     71        6           0.042899000   -0.020321746   -0.014668622
     72        1          -0.028099107    0.010289908   -0.038668344
     73        1           0.005279619    0.041791336    0.027231285
     74        1          -0.024266107   -0.032551133    0.027709994
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.062770662 RMS     0.026552444

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.055926476 RMS     0.013473987
 Search for a local minimum.
 Step number   3 out of a maximum of  444
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    2    3
 ITU=  0  1  0
 Use linear search instead of GDIIS.
 Linear search step of   0.729 exceeds DXMaxT=   0.505 but not scaled.
 Quartic linear search produced a step of  1.21557.
 Iteration  1 RMS(Cart)=  0.03366812 RMS(Int)=  0.00016394
 Iteration  2 RMS(Cart)=  0.00027218 RMS(Int)=  0.00000966
 Iteration  3 RMS(Cart)=  0.00000013 RMS(Int)=  0.00000966
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.74211   0.05553   0.15598   0.00000   0.15598   1.89810
    R2        2.66261  -0.00488  -0.00752   0.00000  -0.00752   2.65509
    R3        1.74137   0.05561   0.15545   0.00000   0.15545   1.89681
    R4        2.68169  -0.01164  -0.01662   0.00000  -0.01662   2.66507
    R5        2.51419  -0.00201  -0.00373   0.00000  -0.00373   2.51046
    R6        2.91820  -0.01606  -0.02199   0.00000  -0.02199   2.89621
    R7        2.69565  -0.00572  -0.00692   0.00000  -0.00692   2.68873
    R8        2.68124  -0.00478   0.00118   0.00000   0.00118   2.68242
    R9        1.74244   0.05593   0.15638   0.00000   0.15638   1.89882
   R10        2.71970  -0.00755  -0.01264   0.00000  -0.01264   2.70706
   R11        2.69929  -0.00525  -0.01222   0.00000  -0.01222   2.68707
   R12        2.70821  -0.00621  -0.00678   0.00000  -0.00678   2.70143
   R13        2.69464  -0.00694  -0.01078   0.00000  -0.01078   2.68386
   R14        2.68308  -0.00610  -0.00142   0.00000  -0.00142   2.68166
   R15        2.67132  -0.00967  -0.01441   0.00000  -0.01441   2.65692
   R16        2.68117  -0.00509  -0.00009   0.00000  -0.00009   2.68108
   R17        2.29313  -0.00126  -0.00476   0.00000  -0.00476   2.28838
   R18        2.77402  -0.00350  -0.00695   0.00000  -0.00695   2.76707
   R19        2.77631  -0.00229  -0.00860   0.00000  -0.00861   2.76771
   R20        2.63646   0.00437   0.00591   0.00000   0.00591   2.64237
   R21        1.96364   0.04360   0.10594   0.00000   0.10594   2.06958
   R22        1.96783   0.04496   0.10925   0.00000   0.10925   2.07708
   R23        2.91172  -0.00024  -0.00194   0.00000  -0.00194   2.90977
   R24        2.88455   0.00252   0.00521   0.00000   0.00522   2.88977
   R25        2.94168   0.00185  -0.00085   0.00000  -0.00085   2.94083
   R26        2.88173   0.00193   0.00208   0.00000   0.00209   2.88381
   R27        2.91342   0.00043  -0.00081   0.00000  -0.00081   2.91261
   R28        2.93498  -0.00030  -0.00370   0.00000  -0.00370   2.93128
   R29        1.96691   0.04421   0.10855   0.00000   0.10855   2.07546
   R30        1.97000   0.04662   0.11109   0.00000   0.11109   2.08109
   R31        2.89033   0.00394   0.01073   0.00000   0.01073   2.90107
   R32        1.97977   0.04510   0.10366   0.00000   0.10366   2.08342
   R33        2.89224   0.00013   0.00143   0.00000   0.00143   2.89367
   R34        2.92361  -0.00080  -0.00173   0.00000  -0.00173   2.92188
   R35        2.88767   0.00010  -0.00075   0.00000  -0.00075   2.88692
   R36        1.96804   0.04556   0.10929   0.00000   0.10929   2.07733
   R37        1.96919   0.04600   0.11032   0.00000   0.11032   2.07951
   R38        2.88629  -0.00077   0.00184   0.00000   0.00184   2.88813
   R39        2.86567   0.00025   0.00193   0.00000   0.00193   2.86760
   R40        2.93411   0.00114  -0.00625   0.00000  -0.00625   2.92786
   R41        2.92873  -0.00076  -0.00742   0.00000  -0.00743   2.92130
   R42        2.90641   0.00038  -0.00212   0.00000  -0.00212   2.90428
   R43        1.97466   0.04240   0.09932   0.00000   0.09932   2.07398
   R44        2.94886   0.00238   0.00361   0.00000   0.00361   2.95247
   R45        2.92404   0.00003  -0.00042   0.00000  -0.00042   2.92362
   R46        1.97326   0.04055   0.09834   0.00000   0.09834   2.07161
   R47        2.91355  -0.00029  -0.00068   0.00000  -0.00068   2.91287
   R48        2.92203   0.00107  -0.00033   0.00000  -0.00033   2.92170
   R49        2.91609   0.00135   0.00093   0.00000   0.00093   2.91702
   R50        1.97463   0.04246   0.09935   0.00000   0.09935   2.07398
   R51        2.93471   0.00055  -0.00169   0.00000  -0.00170   2.93301
   R52        1.96536   0.04413   0.10716   0.00000   0.10716   2.07252
   R53        1.96613   0.04463   0.10785   0.00000   0.10785   2.07398
   R54        2.91861   0.00001   0.00067   0.00000   0.00067   2.91928
   R55        1.96810   0.04533   0.10953   0.00000   0.10953   2.07763
   R56        1.97041   0.04688   0.11131   0.00000   0.11131   2.08172
   R57        1.97484   0.04193   0.09955   0.00000   0.09955   2.07439
   R58        2.91788   0.00035  -0.00096   0.00000  -0.00096   2.91692
   R59        1.97504   0.04229   0.09980   0.00000   0.09980   2.07484
   R60        1.97744   0.04380   0.10169   0.00000   0.10169   2.07913
   R61        1.97054   0.04688   0.11158   0.00000   0.11158   2.08212
   R62        1.96860   0.04575   0.10984   0.00000   0.10984   2.07845
   R63        1.97773   0.04405   0.10196   0.00000   0.10196   2.07969
   R64        1.97481   0.04194   0.09968   0.00000   0.09968   2.07449
   R65        1.96233   0.04869   0.11992   0.00000   0.11992   2.08226
   R66        1.96439   0.05040   0.12238   0.00000   0.12238   2.08676
   R67        1.96617   0.05146   0.12292   0.00000   0.12292   2.08909
   R68        1.96178   0.04857   0.11994   0.00000   0.11994   2.08172
   R69        1.96337   0.04955   0.12086   0.00000   0.12086   2.08422
   R70        1.96405   0.04988   0.12165   0.00000   0.12165   2.08569
   R71        1.96265   0.04877   0.11999   0.00000   0.11999   2.08264
   R72        1.96577   0.05115   0.12278   0.00000   0.12278   2.08855
   R73        1.96580   0.05149   0.12314   0.00000   0.12314   2.08894
   R74        1.96552   0.05135   0.12295   0.00000   0.12295   2.08847
   R75        1.96554   0.05094   0.12255   0.00000   0.12255   2.08809
   R76        1.96208   0.04876   0.12021   0.00000   0.12021   2.08229
   R77        1.96124   0.04888   0.11956   0.00000   0.11956   2.08080
   R78        1.96339   0.05016   0.12089   0.00000   0.12089   2.08429
   R79        1.96168   0.04910   0.11983   0.00000   0.11983   2.08151
    A1        1.90652  -0.00761  -0.00339   0.00000  -0.00339   1.90313
    A2        1.89981  -0.00911  -0.00878   0.00000  -0.00878   1.89103
    A3        2.18755   0.00240   0.00164   0.00000   0.00164   2.18919
    A4        1.97235   0.00664   0.00787   0.00000   0.00787   1.98022
    A5        1.90145  -0.00906  -0.00753   0.00000  -0.00753   1.89392
    A6        2.01751   0.00258  -0.00555   0.00000  -0.00555   2.01196
    A7        1.96663   0.00369   0.00119   0.00000   0.00119   1.96782
    A8        1.96347   0.00544   0.00389   0.00000   0.00389   1.96736
    A9        2.10031   0.00088  -0.00209   0.00000  -0.00209   2.09821
   A10        2.04682  -0.00153   0.00025   0.00000   0.00025   2.04707
   A11        2.09061   0.00072   0.00185   0.00000   0.00186   2.09246
   A12        1.87477   0.00040   0.00166   0.00000   0.00166   1.87643
   A13        1.88162  -0.00211  -0.00391   0.00000  -0.00391   1.87770
   A14        1.88557  -0.00076  -0.00079   0.00000  -0.00080   1.88477
   A15        1.88871   0.00120   0.00196   0.00000   0.00196   1.89067
   A16        1.88853   0.00100   0.00160   0.00000   0.00160   1.89013
   A17        2.03866   0.00030  -0.00033   0.00000  -0.00034   2.03833
   A18        1.94878   0.00164   0.00227   0.00000   0.00227   1.95105
   A19        1.95105  -0.00005  -0.00090   0.00000  -0.00090   1.95015
   A20        1.83514  -0.00039  -0.00081   0.00000  -0.00081   1.83434
   A21        1.81321  -0.00141  -0.00165   0.00000  -0.00164   1.81158
   A22        1.97193  -0.00064  -0.00114   0.00000  -0.00114   1.97079
   A23        1.94733   0.00091   0.00230   0.00000   0.00230   1.94963
   A24        1.88991  -0.00008  -0.00044   0.00000  -0.00043   1.88948
   A25        1.88370  -0.00327  -0.00546   0.00000  -0.00545   1.87825
   A26        2.01858   0.00047  -0.00272   0.00000  -0.00271   2.01587
   A27        1.87445  -0.00043  -0.00037   0.00000  -0.00041   1.87404
   A28        1.89487   0.00101   0.00351   0.00000   0.00349   1.89837
   A29        1.89747   0.00221   0.00556   0.00000   0.00554   1.90301
   A30        1.89930   0.00002   0.00030   0.00000   0.00029   1.89959
   A31        1.95677  -0.00038  -0.00026   0.00000  -0.00026   1.95651
   A32        2.04202   0.00053  -0.00076   0.00000  -0.00076   2.04127
   A33        1.89992   0.00029   0.00068   0.00000   0.00069   1.90061
   A34        1.89782  -0.00093  -0.00106   0.00000  -0.00106   1.89676
   A35        1.76095   0.00046   0.00120   0.00000   0.00120   1.76214
   A36        2.07951  -0.00073  -0.00091   0.00000  -0.00091   2.07859
   A37        2.06921   0.00002   0.00104   0.00000   0.00104   2.07025
   A38        2.13272   0.00074  -0.00003   0.00000  -0.00003   2.13269
   A39        1.89222  -0.00053   0.00013   0.00000   0.00013   1.89234
   A40        1.92224   0.00059   0.00090   0.00000   0.00090   1.92314
   A41        1.91983  -0.00088  -0.00106   0.00000  -0.00106   1.91877
   A42        1.92229   0.00062   0.00091   0.00000   0.00091   1.92319
   A43        1.91910  -0.00084  -0.00173   0.00000  -0.00173   1.91737
   A44        1.88834   0.00104   0.00084   0.00000   0.00084   1.88918
   A45        1.87651   0.00110   0.00169   0.00000   0.00170   1.87821
   A46        1.90072  -0.00205  -0.00336   0.00000  -0.00337   1.89735
   A47        1.87880  -0.00003  -0.00027   0.00000  -0.00028   1.87852
   A48        1.93959   0.00179   0.00235   0.00000   0.00236   1.94195
   A49        1.88906  -0.00004   0.00119   0.00000   0.00118   1.89024
   A50        1.97571  -0.00072  -0.00149   0.00000  -0.00150   1.97422
   A51        1.80095   0.00106   0.00340   0.00000   0.00340   1.80435
   A52        1.87645  -0.00100  -0.00229   0.00000  -0.00228   1.87416
   A53        1.90202  -0.00045  -0.00193   0.00000  -0.00194   1.90009
   A54        1.95866   0.00005  -0.00230   0.00000  -0.00230   1.95636
   A55        1.97679   0.00041   0.00188   0.00000   0.00188   1.97867
   A56        1.94036  -0.00011   0.00109   0.00000   0.00109   1.94145
   A57        1.82270  -0.00073  -0.00018   0.00000  -0.00019   1.82251
   A58        2.03862   0.00136   0.00014   0.00000   0.00014   2.03876
   A59        2.09546  -0.00071  -0.00223   0.00000  -0.00223   2.09324
   A60        1.82670   0.00164   0.00306   0.00000   0.00306   1.82975
   A61        1.82139  -0.00085  -0.00127   0.00000  -0.00128   1.82011
   A62        1.82944  -0.00058   0.00104   0.00000   0.00104   1.83048
   A63        1.93701   0.00016  -0.00059   0.00000  -0.00058   1.93643
   A64        1.92760   0.00187   0.00315   0.00000   0.00315   1.93075
   A65        1.86674  -0.00780  -0.01318   0.00000  -0.01317   1.85357
   A66        1.94660  -0.00158  -0.00355   0.00000  -0.00355   1.94305
   A67        1.89007   0.00264   0.00584   0.00000   0.00581   1.89588
   A68        1.89311   0.00459   0.00822   0.00000   0.00822   1.90133
   A69        1.86109   0.00017  -0.00020   0.00000  -0.00020   1.86089
   A70        1.89252  -0.00153  -0.00151   0.00000  -0.00151   1.89102
   A71        1.93605   0.00035   0.00039   0.00000   0.00039   1.93645
   A72        1.95507   0.00072   0.00104   0.00000   0.00104   1.95610
   A73        1.89315  -0.00102  -0.00041   0.00000  -0.00041   1.89274
   A74        1.92538   0.00129   0.00067   0.00000   0.00067   1.92606
   A75        1.97069   0.00004  -0.00316   0.00000  -0.00316   1.96753
   A76        1.86519   0.00072   0.00249   0.00000   0.00243   1.86762
   A77        1.86305   0.00106   0.00293   0.00000   0.00292   1.86597
   A78        1.85292  -0.00490  -0.00743   0.00000  -0.00743   1.84550
   A79        2.03360  -0.00034  -0.00002   0.00000  -0.00002   2.03358
   A80        1.86939   0.00370   0.00589   0.00000   0.00588   1.87527
   A81        1.93603   0.00202   0.00339   0.00000   0.00339   1.93942
   A82        1.93063  -0.00044  -0.00102   0.00000  -0.00101   1.92962
   A83        1.83554  -0.00011  -0.00165   0.00000  -0.00165   1.83390
   A84        1.89725  -0.00131  -0.00127   0.00000  -0.00127   1.89598
   A85        1.93024  -0.00083  -0.00124   0.00000  -0.00124   1.92900
   A86        1.93412   0.00074   0.00183   0.00000   0.00183   1.93595
   A87        1.93359  -0.00026  -0.00153   0.00000  -0.00153   1.93207
   A88        1.91255   0.00093   0.00161   0.00000   0.00160   1.91415
   A89        1.91509   0.00214   0.00378   0.00000   0.00377   1.91886
   A90        1.90941  -0.00043  -0.00080   0.00000  -0.00080   1.90861
   A91        1.90636  -0.00211  -0.00329   0.00000  -0.00329   1.90307
   A92        1.88619  -0.00029   0.00026   0.00000   0.00024   1.88644
   A93        1.77253   0.00023   0.00073   0.00000   0.00073   1.77326
   A94        1.93722   0.00012   0.00053   0.00000   0.00053   1.93775
   A95        1.95420  -0.00045  -0.00077   0.00000  -0.00077   1.95343
   A96        1.93793   0.00058   0.00124   0.00000   0.00124   1.93917
   A97        1.92199   0.00095   0.00011   0.00000   0.00011   1.92210
   A98        1.93448  -0.00126  -0.00159   0.00000  -0.00159   1.93290
   A99        1.90562  -0.00137  -0.00194   0.00000  -0.00194   1.90368
   A100       1.93344   0.00074   0.00094   0.00000   0.00093   1.93437
   A101       1.91319   0.00126   0.00200   0.00000   0.00200   1.91518
   A102       1.89048   0.00064  -0.00036   0.00000  -0.00037   1.89011
   A103       1.91331   0.00056   0.00190   0.00000   0.00190   1.91521
   A104       1.90761  -0.00183  -0.00253   0.00000  -0.00253   1.90507
   A105       1.83781   0.00128   0.00149   0.00000   0.00149   1.83929
   A106       1.95786   0.00015  -0.00031   0.00000  -0.00031   1.95755
   A107       1.89826  -0.00122  -0.00199   0.00000  -0.00199   1.89627
   A108       1.96471  -0.00055  -0.00053   0.00000  -0.00052   1.96419
   A109       1.90305   0.00072   0.00191   0.00000   0.00191   1.90495
   A110       1.90016  -0.00035  -0.00051   0.00000  -0.00052   1.89965
   A111       1.97222   0.00081  -0.00059   0.00000  -0.00060   1.97162
   A112       1.90247   0.00043   0.00041   0.00000   0.00041   1.90287
   A113       1.89547  -0.00298  -0.00517   0.00000  -0.00518   1.89029
   A114       1.90650   0.00182   0.00375   0.00000   0.00374   1.91025
   A115       1.90199  -0.00037   0.00003   0.00000   0.00001   1.90200
   A116       1.88318   0.00024   0.00166   0.00000   0.00166   1.88483
   A117       1.88700   0.00083   0.00077   0.00000   0.00077   1.88776
   A118       1.92234  -0.00132  -0.00188   0.00000  -0.00188   1.92047
   A119       1.87402   0.00246   0.00385   0.00000   0.00385   1.87787
   A120       2.03622  -0.00035  -0.00130   0.00000  -0.00130   2.03492
   A121       1.86522  -0.00213  -0.00335   0.00000  -0.00335   1.86188
   A122       1.87213   0.00077   0.00237   0.00000   0.00237   1.87450
   A123       1.92682  -0.00077  -0.00122   0.00000  -0.00121   1.92561
   A124       1.71532   0.00075   0.00020   0.00000   0.00019   1.71551
   A125       1.92181   0.00177   0.00370   0.00000   0.00370   1.92551
   A126       2.05859   0.00058   0.00034   0.00000   0.00034   2.05893
   A127       1.91330  -0.00187  -0.00308   0.00000  -0.00308   1.91023
   A128       1.91801   0.00000   0.00084   0.00000   0.00083   1.91884
   A129       1.89499  -0.00586  -0.01248   0.00000  -0.01248   1.88251
   A130       1.91827   0.00444   0.00587   0.00000   0.00585   1.92411
   A131       1.91710   0.00352   0.00546   0.00000   0.00543   1.92254
   A132       1.91063  -0.00111  -0.00026   0.00000  -0.00025   1.91038
   A133       1.91142  -0.00026   0.00100   0.00000   0.00101   1.91242
   A134       1.91133  -0.00077   0.00035   0.00000   0.00030   1.91163
   A135       1.89207  -0.00705  -0.01507   0.00000  -0.01506   1.87701
   A136       1.91869   0.00581   0.00682   0.00000   0.00681   1.92551
   A137       1.91503   0.00297   0.00373   0.00000   0.00371   1.91874
   A138       1.91397  -0.00010   0.00263   0.00000   0.00264   1.91662
   A139       1.91368   0.00009   0.00211   0.00000   0.00210   1.91578
   A140       1.91031  -0.00174  -0.00028   0.00000  -0.00032   1.91000
   A141       1.89548  -0.00567  -0.01234   0.00000  -0.01233   1.88316
   A142       1.92043   0.00570   0.00782   0.00000   0.00781   1.92824
   A143       1.91745   0.00362   0.00523   0.00000   0.00520   1.92265
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   A145       1.91139  -0.00046   0.00069   0.00000   0.00070   1.91209
   A146       1.90908  -0.00204  -0.00126   0.00000  -0.00131   1.90777
   A147       1.91675   0.00376   0.00510   0.00000   0.00508   1.92183
   A148       1.91851   0.00476   0.00672   0.00000   0.00670   1.92521
   A149       1.89572  -0.00568  -0.01191   0.00000  -0.01190   1.88382
   A150       1.91025  -0.00143  -0.00037   0.00000  -0.00042   1.90983
   A151       1.91178  -0.00060   0.00039   0.00000   0.00040   1.91218
   A152       1.91073  -0.00085   0.00001   0.00000   0.00003   1.91076
   A153       1.91301   0.00142   0.00200   0.00000   0.00200   1.91501
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   A156       1.91018  -0.00092  -0.00052   0.00000  -0.00052   1.90966
   A157       1.90854  -0.00169  -0.00212   0.00000  -0.00213   1.90641
   A158       1.90926  -0.00146  -0.00124   0.00000  -0.00124   1.90802
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    D2        0.46986  -0.00225  -0.00334   0.00000  -0.00334   0.46652
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    D4        0.94277   0.00170   0.00316   0.00000   0.00316   0.94593
    D5       -1.18039  -0.00146  -0.00151   0.00000  -0.00151  -1.18190
    D6        3.05527  -0.00031  -0.00082   0.00000  -0.00081   3.05446
    D7       -2.93534   0.00048   0.00125   0.00000   0.00125  -2.93409
    D8        0.26831  -0.00012  -0.00045   0.00000  -0.00044   0.26787
    D9        1.69123  -0.00090  -0.00323   0.00000  -0.00324   1.68798
   D10       -0.47694  -0.00032  -0.00051   0.00000  -0.00052  -0.47746
   D11       -2.53371  -0.00228  -0.00441   0.00000  -0.00437  -2.53808
   D12       -2.37670  -0.00084  -0.00142   0.00000  -0.00142  -2.37813
   D13        1.66314  -0.00006   0.00102   0.00000   0.00102   1.66416
   D14       -0.36994  -0.00167  -0.00299   0.00000  -0.00298  -0.37292
   D15        1.07878   0.00196   0.00370   0.00000   0.00374   1.08251
   D16       -1.02386  -0.00166  -0.00324   0.00000  -0.00329  -1.02715
   D17       -3.11402   0.00000  -0.00002   0.00000  -0.00001  -3.11403
   D18       -3.07132  -0.00154  -0.00092   0.00000  -0.00092  -3.07223
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   D20        1.10645  -0.00238  -0.00402   0.00000  -0.00401   1.10244
   D21       -1.53702   0.00131   0.00285   0.00000   0.00285  -1.53417
   D22        0.49382  -0.00417  -0.00637   0.00000  -0.00639   0.48743
   D23        2.48952   0.00090   0.00288   0.00000   0.00289   2.49241
   D24       -2.81905   0.00037   0.00050   0.00000   0.00048  -2.81857
   D25        1.37215   0.00135   0.00241   0.00000   0.00245   1.37460
   D26       -0.72958  -0.00202  -0.00384   0.00000  -0.00386  -0.73344
   D27        2.72734   0.00037   0.00101   0.00000   0.00101   2.72835
   D28       -1.41319   0.00063   0.00117   0.00000   0.00117  -1.41202
   D29        0.68972  -0.00054  -0.00102   0.00000  -0.00101   0.68870
   D30       -3.11349  -0.00006  -0.00011   0.00000  -0.00012  -3.11362
   D31        1.07953   0.00147   0.00297   0.00000   0.00303   1.08257
   D32       -1.02331  -0.00192  -0.00366   0.00000  -0.00371  -1.02702
   D33        0.91819   0.00032   0.00047   0.00000   0.00046   0.91866
   D34        3.02080   0.00046   0.00136   0.00000   0.00136   3.02216
   D35       -1.24042   0.00115   0.00221   0.00000   0.00221  -1.23821
   D36        3.12749   0.00059   0.00052   0.00000   0.00052   3.12801
   D37        1.03805   0.00288   0.00493   0.00000   0.00497   1.04302
   D38       -1.06598  -0.00120  -0.00259   0.00000  -0.00264  -1.06862
   D39       -0.69958  -0.00051  -0.00094   0.00000  -0.00094  -0.70052
   D40       -2.72360   0.00175   0.00260   0.00000   0.00261  -2.72100
   D41        1.43070   0.00107   0.00142   0.00000   0.00142   1.43212
   D42        2.76195  -0.00086  -0.00134   0.00000  -0.00134   2.76061
   D43        0.73793   0.00140   0.00220   0.00000   0.00221   0.74013
   D44       -1.39095   0.00072   0.00102   0.00000   0.00102  -1.38994
   D45       -0.35780   0.00195   0.00260   0.00000   0.00260  -0.35521
   D46        1.72071   0.00117   0.00090   0.00000   0.00090   1.72162
   D47       -2.38273   0.00143   0.00142   0.00000   0.00143  -2.38130
   D48        2.45586   0.00190   0.00269   0.00000   0.00269   2.45855
   D49       -1.74881   0.00112   0.00100   0.00000   0.00100  -1.74781
   D50        0.43093   0.00138   0.00151   0.00000   0.00152   0.43245
   D51        1.25724  -0.00166  -0.00252   0.00000  -0.00253   1.25470
   D52       -2.86863  -0.00026  -0.00144   0.00000  -0.00144  -2.87006
   D53       -0.78679   0.00612   0.01027   0.00000   0.01028  -0.77651
   D54       -1.56627  -0.00205  -0.00217   0.00000  -0.00218  -1.56845
   D55        0.59105  -0.00065  -0.00108   0.00000  -0.00108   0.58997
   D56        2.67288   0.00574   0.01063   0.00000   0.01064   2.68352
   D57       -0.46932  -0.00142  -0.00291   0.00000  -0.00291  -0.47224
   D58       -2.48416  -0.00088  -0.00111   0.00000  -0.00110  -2.48526
   D59        1.58430  -0.00112  -0.00223   0.00000  -0.00223   1.58207
   D60        1.55337  -0.00145  -0.00199   0.00000  -0.00200   1.55137
   D61       -0.46147  -0.00090  -0.00019   0.00000  -0.00019  -0.46166
   D62       -2.67620  -0.00114  -0.00131   0.00000  -0.00131  -2.67751
   D63       -2.59478   0.00105   0.00148   0.00000   0.00147  -2.59332
   D64        1.67357   0.00160   0.00328   0.00000   0.00328   1.67684
   D65       -0.54116   0.00136   0.00216   0.00000   0.00216  -0.53900
   D66        0.58779   0.00211   0.00382   0.00000   0.00382   0.59161
   D67       -1.55047   0.00139   0.00353   0.00000   0.00352  -1.54694
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   D69       -1.43688   0.00152   0.00146   0.00000   0.00145  -1.43543
   D70        2.70805   0.00081   0.00116   0.00000   0.00116   2.70921
   D71        0.59747   0.00112   0.00083   0.00000   0.00083   0.59831
   D72        2.71118  -0.00108  -0.00220   0.00000  -0.00220   2.70897
   D73        0.57292  -0.00179  -0.00250   0.00000  -0.00250   0.57042
   D74       -1.53766  -0.00148  -0.00282   0.00000  -0.00282  -1.54048
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   D76        0.77132  -0.00023  -0.00070   0.00000  -0.00070   0.77063
   D77       -1.47270  -0.00006  -0.00005   0.00000  -0.00005  -1.47275
   D78       -1.48156   0.00126   0.00185   0.00000   0.00185  -1.47971
   D79        2.79423  -0.00098  -0.00187   0.00000  -0.00187   2.79236
   D80        0.55021  -0.00081  -0.00122   0.00000  -0.00122   0.54899
   D81        0.63425   0.00209   0.00362   0.00000   0.00362   0.63788
   D82       -1.37314  -0.00015  -0.00010   0.00000  -0.00010  -1.37324
   D83        2.66602   0.00002   0.00055   0.00000   0.00055   2.66657
   D84        3.01509   0.00053   0.00031   0.00000   0.00031   3.01540
   D85        0.85244   0.00010   0.00132   0.00000   0.00132   0.85376
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   D87        0.90962   0.00059   0.00120   0.00000   0.00120   0.91082
   D88       -1.25303   0.00016   0.00220   0.00000   0.00220  -1.25082
   D89        2.95013  -0.00507  -0.00810   0.00000  -0.00809   2.94203
   D90       -1.20372   0.00074   0.00008   0.00000   0.00008  -1.20364
   D91        2.91682   0.00031   0.00109   0.00000   0.00109   2.91790
   D92        0.83679  -0.00492  -0.00921   0.00000  -0.00921   0.82758
   D93        2.91533   0.00031   0.00134   0.00000   0.00134   2.91667
   D94       -1.28737   0.00069   0.00024   0.00000   0.00024  -1.28713
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   D98        2.92312   0.00077   0.00023   0.00000   0.00023   2.92335
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   D144       1.11250   0.00093   0.00082   0.00000   0.00082   1.11332
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   D160       0.91683  -0.00130  -0.00124   0.00000  -0.00124   0.91559
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   D163       1.08801   0.00057   0.00061   0.00000   0.00061   1.08862
   D164      -2.96102   0.00108   0.00219   0.00000   0.00219  -2.95884
   D165      -2.94446  -0.00129  -0.00234   0.00000  -0.00235  -2.94681
   D166      -0.97594  -0.00057  -0.00078   0.00000  -0.00077  -0.97671
   D167       1.25821  -0.00005   0.00080   0.00000   0.00080   1.25901
   D168       1.20858  -0.00206  -0.00457   0.00000  -0.00457   1.20401
   D169      -3.10608  -0.00133  -0.00301   0.00000  -0.00300  -3.10908
   D170      -0.87193  -0.00082  -0.00143   0.00000  -0.00143  -0.87336
   D171       1.28591  -0.00323  -0.00506   0.00000  -0.00505   1.28086
   D172      -0.75220  -0.00109  -0.00174   0.00000  -0.00175  -0.75395
   D173      -2.83156  -0.00201  -0.00378   0.00000  -0.00378  -2.83534
   D174      -2.97383  -0.00198  -0.00261   0.00000  -0.00260  -2.97643
   D175       1.27124   0.00016   0.00071   0.00000   0.00070   1.27194
   D176      -0.80812  -0.00076  -0.00133   0.00000  -0.00132  -0.80944
   D177      -0.81569  -0.00020   0.00027   0.00000   0.00027  -0.81542
   D178      -2.85380   0.00194   0.00359   0.00000   0.00358  -2.85022
   D179       1.35003   0.00102   0.00155   0.00000   0.00155   1.35158
   D180       1.60206   0.00059   0.00313   0.00000   0.00313   1.60519
   D181      -2.72998   0.00136   0.00272   0.00000   0.00271  -2.72727
   D182      -0.51802   0.00011   0.00132   0.00000   0.00131  -0.51670
   D183      -0.39164  -0.00067  -0.00091   0.00000  -0.00091  -0.39255
   D184       1.55950   0.00010  -0.00133   0.00000  -0.00133   1.55817
   D185      -2.51172  -0.00115  -0.00272   0.00000  -0.00272  -2.51445
   D186      -2.61597  -0.00099  -0.00023   0.00000  -0.00023  -2.61620
   D187      -0.66483  -0.00022  -0.00065   0.00000  -0.00065  -0.66548
   D188       1.54713  -0.00147  -0.00205   0.00000  -0.00205   1.54509
   D189      -0.44281   0.00069   0.00131   0.00000   0.00131  -0.44150
   D190       1.66397   0.00009   0.00129   0.00000   0.00129   1.66525
   D191      -2.53012   0.00067   0.00197   0.00000   0.00197  -2.52816
   D192      -2.44798  -0.00024  -0.00061   0.00000  -0.00061  -2.44859
   D193      -0.34120  -0.00084  -0.00063   0.00000  -0.00063  -0.34183
   D194       1.74789  -0.00025   0.00005   0.00000   0.00005   1.74794
   D195       1.92348   0.00030  -0.00073   0.00000  -0.00074   1.92274
   D196      -2.25293  -0.00030  -0.00075   0.00000  -0.00076  -2.25369
   D197      -0.16384   0.00029  -0.00007   0.00000  -0.00007  -0.16391
   D198       2.99475   0.00022  -0.00125   0.00000  -0.00125   2.99350
   D199       0.92792   0.00039  -0.00006   0.00000  -0.00006   0.92786
   D200      -1.28178   0.00254   0.00323   0.00000   0.00323  -1.27855
   D201      -1.25599  -0.00179  -0.00376   0.00000  -0.00376  -1.25975
   D202       2.96036  -0.00163  -0.00257   0.00000  -0.00256   2.95780
   D203       0.75067   0.00053   0.00072   0.00000   0.00072   0.75139
   D204       0.65958  -0.00052  -0.00050   0.00000  -0.00050   0.65908
   D205      -1.40725  -0.00035   0.00070   0.00000   0.00069  -1.40655
   D206       2.66624   0.00180   0.00398   0.00000   0.00398   2.67022
   D207      -0.98711   0.00140   0.00203   0.00000   0.00203  -0.98508
   D208       1.12322   0.00212   0.00253   0.00000   0.00253   1.12575
   D209      -3.09861   0.00028   0.00045   0.00000   0.00045  -3.09817
   D210       1.08067   0.00005   0.00065   0.00000   0.00065   1.08132
   D211      -3.09219   0.00076   0.00116   0.00000   0.00116  -3.09103
   D212      -1.03084  -0.00108  -0.00093   0.00000  -0.00093  -1.03177
   D213      -3.07322   0.00144   0.00189   0.00000   0.00189  -3.07133
   D214      -0.96289   0.00215   0.00240   0.00000   0.00239  -0.96050
   D215       1.09846   0.00031   0.00031   0.00000   0.00031   1.09877
   D216       1.05364  -0.00077  -0.00199   0.00000  -0.00199   1.05165
   D217      -1.05331  -0.00124  -0.00176   0.00000  -0.00176  -1.05506
   D218      -3.13347   0.00027   0.00042   0.00000   0.00042  -3.13304
   D219      -0.99541  -0.00044  -0.00140   0.00000  -0.00140  -0.99682
   D220      -3.10236  -0.00091  -0.00117   0.00000  -0.00117  -3.10353
   D221       1.10067   0.00060   0.00101   0.00000   0.00101   1.10168
   D222      -3.10617  -0.00052  -0.00205   0.00000  -0.00205  -3.10822
   D223       1.07007  -0.00099  -0.00182   0.00000  -0.00182   1.06825
   D224      -1.01009   0.00052   0.00036   0.00000   0.00036  -1.00973
   D225      -1.08988  -0.00236  -0.00386   0.00000  -0.00387  -1.09374
   D226       1.03101   0.00003  -0.00108   0.00000  -0.00108   1.02993
   D227       3.08451   0.00114   0.00307   0.00000   0.00307   3.08758
   D228       0.94860  -0.00256  -0.00413   0.00000  -0.00413   0.94448
   D229       3.06949  -0.00018  -0.00134   0.00000  -0.00134   3.06815
   D230      -1.16020   0.00094   0.00281   0.00000   0.00281  -1.15738
   D231       3.09593  -0.00151  -0.00268   0.00000  -0.00268   3.09326
   D232      -1.06636   0.00087   0.00011   0.00000   0.00011  -1.06625
   D233       0.98713   0.00199   0.00426   0.00000   0.00426   0.99140
   D234       2.36841  -0.00026  -0.00244   0.00000  -0.00246   2.36596
   D235      -1.82519  -0.00109  -0.00449   0.00000  -0.00450  -1.82969
   D236       0.25856  -0.00110  -0.00387   0.00000  -0.00388   0.25468
   D237       0.14852  -0.00096  -0.00067   0.00000  -0.00067   0.14785
   D238       2.23810  -0.00179  -0.00271   0.00000  -0.00272   2.23538
   D239      -1.96133  -0.00179  -0.00210   0.00000  -0.00210  -1.96343
   D240      -1.92191   0.00280   0.00451   0.00000   0.00452  -1.91739
   D241       0.16767   0.00197   0.00246   0.00000   0.00248   0.17014
   D242       2.25142   0.00196   0.00308   0.00000   0.00310   2.25451
   D243      -0.40877   0.00034   0.00119   0.00000   0.00119  -0.40758
   D244      -2.46938  -0.00019  -0.00036   0.00000  -0.00036  -2.46974
   D245       1.66447   0.00035   0.00074   0.00000   0.00074   1.66521
   D246      -2.49993  -0.00157  -0.00123   0.00000  -0.00123  -2.50117
   D247       1.72264  -0.00209  -0.00278   0.00000  -0.00278   1.71986
   D248      -0.42669  -0.00155  -0.00169   0.00000  -0.00169  -0.42837
   D249       1.67800   0.00014  -0.00003   0.00000  -0.00003   1.67798
   D250      -0.38260  -0.00039  -0.00158   0.00000  -0.00158  -0.38418
   D251      -2.53194   0.00015  -0.00048   0.00000  -0.00048  -2.53242
   D252      -1.73454  -0.00011  -0.00072   0.00000  -0.00072  -1.73526
   D253       0.33462   0.00125   0.00061   0.00000   0.00060   0.33523
   D254       2.44685   0.00156   0.00231   0.00000   0.00231   2.44916
   D255       2.59034  -0.00070  -0.00124   0.00000  -0.00124   2.58910
   D256      -1.62369   0.00067   0.00009   0.00000   0.00009  -1.62360
   D257       0.48854   0.00097   0.00180   0.00000   0.00180   0.49034
   D258       0.43899  -0.00124  -0.00180   0.00000  -0.00180   0.43720
   D259       2.50815   0.00013  -0.00047   0.00000  -0.00047   2.50769
   D260      -1.66281   0.00043   0.00124   0.00000   0.00124  -1.66156
         Item               Value     Threshold  Converged?
 Maximum Force            0.055926     0.000450     NO 
 RMS     Force            0.013474     0.000300     NO 
 Maximum Displacement     0.150837     0.001800     NO 
 RMS     Displacement     0.033699     0.001200     NO 
 Predicted change in Energy=-6.009547D-02
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C25H39NO9
 Framework group  C1[X(C25H39NO9)]
 Deg. of freedom   216
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -0.297638   -2.571936    1.330541
      2          1           0       -0.893868   -3.229878    0.860966
      3          8           0        5.268051   -1.039814   -0.895128
      4          1           0        5.406596   -0.938901    0.093880
      5          8           0        2.190431    0.529267    1.700822
      6          8           0        0.754107    3.448074   -0.025409
      7          8           0       -1.715534   -2.511043   -0.951292
      8          1           0       -0.901224   -2.703093   -1.507770
      9          8           0        0.931301   -2.394677   -1.375382
     10          8           0       -4.665119    0.129427    1.176732
     11          8           0       -3.828554   -0.402669   -1.909641
     12          8           0        4.198466   -0.332485    1.556137
     13          7           0       -0.079581   -0.272141    1.497524
     14          6           0       -2.773245   -1.139268    0.611874
     15          1           0       -3.578954   -1.698895    0.124992
     16          1           0       -2.567015   -1.626948    1.575074
     17          6           0        0.791940    1.057043   -0.321808
     18          6           0       -0.472832   -0.421890    2.900028
     19          1           0       -1.402510   -1.005512    2.936300
     20          1           0       -0.699354    0.582146    3.291673
     21          6           0       -2.780426    0.481884   -1.600172
     22          1           0       -2.677054    1.212001   -2.419776
     23          6           0        3.193102    0.029865    0.986611
     24          6           0        2.948627    2.526281   -0.400688
     25          1           0        3.122266    2.527621    0.684789
     26          1           0        3.334699    3.469451   -0.815803
     27          6           0       -0.223974   -1.394407    0.567608
     28          6           0       -1.519182   -1.264815   -0.272717
     29          6           0       -0.645612    1.146644   -0.911072
     30          1           0       -0.521071    1.695349   -1.853369
     31          6           0        0.772619    0.790175    1.180601
     32          1           0        0.417957    1.689673    1.697200
     33          6           0        3.066977    0.007365   -0.535698
     34          6           0        1.054835   -1.475987   -0.297119
     35          1           0        1.838645   -1.863242    0.366345
     36          6           0       -1.689621    1.978158   -0.098881
     37          1           0       -1.422087    2.018463    0.963955
     38          1           0       -1.749437    3.003929   -0.484541
     39          6           0        3.657462    1.336331   -1.046735
     40          1           0        4.730800    1.372558   -0.811388
     41          1           0        3.545747    1.381690   -2.141717
     42          6           0       -3.031280    1.237117   -0.291939
     43          1           0       -3.862472    1.946006   -0.399581
     44          6           0        1.571301   -0.141371   -0.897972
     45          1           0        1.455184   -0.168894   -1.989424
     46          6           0       -3.281963    0.275864    0.889477
     47          1           0       -2.777066    0.671986    1.783157
     48          6           0        3.883942   -1.154548   -1.140094
     49          1           0        3.523959   -2.110217   -0.726456
     50          1           0        3.726222   -1.174487   -2.228411
     51          6           0        1.463190    2.406938   -0.686950
     52          1           0        1.324493    2.545925   -1.769816
     53          6           0       -1.395302   -0.144296   -1.317272
     54          1           0       -0.965247   -0.551971   -2.241369
     55          6           0       -3.686211   -0.993916   -3.191460
     56          1           0       -4.536552   -1.677761   -3.344501
     57          1           0       -2.741694   -1.563324   -3.246843
     58          1           0       -3.693400   -0.213076   -3.973997
     59          6           0        1.284219   -3.745794   -1.069610
     60          1           0        1.469617   -4.264598   -2.023543
     61          1           0        0.462601   -4.242945   -0.527183
     62          1           0        2.197701   -3.765234   -0.450475
     63          6           0       -5.179661    1.197502    1.956623
     64          1           0       -6.243523    0.989668    2.155607
     65          1           0       -5.087968    2.154079    1.410682
     66          1           0       -4.631308    1.268930    2.913783
     67          6           0        0.508104    4.576828   -0.850215
     68          1           0       -0.124070    4.288874   -1.709774
     69          1           0        1.461064    4.997020   -1.219352
     70          1           0       -0.016177    5.332617   -0.243501
     71          6           0        0.566554   -1.091513    3.810003
     72          1           0        0.727145   -2.132082    3.487715
     73          1           0        0.198195   -1.082378    4.849591
     74          1           0        1.520746   -0.543842    3.756624
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.1889735           0.1084362           0.0979750
 Standard basis: def2SVPP (5D, 7F)
 There are   603 symmetry adapted cartesian basis functions of A   symmetry.
 There are   568 symmetry adapted basis functions of A   symmetry.
   568 basis functions,  1031 primitive gaussians,   603 cartesian basis functions
   134 alpha electrons      134 beta electrons
       nuclear repulsion energy      4775.6701592475 Hartrees.
 NAtoms=   74 NActive=   74 NUniq=   74 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Nuclear repulsion after empirical dispersion term =     4775.5726741729 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : C-PCM.
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : On-the-fly selection.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   74.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Chloroform, Eps=   4.711300 Eps(inf)=   2.090627
 ------------------------------------------------------------------------------
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   41616 NPrTT=  166748 LenC2=   38239 LenP2D=  100510.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   568 RedAO= T EigKep=  2.90D-04  NBF=   568
 NBsUse=   568 1.00D-06 EigRej= -1.00D+00 NBFU=   568
 Initial guess from the checkpoint file:  "checkpoint.chk"
 B after Tr=    -0.000000    0.000000    0.000000
         Rot=    0.999999   -0.000983   -0.000215    0.000176 Ang=  -0.12 deg.
 ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor= 4639 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor= 4639 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Inv3:  Mode=1 IEnd=    41559852.
 Iteration    1 A*A^-1 deviation from unit magnitude is 1.25D-14 for   3714.
 Iteration    1 A*A^-1 deviation from orthogonality  is 6.55D-15 for   3714    884.
 Iteration    1 A^-1*A deviation from unit magnitude is 1.25D-14 for   3714.
 Iteration    1 A^-1*A deviation from orthogonality  is 3.31D-15 for    952    455.
 Error on total polarization charges =  0.00884
 SCF Done:  E(RwB97XD) =  -1706.06526916     A.U. after   12 cycles
            NFock= 12  Conv=0.56D-08     -V/T= 2.0095
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   41616 NPrTT=  166748 LenC2=   38239 LenP2D=  100510.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8           0.002874819    0.008673848   -0.024209603
      2        1          -0.001130408   -0.011785658    0.025025051
      3        8          -0.003770198    0.008725475    0.012493194
      4        1           0.011659882   -0.011828044   -0.020872710
      5        8           0.014837218   -0.000312671   -0.001351912
      6        8           0.003724732   -0.007732508   -0.002005837
      7        8          -0.017514823   -0.010228384   -0.008043901
      8        1           0.019963586    0.013163655    0.012477179
      9        8          -0.010364289    0.006742913   -0.003121912
     10        8           0.003627653    0.001508806    0.013443787
     11        8          -0.002687004   -0.009954449   -0.005605218
     12        8          -0.003728135    0.001210914    0.001533393
     13        7          -0.001141000    0.004859891    0.002018359
     14        6          -0.006410589    0.001265922    0.009461727
     15        1           0.000761252   -0.003327363    0.000010328
     16        1           0.001664043    0.002334694   -0.003943607
     17        6           0.000187416   -0.004119695   -0.004149106
     18        6          -0.007072941    0.001461918   -0.003408156
     19        1           0.000633228   -0.000166907    0.002332594
     20        1           0.002477603   -0.001927038    0.000124705
     21        6           0.002276582    0.013627399   -0.005230559
     22        1           0.001256476   -0.004575233   -0.000215405
     23        6           0.004060347    0.000786167   -0.000615289
     24        6          -0.004416261    0.000648953   -0.009731286
     25        1           0.001454260   -0.001755724    0.003417575
     26        1           0.001047793   -0.000199665    0.001339766
     27        6          -0.004006252    0.005471494    0.005958431
     28        6           0.001057998   -0.001770430   -0.014409929
     29        6           0.001377318    0.004663359    0.004452918
     30        1          -0.002094304   -0.002464500   -0.004202920
     31        6          -0.002549595   -0.002481591   -0.006178941
     32        1          -0.011975725   -0.000302685    0.009070801
     33        6           0.002092596   -0.005352918   -0.005875091
     34        6           0.003187166   -0.014397239   -0.010546165
     35        1           0.000510579    0.007605882    0.002544686
     36        6          -0.002319920    0.002263941   -0.007252483
     37        1           0.004047997   -0.001168208    0.002487923
     38        1          -0.000511133    0.000466295    0.001728365
     39        6           0.003173609    0.003214243    0.009470419
     40        1          -0.001526054   -0.000597461   -0.002773022
     41        1          -0.000673789   -0.000841099   -0.002340270
     42        6          -0.006096530   -0.005752476    0.004852700
     43        1           0.001635641    0.002863317   -0.000103975
     44        6           0.001202121    0.002362044    0.008154721
     45        1          -0.000945434   -0.000779882   -0.002416690
     46        6           0.008046103    0.003565718   -0.015184421
     47        1           0.000405197    0.000361414    0.003874527
     48        6          -0.011429169    0.005665467    0.014000367
     49        1           0.000039112    0.000626979   -0.003089076
     50        1          -0.000478142   -0.002106776    0.000041983
     51        6           0.007494537    0.003704675    0.014385184
     52        1          -0.001986256   -0.001659384   -0.005383752
     53        6           0.009548484   -0.005850964    0.004855892
     54        1          -0.004762426    0.000806429   -0.000218518
     55        6           0.000157939    0.007192407    0.012294153
     56        1          -0.000165835   -0.000239443    0.001297537
     57        1           0.000440269   -0.000138457   -0.003282098
     58        1           0.000399568   -0.001956436   -0.001888535
     59        6           0.008606659   -0.004652500    0.004292107
     60        1           0.000999359   -0.000019245    0.001272622
     61        1          -0.003721798    0.000523981   -0.001702556
     62        1          -0.000990851    0.001297974   -0.001904211
     63        6          -0.008967194   -0.003768681   -0.013808344
     64        1          -0.000667912   -0.000938129   -0.000241288
     65        1           0.002521973    0.000849430    0.003109021
     66        1           0.001142102    0.000845516    0.002759087
     67        6          -0.011297427    0.010874238   -0.000246207
     68        1           0.002387603   -0.001958140   -0.000183586
     69        1           0.002172335   -0.002361753    0.000669226
     70        1          -0.001182365    0.000228860   -0.000746822
     71        6           0.004547426   -0.003920721   -0.001045935
     72        1          -0.000752195    0.000124810    0.001466661
     73        1          -0.001147779    0.000809520    0.000288515
     74        1          -0.001216849    0.001993907    0.000523829
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.025025051 RMS     0.006293887

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.026762606 RMS     0.003090329
 Search for a local minimum.
 Step number   4 out of a maximum of  444
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    3    4
 ITU=  0  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00230   0.00393   0.00468   0.00488   0.00628
     Eigenvalues ---    0.00680   0.00724   0.00733   0.00836   0.01064
     Eigenvalues ---    0.01188   0.01195   0.01210   0.01250   0.01255
     Eigenvalues ---    0.01282   0.01294   0.01296   0.01387   0.01417
     Eigenvalues ---    0.01442   0.01453   0.01503   0.01505   0.01508
     Eigenvalues ---    0.01951   0.02184   0.02463   0.02658   0.02931
     Eigenvalues ---    0.03042   0.03283   0.03673   0.03808   0.03815
     Eigenvalues ---    0.03927   0.03985   0.04054   0.04106   0.04274
     Eigenvalues ---    0.04290   0.04344   0.04579   0.04618   0.04706
     Eigenvalues ---    0.04724   0.04801   0.04849   0.04869   0.04962
     Eigenvalues ---    0.05094   0.05109   0.05293   0.05370   0.05395
     Eigenvalues ---    0.05439   0.05483   0.05625   0.05747   0.05769
     Eigenvalues ---    0.05780   0.05811   0.05822   0.05875   0.06004
     Eigenvalues ---    0.06466   0.06523   0.06925   0.06999   0.07069
     Eigenvalues ---    0.07128   0.07218   0.07470   0.07488   0.07640
     Eigenvalues ---    0.07707   0.07864   0.07946   0.08215   0.08480
     Eigenvalues ---    0.08739   0.08959   0.09202   0.09590   0.09851
     Eigenvalues ---    0.09936   0.10192   0.10204   0.10252   0.10280
     Eigenvalues ---    0.10284   0.10466   0.10472   0.10507   0.10525
     Eigenvalues ---    0.10532   0.10791   0.11274   0.11643   0.11791
     Eigenvalues ---    0.12805   0.13138   0.13944   0.13979   0.14492
     Eigenvalues ---    0.14712   0.15278   0.15953   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16011
     Eigenvalues ---    0.16955   0.17381   0.17991   0.18919   0.20480
     Eigenvalues ---    0.21821   0.21996   0.22034   0.22076   0.23191
     Eigenvalues ---    0.23511   0.24687   0.24950   0.24971   0.25000
     Eigenvalues ---    0.25000   0.25003   0.25214   0.25278   0.25571
     Eigenvalues ---    0.25769   0.25979   0.26068   0.26431   0.26873
     Eigenvalues ---    0.27076   0.27105   0.27829   0.27961   0.28115
     Eigenvalues ---    0.28297   0.28413   0.28886   0.29229   0.29676
     Eigenvalues ---    0.30130   0.31883   0.35445   0.38562   0.39851
     Eigenvalues ---    0.40074   0.40516   0.40676   0.40884   0.41578
     Eigenvalues ---    0.42042   0.42465   0.42517   0.42691   0.43334
     Eigenvalues ---    0.43823   0.51369   0.51376   0.51380   0.51384
     Eigenvalues ---    0.51388   0.51389   0.51394   0.51401   0.51935
     Eigenvalues ---    0.53352   0.53363   0.53368   0.53374   0.53374
     Eigenvalues ---    0.53376   0.53379   0.53382   0.53386   0.53388
     Eigenvalues ---    0.53392   0.53399   0.54271   0.55427   0.55437
     Eigenvalues ---    0.55452   0.55455   0.55461   0.55464   0.55481
     Eigenvalues ---    0.55499   0.55508   0.55511   0.55516   0.55519
     Eigenvalues ---    0.55522   0.55556   0.90897   0.96923   1.00953
     Eigenvalues ---    1.00977
 RFO step:  Lambda=-1.94448683D-02 EMin= 2.30000357D-03
 Quartic linear search produced a step of -0.03683.
 Iteration  1 RMS(Cart)=  0.05564061 RMS(Int)=  0.00105708
 Iteration  2 RMS(Cart)=  0.00142452 RMS(Int)=  0.00015147
 Iteration  3 RMS(Cart)=  0.00000123 RMS(Int)=  0.00015146
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00015146
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.89810  -0.02676  -0.00575  -0.02310  -0.02884   1.86926
    R2        2.65509  -0.00366   0.00028  -0.00814  -0.00787   2.64723
    R3        1.89681  -0.02587  -0.00573  -0.02226  -0.02798   1.86883
    R4        2.66507  -0.00896   0.00061  -0.02103  -0.02042   2.64465
    R5        2.51046  -0.00066   0.00014  -0.00393  -0.00374   2.50671
    R6        2.89621  -0.01365   0.00081  -0.05030  -0.04950   2.84672
    R7        2.68873  -0.00485   0.00026  -0.01139  -0.01113   2.67760
    R8        2.68242  -0.01032  -0.00004  -0.02262  -0.02266   2.65976
    R9        1.89882  -0.02597  -0.00576  -0.02233  -0.02809   1.87073
   R10        2.70706  -0.00434   0.00047  -0.01094  -0.01048   2.69659
   R11        2.68707   0.00111   0.00045   0.00211   0.00256   2.68963
   R12        2.70143  -0.00593   0.00025  -0.01414  -0.01389   2.68753
   R13        2.68386  -0.00376   0.00040  -0.00908  -0.00868   2.67518
   R14        2.68166  -0.01051   0.00005  -0.02334  -0.02328   2.65838
   R15        2.65692  -0.00547   0.00053  -0.01276  -0.01223   2.64469
   R16        2.68108  -0.00974   0.00000  -0.02144  -0.02144   2.65964
   R17        2.28838   0.00413   0.00018   0.00397   0.00415   2.29252
   R18        2.76707  -0.00126   0.00026  -0.00357  -0.00332   2.76376
   R19        2.76771   0.00279   0.00032   0.00955   0.00976   2.77747
   R20        2.64237   0.00250  -0.00022   0.00561   0.00552   2.64790
   R21        2.06958  -0.00062  -0.00390   0.00161  -0.00229   2.06729
   R22        2.07708  -0.00041  -0.00402   0.00206  -0.00196   2.07512
   R23        2.90977   0.00080   0.00007   0.00230   0.00252   2.91229
   R24        2.88977   0.00048  -0.00019   0.00258   0.00240   2.89217
   R25        2.94083   0.00415   0.00003   0.01214   0.01209   2.95292
   R26        2.88381   0.00229  -0.00008   0.00539   0.00553   2.88935
   R27        2.91261   0.00167   0.00003   0.01207   0.01210   2.92471
   R28        2.93128   0.00210   0.00014   0.00861   0.00873   2.94001
   R29        2.07546  -0.00119  -0.00400   0.00067  -0.00333   2.07213
   R30        2.08109   0.00174  -0.00409   0.00591   0.00182   2.08291
   R31        2.90107  -0.00127  -0.00040  -0.00342  -0.00381   2.89726
   R32        2.08342   0.00470  -0.00382   0.01138   0.00756   2.09099
   R33        2.89367  -0.00114  -0.00005  -0.00284  -0.00289   2.89079
   R34        2.92188  -0.00042   0.00006  -0.00014  -0.00010   2.92178
   R35        2.88692   0.00035   0.00003  -0.00143  -0.00135   2.88557
   R36        2.07733   0.00084  -0.00403   0.00428   0.00025   2.07759
   R37        2.07951   0.00098  -0.00406   0.00455   0.00049   2.08000
   R38        2.88813  -0.00308  -0.00007  -0.00866  -0.00880   2.87933
   R39        2.86760  -0.00118  -0.00007   0.00044   0.00033   2.86793
   R40        2.92786   0.00668   0.00023   0.02407   0.02435   2.95221
   R41        2.92130   0.00381   0.00027   0.01399   0.01423   2.93552
   R42        2.90428   0.00221   0.00008   0.00373   0.00383   2.90811
   R43        2.07398   0.00245  -0.00366   0.00715   0.00349   2.07747
   R44        2.95247   0.00148  -0.00013   0.00359   0.00337   2.95584
   R45        2.92362   0.00016   0.00002  -0.00577  -0.00570   2.91792
   R46        2.07161  -0.00007  -0.00362   0.00247  -0.00115   2.07045
   R47        2.91287  -0.00034   0.00003  -0.00239  -0.00235   2.91052
   R48        2.92170   0.00230   0.00001   0.00531   0.00538   2.92708
   R49        2.91702   0.00122  -0.00003   0.00403   0.00399   2.92102
   R50        2.07398   0.00260  -0.00366   0.00741   0.00375   2.07773
   R51        2.93301   0.00215   0.00006   0.01167   0.01164   2.94465
   R52        2.07252  -0.00029  -0.00395   0.00223  -0.00172   2.07080
   R53        2.07398   0.00005  -0.00397   0.00286  -0.00112   2.07287
   R54        2.91928  -0.00074  -0.00002  -0.00170  -0.00185   2.91743
   R55        2.07763   0.00027  -0.00403   0.00328  -0.00075   2.07687
   R56        2.08172   0.00194  -0.00410   0.00627   0.00217   2.08390
   R57        2.07439   0.00146  -0.00367   0.00532   0.00165   2.07604
   R58        2.91692   0.00118   0.00004   0.00450   0.00444   2.92135
   R59        2.07484   0.00198  -0.00368   0.00629   0.00262   2.07745
   R60        2.07913   0.00348  -0.00375   0.00909   0.00535   2.08448
   R61        2.08212   0.00189  -0.00411   0.00618   0.00207   2.08419
   R62        2.07845   0.00117  -0.00405   0.00487   0.00082   2.07927
   R63        2.07969   0.00375  -0.00376   0.00959   0.00584   2.08553
   R64        2.07449   0.00141  -0.00367   0.00523   0.00156   2.07605
   R65        2.08226  -0.00115  -0.00442   0.00097  -0.00344   2.07881
   R66        2.08676   0.00010  -0.00451   0.00318  -0.00133   2.08543
   R67        2.08909   0.00188  -0.00453   0.00622   0.00170   2.09079
   R68        2.08172  -0.00131  -0.00442   0.00071  -0.00371   2.07801
   R69        2.08422  -0.00033  -0.00445   0.00240  -0.00205   2.08217
   R70        2.08569  -0.00029  -0.00448   0.00249  -0.00199   2.08370
   R71        2.08264  -0.00102  -0.00442   0.00119  -0.00323   2.07941
   R72        2.08855   0.00136  -0.00452   0.00533   0.00081   2.08936
   R73        2.08894   0.00178  -0.00454   0.00605   0.00152   2.09046
   R74        2.08847   0.00164  -0.00453   0.00580   0.00128   2.08975
   R75        2.08809   0.00115  -0.00451   0.00496   0.00045   2.08854
   R76        2.08229  -0.00124  -0.00443   0.00083  -0.00359   2.07870
   R77        2.08080  -0.00074  -0.00440   0.00167  -0.00274   2.07806
   R78        2.08429   0.00070  -0.00445   0.00417  -0.00028   2.08401
   R79        2.08151  -0.00053  -0.00441   0.00203  -0.00238   2.07913
    A1        1.90313  -0.01293   0.00013  -0.07082  -0.07070   1.83243
    A2        1.89103  -0.01226   0.00032  -0.06749  -0.06717   1.82386
    A3        2.18919   0.00308  -0.00006   0.01151   0.01139   2.20059
    A4        1.98022   0.00616  -0.00029   0.02288   0.02259   2.00281
    A5        1.89392  -0.01264   0.00028  -0.06954  -0.06927   1.82465
    A6        2.01196   0.00915   0.00020   0.03306   0.03327   2.04523
    A7        1.96782   0.00593  -0.00004   0.02169   0.02164   1.98947
    A8        1.96736   0.00724  -0.00014   0.02657   0.02642   1.99379
    A9        2.09821   0.00356   0.00008   0.01746   0.01753   2.11574
   A10        2.04707  -0.00342  -0.00001  -0.01268  -0.01269   2.03438
   A11        2.09246  -0.00002  -0.00007  -0.00522  -0.00529   2.08717
   A12        1.87643  -0.00031  -0.00006  -0.00597  -0.00552   1.87091
   A13        1.87770  -0.00166   0.00014  -0.02812  -0.02824   1.84946
   A14        1.88477  -0.00088   0.00003  -0.02249  -0.02282   1.86195
   A15        1.89067   0.00113  -0.00007   0.02520   0.02447   1.91514
   A16        1.89013   0.00095  -0.00006   0.02526   0.02458   1.91471
   A17        2.03833   0.00067   0.00001   0.00457   0.00432   2.04265
   A18        1.95105   0.00151  -0.00008   0.00988   0.00989   1.96095
   A19        1.95015   0.00047   0.00003   0.00275   0.00281   1.95296
   A20        1.83434  -0.00010   0.00003   0.00329   0.00328   1.83761
   A21        1.81158  -0.00138   0.00006  -0.01440  -0.01432   1.79726
   A22        1.97079  -0.00041   0.00004  -0.00423  -0.00431   1.96648
   A23        1.94963  -0.00003  -0.00008   0.00304   0.00288   1.95251
   A24        1.88948   0.00017   0.00002   0.00944   0.00924   1.89871
   A25        1.87825  -0.00290   0.00020  -0.02425  -0.02401   1.85424
   A26        2.01587   0.00260   0.00010   0.01250   0.01248   2.02835
   A27        1.87404  -0.00047   0.00002  -0.00967  -0.00963   1.86441
   A28        1.89837  -0.00025  -0.00013   0.00799   0.00766   1.90603
   A29        1.90301   0.00064  -0.00020   0.00217   0.00204   1.90505
   A30        1.89959  -0.00036  -0.00001  -0.00324  -0.00325   1.89635
   A31        1.95651  -0.00057   0.00001   0.00151   0.00155   1.95806
   A32        2.04127   0.00175   0.00003   0.01466   0.01468   2.05595
   A33        1.90061   0.00029  -0.00003   0.00216   0.00211   1.90272
   A34        1.89676  -0.00108   0.00004  -0.00804  -0.00795   1.88880
   A35        1.76214  -0.00007  -0.00004  -0.00778  -0.00790   1.75424
   A36        2.07859  -0.00049   0.00003  -0.00160  -0.00159   2.07700
   A37        2.07025  -0.00064  -0.00004  -0.00244  -0.00244   2.06781
   A38        2.13269   0.00112   0.00000   0.00426   0.00424   2.13693
   A39        1.89234  -0.00103  -0.00000  -0.01745  -0.01753   1.87481
   A40        1.92314   0.00056  -0.00003   0.01223   0.01215   1.93529
   A41        1.91877  -0.00092   0.00004  -0.00134  -0.00150   1.91727
   A42        1.92319   0.00058  -0.00003   0.00466   0.00472   1.92791
   A43        1.91737  -0.00070   0.00006  -0.01012  -0.01009   1.90728
   A44        1.88918   0.00150  -0.00003   0.01205   0.01191   1.90109
   A45        1.87821   0.00133  -0.00006   0.01423   0.01442   1.89263
   A46        1.89735  -0.00200   0.00012  -0.02315  -0.02333   1.87402
   A47        1.87852   0.00003   0.00001  -0.00077  -0.00106   1.87746
   A48        1.94195   0.00197  -0.00009   0.02403   0.02402   1.96597
   A49        1.89024  -0.00084  -0.00004  -0.00479  -0.00491   1.88534
   A50        1.97422  -0.00044   0.00006  -0.00902  -0.00891   1.96530
   A51        1.80435  -0.00001  -0.00013   0.00258   0.00241   1.80676
   A52        1.87416  -0.00073   0.00008  -0.00788  -0.00786   1.86630
   A53        1.90009   0.00047   0.00007  -0.00287  -0.00279   1.89729
   A54        1.95636   0.00177   0.00008   0.01265   0.01275   1.96910
   A55        1.97867  -0.00040  -0.00007  -0.00237  -0.00240   1.97627
   A56        1.94145  -0.00106  -0.00004  -0.00269  -0.00274   1.93871
   A57        1.82251  -0.00141   0.00001  -0.01399  -0.01436   1.80816
   A58        2.03876   0.00263  -0.00001   0.02530   0.02516   2.06392
   A59        2.09324   0.00013   0.00008   0.00034   0.00032   2.09356
   A60        1.82975   0.00140  -0.00011   0.01956   0.01936   1.84911
   A61        1.82011  -0.00090   0.00005  -0.02427  -0.02424   1.79587
   A62        1.83048  -0.00195  -0.00004  -0.00955  -0.00957   1.82091
   A63        1.93643   0.00060   0.00002  -0.00019  -0.00030   1.93613
   A64        1.93075   0.00121  -0.00012   0.00670   0.00661   1.93736
   A65        1.85357  -0.00685   0.00049  -0.08855  -0.08754   1.76603
   A66        1.94305  -0.00019   0.00013   0.00840   0.00830   1.95134
   A67        1.89588   0.00127  -0.00021   0.02909   0.02744   1.92332
   A68        1.90133   0.00376  -0.00030   0.04170   0.04046   1.94179
   A69        1.86089   0.00035   0.00001  -0.00027  -0.00032   1.86058
   A70        1.89102  -0.00147   0.00006  -0.00761  -0.00750   1.88352
   A71        1.93645  -0.00015  -0.00001  -0.00892  -0.00891   1.92754
   A72        1.95610   0.00041  -0.00004  -0.00121  -0.00127   1.95483
   A73        1.89274  -0.00137   0.00001  -0.00564  -0.00572   1.88703
   A74        1.92606   0.00216  -0.00002   0.02259   0.02256   1.94862
   A75        1.96753   0.00209   0.00012   0.01737   0.01734   1.98486
   A76        1.86762  -0.00024  -0.00009  -0.00108  -0.00132   1.86630
   A77        1.86597   0.00038  -0.00011   0.01989   0.01956   1.88553
   A78        1.84550  -0.00465   0.00027  -0.05203  -0.05162   1.79388
   A79        2.03358  -0.00087   0.00000  -0.00628  -0.00644   2.02713
   A80        1.87527   0.00338  -0.00022   0.02180   0.02099   1.89626
   A81        1.93942   0.00155  -0.00012   0.02324   0.02308   1.96250
   A82        1.92962  -0.00021   0.00004  -0.00146  -0.00138   1.92824
   A83        1.83390   0.00107   0.00006   0.00391   0.00390   1.83779
   A84        1.89598  -0.00152   0.00005  -0.02270  -0.02265   1.87333
   A85        1.92900  -0.00077   0.00005  -0.00118  -0.00129   1.92771
   A86        1.93595  -0.00002  -0.00007  -0.00049  -0.00060   1.93535
   A87        1.93207   0.00077   0.00006   0.00824   0.00825   1.94032
   A88        1.91415   0.00079  -0.00006   0.01858   0.01851   1.93266
   A89        1.91886   0.00150  -0.00014   0.00625   0.00618   1.92505
   A90        1.90861  -0.00056   0.00003  -0.00636  -0.00652   1.90209
   A91        1.90307  -0.00199   0.00012  -0.01773  -0.01767   1.88541
   A92        1.88644  -0.00056  -0.00001  -0.00968  -0.00991   1.87653
   A93        1.77326  -0.00001  -0.00003   0.00333   0.00339   1.77665
   A94        1.93775  -0.00015  -0.00002  -0.00214  -0.00234   1.93541
   A95        1.95343  -0.00033   0.00003  -0.00761  -0.00776   1.94567
   A96        1.93917   0.00042  -0.00005   0.00892   0.00892   1.94809
   A97        1.92210   0.00172  -0.00000   0.01808   0.01810   1.94020
   A98        1.93290  -0.00146   0.00006  -0.01801  -0.01805   1.91485
   A99        1.90368  -0.00121   0.00007   0.00299   0.00297   1.90665
   A100       1.93437   0.00074  -0.00003   0.00307   0.00305   1.93742
   A101       1.91518   0.00115  -0.00007   0.00982   0.00982   1.92500
   A102       1.89011   0.00135   0.00001   0.00786   0.00785   1.89796
   A103       1.91521  -0.00022  -0.00007  -0.01066  -0.01075   1.90447
   A104       1.90507  -0.00181   0.00009  -0.01329  -0.01323   1.89185
   A105       1.83929   0.00146  -0.00005   0.01213   0.01200   1.85130
   A106       1.95755   0.00051   0.00001   0.00760   0.00751   1.96506
   A107       1.89627  -0.00119   0.00007  -0.01420  -0.01412   1.88215
   A108       1.96419  -0.00049   0.00002   0.00092   0.00087   1.96506
   A109       1.90495   0.00010  -0.00007   0.00244   0.00241   1.90736
   A110       1.89965  -0.00040   0.00002  -0.00897  -0.00893   1.89072
   A111       1.97162   0.00099   0.00002   0.00486   0.00462   1.97624
   A112       1.90287   0.00069  -0.00001   0.01690   0.01659   1.91947
   A113       1.89029  -0.00213   0.00019  -0.02525  -0.02512   1.86517
   A114       1.91025   0.00133  -0.00014   0.01797   0.01761   1.92786
   A115       1.90200  -0.00051  -0.00000  -0.01056  -0.01062   1.89138
   A116       1.88483  -0.00047  -0.00006  -0.00489  -0.00481   1.88003
   A117       1.88776   0.00095  -0.00003   0.00397   0.00402   1.89178
   A118       1.92047  -0.00117   0.00007  -0.00345  -0.00339   1.91707
   A119       1.87787   0.00234  -0.00014   0.03155   0.03147   1.90935
   A120       2.03492   0.00022   0.00005   0.00353   0.00345   2.03837
   A121       1.86188  -0.00197   0.00012  -0.02207  -0.02205   1.83983
   A122       1.87450  -0.00018  -0.00009  -0.01116  -0.01132   1.86318
   A123       1.92561  -0.00072   0.00004  -0.00010  -0.00014   1.92546
   A124       1.71551   0.00139  -0.00001   0.01430   0.01431   1.72982
   A125       1.92551   0.00108  -0.00014   0.02007   0.01999   1.94550
   A126       2.05893   0.00079  -0.00001   0.00085   0.00074   2.05967
   A127       1.91023  -0.00158   0.00011  -0.02291  -0.02281   1.88742
   A128       1.91884  -0.00056  -0.00003  -0.00594  -0.00630   1.91254
   A129       1.88251  -0.00290   0.00046  -0.01918  -0.01868   1.86383
   A130       1.92411   0.00454  -0.00022   0.02646   0.02608   1.95020
   A131       1.92254   0.00288  -0.00020   0.01742   0.01703   1.93957
   A132       1.91038  -0.00195   0.00001  -0.01329  -0.01322   1.89716
   A133       1.91242  -0.00111  -0.00004  -0.00850  -0.00852   1.90391
   A134       1.91163  -0.00151  -0.00001  -0.00342  -0.00378   1.90785
   A135       1.87701  -0.00349   0.00055  -0.02217  -0.02156   1.85545
   A136       1.92551   0.00624  -0.00025   0.03608   0.03565   1.96115
   A137       1.91874   0.00313  -0.00014   0.01809   0.01772   1.93646
   A138       1.91662  -0.00180  -0.00010  -0.01101  -0.01101   1.90561
   A139       1.91578  -0.00122  -0.00008  -0.00960  -0.00966   1.90612
   A140       1.91000  -0.00286   0.00001  -0.01154  -0.01195   1.89804
   A141       1.88316  -0.00265   0.00045  -0.01721  -0.01671   1.86644
   A142       1.92824   0.00558  -0.00029   0.03213   0.03167   1.95991
   A143       1.92265   0.00322  -0.00019   0.01880   0.01841   1.94106
   A144       1.90974  -0.00209   0.00001  -0.01309  -0.01302   1.89672
   A145       1.91209  -0.00128  -0.00003  -0.00917  -0.00918   1.90291
   A146       1.90777  -0.00282   0.00005  -0.01188  -0.01220   1.89557
   A147       1.92183   0.00361  -0.00019   0.02108   0.02072   1.94255
   A148       1.92521   0.00445  -0.00025   0.02593   0.02552   1.95073
   A149       1.88382  -0.00291   0.00044  -0.01873  -0.01825   1.86557
   A150       1.90983  -0.00225   0.00002  -0.00835  -0.00868   1.90115
   A151       1.91218  -0.00137  -0.00001  -0.00975  -0.00972   1.90245
   A152       1.91076  -0.00158  -0.00000  -0.01058  -0.01052   1.90024
   A153       1.91501   0.00144  -0.00007   0.00829   0.00816   1.92317
   A154       1.90600   0.00087   0.00007   0.00361   0.00366   1.90966
   A155       1.91868   0.00277  -0.00014   0.01615   0.01594   1.93462
   A156       1.90966  -0.00141   0.00002  -0.00927  -0.00926   1.90040
   A157       1.90641  -0.00179   0.00008  -0.00785  -0.00788   1.89853
   A158       1.90802  -0.00191   0.00005  -0.01110  -0.01108   1.89694
    D1        2.57166  -0.00040   0.00005  -0.02574  -0.02571   2.54595
    D2        0.46652  -0.00239   0.00012  -0.04965  -0.04940   0.41712
    D3       -1.67773  -0.00068  -0.00002  -0.02442  -0.02456  -1.70229
    D4        0.94593   0.00113  -0.00012   0.01243   0.01233   0.95826
    D5       -1.18190  -0.00173   0.00006  -0.02584  -0.02592  -1.20782
    D6        3.05446  -0.00036   0.00003  -0.01521  -0.01507   3.03939
    D7       -2.93409   0.00009  -0.00005   0.00807   0.00799  -2.92610
    D8        0.26787   0.00015   0.00002   0.00389   0.00387   0.27174
    D9        1.68798   0.00068   0.00012   0.00304   0.00286   1.69085
   D10       -0.47746  -0.00037   0.00002  -0.01244  -0.01244  -0.48990
   D11       -2.53808  -0.00151   0.00016  -0.01425  -0.01394  -2.55201
   D12       -2.37813  -0.00076   0.00005  -0.02721  -0.02723  -2.40536
   D13        1.66416  -0.00091  -0.00004  -0.03216  -0.03215   1.63201
   D14       -0.37292  -0.00140   0.00011  -0.03490  -0.03476  -0.40768
   D15        1.08251   0.00131  -0.00014   0.01229   0.01245   1.09496
   D16       -1.02715  -0.00111   0.00012  -0.00780  -0.00799  -1.03513
   D17       -3.11403  -0.00001   0.00000   0.00137   0.00138  -3.11265
   D18       -3.07223  -0.00243   0.00003  -0.06398  -0.06392  -3.13616
   D19       -1.00131  -0.00074   0.00011  -0.05182  -0.05175  -1.05306
   D20        1.10244  -0.00218   0.00015  -0.06125  -0.06109   1.04135
   D21       -1.53417   0.00067  -0.00010  -0.00981  -0.00970  -1.54387
   D22        0.48743  -0.00398   0.00024  -0.06414  -0.06378   0.42365
   D23        2.49241  -0.00003  -0.00011  -0.03008  -0.03052   2.46189
   D24       -2.81857   0.00035  -0.00002   0.00257   0.00249  -2.81608
   D25        1.37460   0.00106  -0.00009   0.00860   0.00891   1.38352
   D26       -0.73344  -0.00142   0.00014  -0.01193  -0.01213  -0.74557
   D27        2.72835  -0.00012  -0.00004  -0.00349  -0.00360   2.72474
   D28       -1.41202   0.00055  -0.00004   0.01014   0.01014  -1.40189
   D29        0.68870  -0.00042   0.00004  -0.00579  -0.00572   0.68298
   D30       -3.11362  -0.00003   0.00000  -0.00352  -0.00355  -3.11717
   D31        1.08257   0.00089  -0.00011   0.00420   0.00443   1.08699
   D32       -1.02702  -0.00132   0.00014  -0.01417  -0.01433  -1.04135
   D33        0.91866   0.00025  -0.00002   0.00850   0.00850   0.92716
   D34        3.02216   0.00001  -0.00005   0.00999   0.00995   3.03211
   D35       -1.23821   0.00070  -0.00008   0.01110   0.01100  -1.22721
   D36        3.12801   0.00086  -0.00002   0.02566   0.02560  -3.12957
   D37        1.04302   0.00236  -0.00018   0.03808   0.03822   1.08124
   D38       -1.06862  -0.00058   0.00010   0.01383   0.01364  -1.05498
   D39       -0.70052  -0.00035   0.00003   0.00796   0.00793  -0.69258
   D40       -2.72100   0.00162  -0.00010   0.02706   0.02692  -2.69407
   D41        1.43212   0.00126  -0.00005   0.03430   0.03430   1.46642
   D42        2.76061  -0.00072   0.00005   0.01062   0.01065   2.77126
   D43        0.74013   0.00125  -0.00008   0.02972   0.02964   0.76977
   D44       -1.38994   0.00088  -0.00004   0.03696   0.03701  -1.35292
   D45       -0.35521   0.00240  -0.00010   0.03572   0.03547  -0.31974
   D46        1.72162   0.00193  -0.00003   0.03023   0.03023   1.75185
   D47       -2.38130   0.00211  -0.00005   0.03164   0.03170  -2.34960
   D48        2.45855   0.00219  -0.00010   0.03178   0.03150   2.49005
   D49       -1.74781   0.00171  -0.00004   0.02629   0.02626  -1.72155
   D50        0.43245   0.00189  -0.00006   0.02770   0.02774   0.46019
   D51        1.25470  -0.00162   0.00009  -0.02783  -0.02780   1.22690
   D52       -2.87006   0.00024   0.00005  -0.01325  -0.01338  -2.88345
   D53       -0.77651   0.00559  -0.00038   0.06224   0.06216  -0.71435
   D54       -1.56845  -0.00268   0.00008  -0.02952  -0.02953  -1.59798
   D55        0.58997  -0.00082   0.00004  -0.01494  -0.01512   0.57485
   D56        2.68352   0.00453  -0.00039   0.06055   0.06043   2.74395
   D57       -0.47224  -0.00109   0.00011  -0.02917  -0.02891  -0.50114
   D58       -2.48526  -0.00103   0.00004  -0.02715  -0.02690  -2.51216
   D59        1.58207  -0.00073   0.00008  -0.03220  -0.03196   1.55011
   D60        1.55137  -0.00174   0.00007  -0.03791  -0.03802   1.51334
   D61       -0.46166  -0.00168   0.00001  -0.03590  -0.03602  -0.49768
   D62       -2.67751  -0.00138   0.00005  -0.04094  -0.04108  -2.71859
   D63       -2.59332   0.00092  -0.00005   0.01933   0.01934  -2.57397
   D64        1.67684   0.00097  -0.00012   0.02135   0.02135   1.69819
   D65       -0.53900   0.00128  -0.00008   0.01630   0.01628  -0.52272
   D66        0.59161   0.00182  -0.00014   0.04046   0.04021   0.63181
   D67       -1.54694   0.00051  -0.00013   0.02244   0.02220  -1.52474
   D68        2.62534   0.00126  -0.00012   0.03150   0.03126   2.65660
   D69       -1.43543   0.00216  -0.00005   0.04611   0.04625  -1.38918
   D70        2.70921   0.00084  -0.00004   0.02809   0.02825   2.73745
   D71        0.59831   0.00159  -0.00003   0.03715   0.03730   0.63561
   D72        2.70897  -0.00059   0.00008  -0.01109  -0.01105   2.69793
   D73        0.57042  -0.00191   0.00009  -0.02911  -0.02905   0.54137
   D74       -1.54048  -0.00116   0.00010  -0.02005  -0.01999  -1.56047
   D75        2.78174   0.00198  -0.00011   0.04003   0.03976   2.82150
   D76        0.77063  -0.00016   0.00003   0.01215   0.01230   0.78293
   D77       -1.47275  -0.00019   0.00000  -0.00176  -0.00180  -1.47455
   D78       -1.47971   0.00152  -0.00007   0.03006   0.02992  -1.44979
   D79        2.79236  -0.00063   0.00007   0.00218   0.00247   2.79482
   D80        0.54899  -0.00065   0.00005  -0.01174  -0.01164   0.53735
   D81        0.63788   0.00167  -0.00013   0.03735   0.03709   0.67497
   D82       -1.37324  -0.00047   0.00000   0.00947   0.00964  -1.36360
   D83        2.66657  -0.00049  -0.00002  -0.00445  -0.00447   2.66210
   D84        3.01540   0.00085  -0.00001   0.00429   0.00438   3.01978
   D85        0.85376  -0.00066  -0.00005  -0.00632  -0.00613   0.84763
   D86       -1.23657  -0.00454   0.00033  -0.07450  -0.07453  -1.31110
   D87        0.91082   0.00034  -0.00004   0.00462   0.00467   0.91549
   D88       -1.25082  -0.00117  -0.00008  -0.00598  -0.00584  -1.25666
   D89        2.94203  -0.00505   0.00030  -0.07416  -0.07424   2.86779
   D90       -1.20364   0.00149  -0.00000   0.01248   0.01253  -1.19111
   D91        2.91790  -0.00001  -0.00004   0.00187   0.00202   2.91992
   D92        0.82758  -0.00390   0.00034  -0.06631  -0.06638   0.76120
   D93        2.91667  -0.00029  -0.00005  -0.00233  -0.00246   2.91422
   D94       -1.28713   0.00106  -0.00001   0.01108   0.01100  -1.27613
   D95        0.81816   0.00002   0.00004   0.00289   0.00288   0.82104
   D96       -1.26132   0.00092  -0.00010   0.00215   0.00211  -1.25921
   D97        0.81806   0.00227  -0.00005   0.01557   0.01557   0.83363
   D98        2.92335   0.00123  -0.00001   0.00738   0.00744   2.93080
   D99        0.86728  -0.00046  -0.00005  -0.01027  -0.01036   0.85692
   D100       2.94666   0.00089  -0.00001   0.00315   0.00310   2.94976
   D101      -1.23123  -0.00014   0.00003  -0.00504  -0.00502  -1.23626
   D102       1.11035   0.00129  -0.00011   0.01803   0.01788   1.12823
   D103      -2.99868   0.00068  -0.00000   0.01934   0.01926  -2.97942
   D104      -0.90534  -0.00089   0.00001  -0.00933  -0.00929  -0.91463
   D105      -1.02076  -0.00026  -0.00005   0.00613   0.00601  -1.01475
   D106       1.15339  -0.00088   0.00006   0.00743   0.00739   1.16078
   D107      -3.03645  -0.00245   0.00007  -0.02123  -0.02116  -3.05761
   D108      -3.05491   0.00178  -0.00010   0.02514   0.02501  -3.02990
   D109      -0.88076   0.00116   0.00001   0.02644   0.02639  -0.85437
   D110       1.21259  -0.00040   0.00002  -0.00223  -0.00216   1.21042
   D111      -1.12264  -0.00112   0.00007  -0.00929  -0.00928  -1.13193
   D112       3.06752  -0.00080   0.00005  -0.00520  -0.00518   3.06234
   D113       0.97425  -0.00068   0.00003  -0.00368  -0.00367   0.97058
   D114       1.00524   0.00073   0.00006   0.01797   0.01804   1.02328
   D115      -1.08779   0.00105   0.00004   0.02206   0.02215  -1.06564
   D116       3.10213   0.00116   0.00002   0.02357   0.02366   3.12579
   D117       3.04377   0.00038  -0.00011   0.01208   0.01194   3.05571
   D118       0.95074   0.00070  -0.00013   0.01617   0.01605   0.96679
   D119      -1.14252   0.00081  -0.00014   0.01769   0.01756  -1.12496
   D120       3.02171   0.00129   0.00004   0.00956   0.00958   3.03129
   D121      -1.19830   0.00171  -0.00004   0.02077   0.02075  -1.17755
   D122       0.97145  -0.00056   0.00005  -0.01001  -0.00995   0.96150
   D123      -1.15856   0.00068   0.00001   0.00791   0.00793  -1.15064
   D124       0.90461   0.00109  -0.00006   0.01912   0.01910   0.92371
   D125       3.07437  -0.00118   0.00002  -0.01166  -0.01160   3.06276
   D126       0.83585  -0.00046   0.00003  -0.00389  -0.00383   0.83202
   D127       2.89903  -0.00005  -0.00005   0.00732   0.00734   2.90637
   D128      -1.21440  -0.00232   0.00004  -0.02346  -0.02336  -1.23776
   D129      -0.88910   0.00102  -0.00004   0.00709   0.00708  -0.88202
   D130      -3.05356  -0.00033  -0.00004  -0.00164  -0.00161  -3.05517
   D131       1.22371  -0.00072   0.00004  -0.00850  -0.00854   1.21517
   D132      -3.04742   0.00111  -0.00008   0.00726   0.00723  -3.04019
   D133       1.07131  -0.00024  -0.00008  -0.00147  -0.00146   1.06985
   D134      -0.93461  -0.00063   0.00001  -0.00833  -0.00839  -0.94299
   D135       1.23846   0.00122  -0.00004   0.01136   0.01130   1.24976
   D136      -0.92600  -0.00014  -0.00004   0.00263   0.00261  -0.92339
   D137      -2.93192  -0.00052   0.00004  -0.00422  -0.00432  -2.93623
   D138       1.57824   0.00010  -0.00005  -0.00047  -0.00050   1.57774
   D139      -0.53034   0.00021  -0.00004   0.00526   0.00523  -0.52511
   D140      -2.64726  -0.00141  -0.00004  -0.01222  -0.01227  -2.65953
   D141      -1.50102   0.00023   0.00001  -0.00456  -0.00454  -1.50556
   D142       2.67358   0.00034   0.00002   0.00118   0.00119   2.67477
   D143       0.55666  -0.00129   0.00003  -0.01630  -0.01631   0.54035
   D144       1.11332   0.00124  -0.00003   0.02629   0.02636   1.13968
   D145      -0.99423   0.00093  -0.00006   0.01682   0.01676  -0.97746
   D146      -3.06615   0.00022   0.00007   0.01355   0.01366  -3.05249
   D147      -3.08241   0.00068  -0.00008   0.01534   0.01530  -3.06711
   D148       1.09323   0.00037  -0.00011   0.00587   0.00570   1.09893
   D149      -0.97869  -0.00033   0.00002   0.00260   0.00259  -0.97610
   D150      -0.98538   0.00110  -0.00004   0.01320   0.01321  -0.97217
   D151      -3.09293   0.00079  -0.00007   0.00372   0.00361  -3.08932
   D152       1.11833   0.00008   0.00006   0.00046   0.00050   1.11884
   D153       0.97158  -0.00228   0.00014  -0.04298  -0.04282   0.92877
   D154      -1.18584  -0.00275   0.00008  -0.04819  -0.04807  -1.23390
   D155       3.01077  -0.00022  -0.00004  -0.01357  -0.01359   2.99718
   D156      -1.10951  -0.00001   0.00008  -0.01444  -0.01442  -1.12393
   D157       3.01625  -0.00048   0.00002  -0.01965  -0.01967   2.99659
   D158       0.92968   0.00206  -0.00010   0.01497   0.01481   0.94448
   D159       3.07301  -0.00122   0.00010  -0.02148  -0.02140   3.05161
   D160       0.91559  -0.00169   0.00005  -0.02668  -0.02665   0.88894
   D161      -1.17099   0.00085  -0.00008   0.00793   0.00783  -1.16316
   D162      -0.88147   0.00035   0.00004   0.00278   0.00269  -0.87878
   D163       1.08862   0.00083  -0.00002   0.00782   0.00753   1.09615
   D164      -2.95884   0.00084  -0.00008   0.01269   0.01242  -2.94641
   D165      -2.94681  -0.00119   0.00009  -0.01450  -0.01440  -2.96121
   D166      -0.97671  -0.00072   0.00003  -0.00946  -0.00956  -0.98628
   D167       1.25901  -0.00071  -0.00003  -0.00459  -0.00467   1.25434
   D168       1.20401  -0.00125   0.00017  -0.01966  -0.01943   1.18458
   D169      -3.10908  -0.00078   0.00011  -0.01462  -0.01459  -3.12367
   D170      -0.87336  -0.00076   0.00005  -0.00975  -0.00969  -0.88305
   D171       1.28086  -0.00323   0.00019  -0.06072  -0.06062   1.22024
   D172      -0.75395  -0.00121   0.00006  -0.03682  -0.03655  -0.79050
   D173      -2.83534  -0.00158   0.00014  -0.02275  -0.02276  -2.85810
   D174      -2.97643  -0.00209   0.00010  -0.04691  -0.04680  -3.02324
   D175       1.27194  -0.00007  -0.00003  -0.02301  -0.02274   1.24921
   D176      -0.80944  -0.00044   0.00005  -0.00893  -0.00895  -0.81839
   D177      -0.81542  -0.00048  -0.00001  -0.02573  -0.02569  -0.84110
   D178      -2.85022   0.00154  -0.00013  -0.00183  -0.00162  -2.85185
   D179       1.35158   0.00117  -0.00006   0.01224   0.01217   1.36375
   D180       1.60519  -0.00063  -0.00012  -0.00703  -0.00714   1.59805
   D181      -2.72727   0.00112  -0.00010   0.01182   0.01167  -2.71560
   D182      -0.51670  -0.00048  -0.00005  -0.01701  -0.01704  -0.53374
   D183      -0.39255  -0.00068   0.00003  -0.00704  -0.00698  -0.39953
   D184       1.55817   0.00107   0.00005   0.01181   0.01183   1.57000
   D185      -2.51445  -0.00053   0.00010  -0.01702  -0.01688  -2.53133
   D186      -2.61620  -0.00186   0.00001  -0.02008  -0.02009  -2.63629
   D187      -0.66548  -0.00012   0.00002  -0.00123  -0.00128  -0.66676
   D188       1.54509  -0.00171   0.00008  -0.03007  -0.02999   1.51510
   D189      -0.44150   0.00048  -0.00005   0.00807   0.00816  -0.43335
   D190       1.66525  -0.00055  -0.00005  -0.00608  -0.00608   1.65917
   D191      -2.52816  -0.00006  -0.00007  -0.00514  -0.00524  -2.53339
   D192      -2.44859  -0.00012   0.00002  -0.00127  -0.00135  -2.44994
   D193      -0.34183  -0.00115   0.00002  -0.01543  -0.01559  -0.35742
   D194       1.74794  -0.00065  -0.00000  -0.01449  -0.01475   1.73320
   D195       1.92274   0.00108   0.00003   0.02167   0.02182   1.94456
   D196      -2.25369   0.00005   0.00003   0.00751   0.00759  -2.24610
   D197      -0.16391   0.00054   0.00000   0.00846   0.00843  -0.15548
   D198       2.99350   0.00133   0.00005   0.02198   0.02193   3.01542
   D199       0.92786   0.00090   0.00000   0.01197   0.01190   0.93976
   D200      -1.27855   0.00299  -0.00012   0.04909   0.04887  -1.22968
   D201      -1.25975  -0.00111   0.00014  -0.01447  -0.01439  -1.27414
   D202       2.95780  -0.00153   0.00009  -0.02448  -0.02442   2.93338
   D203       0.75139   0.00056  -0.00003   0.01265   0.01255   0.76394
   D204       0.65908  -0.00062   0.00002  -0.00560  -0.00552   0.65357
   D205      -1.40655  -0.00105  -0.00003  -0.01562  -0.01554  -1.42209
   D206       2.67022   0.00104  -0.00015   0.02151   0.02143   2.69165
   D207      -0.98508   0.00104  -0.00007   0.00415   0.00408  -0.98100
   D208       1.12575   0.00214  -0.00009   0.02836   0.02819   1.15394
   D209      -3.09817  -0.00001  -0.00002   0.00270   0.00275  -3.09541
   D210       1.08132  -0.00030  -0.00002  -0.00594  -0.00591   1.07541
   D211      -3.09103   0.00080  -0.00004   0.01828   0.01820  -3.07283
   D212      -1.03177  -0.00135   0.00003  -0.00739  -0.00724  -1.03901
   D213      -3.07133   0.00174  -0.00007   0.01783   0.01775  -3.05358
   D214      -0.96050   0.00285  -0.00009   0.04205   0.04186  -0.91864
   D215       1.09877   0.00070  -0.00001   0.01638   0.01642   1.11519
   D216       1.05165  -0.00020   0.00007  -0.00195  -0.00187   1.04977
   D217      -1.05506  -0.00119   0.00006  -0.01214  -0.01212  -1.06719
   D218      -3.13304   0.00033  -0.00002   0.00543   0.00540  -3.12764
   D219      -0.99682   0.00005   0.00005   0.00387   0.00392  -0.99290
   D220      -3.10353  -0.00093   0.00004  -0.00632  -0.00633  -3.10986
   D221       1.10168   0.00059  -0.00004   0.01125   0.01120   1.11287
   D222      -3.10822   0.00002   0.00008  -0.00385  -0.00379  -3.11201
   D223       1.06825  -0.00097   0.00007  -0.01403  -0.01404   1.05421
   D224      -1.00973   0.00055  -0.00001   0.00353   0.00349  -1.00624
   D225      -1.09374  -0.00173   0.00014  -0.02583  -0.02576  -1.11950
   D226       1.02993   0.00078   0.00004   0.01196   0.01206   1.04199
   D227       3.08758   0.00067  -0.00011   0.01027   0.01010   3.09768
   D228       0.94448  -0.00221   0.00015  -0.03458  -0.03447   0.91001
   D229       3.06815   0.00030   0.00005   0.00320   0.00335   3.07150
   D230      -1.15738   0.00019  -0.00010   0.00152   0.00139  -1.15599
   D231       3.09326  -0.00122   0.00010  -0.02535  -0.02530   3.06796
   D232      -1.06625   0.00129  -0.00000   0.01243   0.01252  -1.05373
   D233       0.99140   0.00118  -0.00016   0.01075   0.01056   1.00196
   D234       2.36596   0.00098   0.00009   0.02204   0.02207   2.38803
   D235      -1.82969   0.00078   0.00017   0.03245   0.03255  -1.79715
   D236       0.25468   0.00026   0.00014   0.01655   0.01659   0.27127
   D237       0.14785  -0.00151   0.00002  -0.01367  -0.01367   0.13418
   D238       2.23538  -0.00170   0.00010  -0.00326  -0.00319   2.23219
   D239      -1.96343  -0.00223   0.00008  -0.01915  -0.01915  -1.98258
   D240      -1.91739   0.00250  -0.00017   0.04086   0.04097  -1.87643
   D241       0.17014   0.00231  -0.00009   0.05127   0.05144   0.22158
   D242       2.25451   0.00178  -0.00011   0.03538   0.03549   2.29000
   D243      -0.40758  -0.00016  -0.00004  -0.00619  -0.00626  -0.41384
   D244      -2.46974  -0.00016   0.00001  -0.00946  -0.00940  -2.47914
   D245       1.66521   0.00021  -0.00003  -0.00530  -0.00537   1.65984
   D246      -2.50117  -0.00222   0.00005  -0.03553  -0.03549  -2.53665
   D247       1.71986  -0.00223   0.00010  -0.03880  -0.03863   1.68123
   D248      -0.42837  -0.00186   0.00006  -0.03464  -0.03460  -0.46297
   D249       1.67798   0.00022   0.00000  -0.00587  -0.00591   1.67206
   D250      -0.38418   0.00021   0.00006  -0.00914  -0.00905  -0.39324
   D251      -2.53242   0.00058   0.00002  -0.00499  -0.00502  -2.53744
   D252      -1.73526   0.00028   0.00003   0.01163   0.01158  -1.72368
   D253       0.33523   0.00217  -0.00002   0.03312   0.03301   0.36824
   D254       2.44916   0.00171  -0.00009   0.03061   0.03046   2.47962
   D255       2.58910  -0.00054   0.00005   0.00127   0.00126   2.59036
   D256      -1.62360   0.00136  -0.00000   0.02277   0.02269  -1.60091
   D257       0.49034   0.00090  -0.00007   0.02025   0.02014   0.51048
   D258       0.43720  -0.00126   0.00007  -0.01024  -0.01006   0.42714
   D259       2.50769   0.00063   0.00002   0.01126   0.01137   2.51905
   D260      -1.66156   0.00017  -0.00005   0.00874   0.00882  -1.65274
         Item               Value     Threshold  Converged?
 Maximum Force            0.026763     0.000450     NO 
 RMS     Force            0.003090     0.000300     NO 
 Maximum Displacement     0.273879     0.001800     NO 
 RMS     Displacement     0.055460     0.001200     NO 
 Predicted change in Energy=-1.195152D-02
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C25H39NO9
 Framework group  C1[X(C25H39NO9)]
 Deg. of freedom   216
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -0.324555   -2.559764    1.362659
      2          1           0       -0.962003   -3.130564    0.866371
      3          8           0        5.274707   -1.032978   -0.938925
      4          1           0        5.369088   -0.907078    0.037420
      5          8           0        2.208981    0.555594    1.662306
      6          8           0        0.790284    3.448657   -0.055517
      7          8           0       -1.728407   -2.510170   -0.893424
      8          1           0       -0.921999   -2.615781   -1.457829
      9          8           0        0.926494   -2.454706   -1.321946
     10          8           0       -4.716444    0.150008    1.153188
     11          8           0       -3.851633   -0.422925   -1.897293
     12          8           0        4.214681   -0.311025    1.528244
     13          7           0       -0.042379   -0.253962    1.532269
     14          6           0       -2.802125   -1.123696    0.644212
     15          1           0       -3.591578   -1.672511    0.122370
     16          1           0       -2.640507   -1.625178    1.607658
     17          6           0        0.789500    1.052809   -0.336683
     18          6           0       -0.369040   -0.373827    2.952790
     19          1           0       -1.293352   -0.954865    3.054805
     20          1           0       -0.593095    0.646395    3.304721
     21          6           0       -2.804405    0.456183   -1.598780
     22          1           0       -2.691839    1.170008   -2.436714
     23          6           0        3.205845    0.041544    0.954065
     24          6           0        2.958873    2.509931   -0.487476
     25          1           0        3.160707    2.563864    0.591904
     26          1           0        3.331301    3.441956   -0.939293
     27          6           0       -0.230138   -1.382410    0.609457
     28          6           0       -1.541179   -1.260075   -0.231263
     29          6           0       -0.662037    1.138293   -0.908967
     30          1           0       -0.528952    1.641776   -1.877142
     31          6           0        0.806134    0.801092    1.171338
     32          1           0        0.541507    1.706808    1.728176
     33          6           0        3.066315   -0.014199   -0.565500
     34          6           0        1.039961   -1.494009   -0.277946
     35          1           0        1.795464   -1.873005    0.425226
     36          6           0       -1.718093    1.985469   -0.125615
     37          1           0       -1.473712    2.078519    0.938548
     38          1           0       -1.777616    3.000479   -0.537239
     39          6           0        3.650173    1.303048   -1.109670
     40          1           0        4.730135    1.326021   -0.907114
     41          1           0        3.517605    1.308552   -2.204410
     42          6           0       -3.056523    1.238041   -0.308339
     43          1           0       -3.896270    1.935722   -0.430720
     44          6           0        1.561533   -0.164241   -0.900679
     45          1           0        1.439597   -0.220860   -1.991770
     46          6           0       -3.334250    0.291465    0.881919
     47          1           0       -2.855040    0.714627    1.780822
     48          6           0        3.898082   -1.182854   -1.141441
     49          1           0        3.557472   -2.143173   -0.719331
     50          1           0        3.737573   -1.219549   -2.229352
     51          6           0        1.464429    2.399016   -0.727420
     52          1           0        1.308525    2.500446   -1.815246
     53          6           0       -1.416638   -0.152985   -1.292903
     54          1           0       -0.962730   -0.591071   -2.192329
     55          6           0       -3.731271   -1.062240   -3.145340
     56          1           0       -4.615199   -1.707214   -3.258530
     57          1           0       -2.825696   -1.690830   -3.196924
     58          1           0       -3.712852   -0.325609   -3.970657
     59          6           0        1.302939   -3.792049   -1.017967
     60          1           0        1.475570   -4.291089   -1.982514
     61          1           0        0.518064   -4.333304   -0.465643
     62          1           0        2.232916   -3.814998   -0.425984
     63          6           0       -5.265129    1.211499    1.895569
     64          1           0       -6.326570    0.972597    2.060185
     65          1           0       -5.198379    2.176451    1.359979
     66          1           0       -4.762813    1.316244    2.875586
     67          6           0        0.553312    4.593571   -0.839112
     68          1           0       -0.108638    4.364690   -1.694877
     69          1           0        1.493853    5.031161   -1.220400
     70          1           0        0.056732    5.328750   -0.188787
     71          6           0        0.714106   -0.987939    3.847355
     72          1           0        0.888617   -2.036718    3.566523
     73          1           0        0.385596   -0.950051    4.899416
     74          1           0        1.660047   -0.434004    3.753272
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.1885717           0.1072089           0.0967821
 Standard basis: def2SVPP (5D, 7F)
 There are   603 symmetry adapted cartesian basis functions of A   symmetry.
 There are   568 symmetry adapted basis functions of A   symmetry.
   568 basis functions,  1031 primitive gaussians,   603 cartesian basis functions
   134 alpha electrons      134 beta electrons
       nuclear repulsion energy      4761.5809094130 Hartrees.
 NAtoms=   74 NActive=   74 NUniq=   74 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Nuclear repulsion after empirical dispersion term =     4761.4841926809 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : C-PCM.
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : On-the-fly selection.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   74.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Chloroform, Eps=   4.711300 Eps(inf)=   2.090627
 ------------------------------------------------------------------------------
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   41616 NPrTT=  166748 LenC2=   38192 LenP2D=  100220.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   568 RedAO= T EigKep=  3.10D-04  NBF=   568
 NBsUse=   568 1.00D-06 EigRej= -1.00D+00 NBFU=   568
 Initial guess from the checkpoint file:  "checkpoint.chk"
 B after Tr=     0.000000   -0.000000   -0.000000
         Rot=    0.999964    0.007845   -0.003170    0.000273 Ang=   0.97 deg.
 ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor= 4639 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor= 4639 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Inv3:  Mode=1 IEnd=    41626875.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.44D-15 for   3725.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.44D-15 for   3705    902.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.44D-15 for   3725.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.44D-15 for   3674   2541.
 Error on total polarization charges =  0.00892
 SCF Done:  E(RwB97XD) =  -1706.07563286     A.U. after   11 cycles
            NFock= 11  Conv=0.95D-08     -V/T= 2.0095
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   41616 NPrTT=  166748 LenC2=   38192 LenP2D=  100220.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8           0.003838916    0.002941846   -0.012510834
      2        1          -0.004783824   -0.001923574    0.010818048
      3        8          -0.002512536    0.009743095    0.011169866
      4        1           0.000348577   -0.008314097   -0.008138502
      5        8           0.003274956   -0.002769195   -0.001078193
      6        8           0.001016818   -0.003132267   -0.004716922
      7        8          -0.011561085   -0.009115813   -0.001483380
      8        1           0.006447412    0.009701160   -0.000391211
      9        8          -0.001112409    0.004309688    0.002176380
     10        8           0.001052233   -0.000892449    0.005590342
     11        8          -0.002790847   -0.004706430   -0.001818662
     12        8          -0.001582076   -0.000626563   -0.000301080
     13        7           0.000668425    0.002013194   -0.003321156
     14        6          -0.002259987   -0.001039523    0.006462301
     15        1           0.000874864   -0.001150652   -0.000849387
     16        1           0.000071646    0.001706006   -0.000298044
     17        6           0.000598316   -0.000076879   -0.002155612
     18        6          -0.002872893   -0.000763713   -0.001535735
     19        1           0.001128764    0.000645586   -0.000697497
     20        1           0.001585797    0.000107103    0.000621800
     21        6           0.001561382    0.004651450   -0.003110230
     22        1           0.000642749   -0.002638826    0.000201298
     23        6           0.001151924    0.001749592   -0.000078581
     24        6          -0.003409314    0.000532098   -0.006060896
     25        1           0.000236802   -0.000456487    0.002252050
     26        1           0.000489556   -0.000814935    0.000595053
     27        6           0.000442392    0.001396098    0.005060229
     28        6           0.004699291   -0.000000886   -0.001279412
     29        6           0.000181573    0.003031268    0.002465551
     30        1          -0.000219349   -0.001484373   -0.001011124
     31        6          -0.000441609   -0.001870374   -0.000869415
     32        1          -0.001481028    0.000524007    0.001864114
     33        6           0.001185986   -0.000563200   -0.002732154
     34        6          -0.001565926   -0.007521634   -0.004486508
     35        1          -0.001085082    0.002459994    0.002224180
     36        6          -0.003041504    0.001182819   -0.004546949
     37        1          -0.000229835   -0.000076344    0.002405921
     38        1           0.000325661   -0.000912264    0.001026940
     39        6           0.002321145    0.001521268    0.004975525
     40        1          -0.000552555   -0.000565418   -0.000945803
     41        1           0.000105963   -0.001176863   -0.001105870
     42        6          -0.003127287   -0.003112870    0.002052835
     43        1           0.001053283    0.001476890    0.000556339
     44        6          -0.000914848    0.001925390    0.002454523
     45        1           0.000098904   -0.000703346   -0.001406527
     46        6           0.002009070    0.002184446   -0.005224682
     47        1          -0.000850918   -0.000377220    0.002958182
     48        6          -0.000742826   -0.000995574    0.000986858
     49        1           0.000432087    0.001425382   -0.001037828
     50        1           0.001784257   -0.000093069   -0.001692735
     51        6           0.003816704    0.003044562    0.007590205
     52        1           0.001031442   -0.001282040   -0.001826812
     53        6           0.003642563   -0.001262498    0.000876659
     54        1          -0.001935431   -0.000305736   -0.000861543
     55        6           0.001452721    0.004752051    0.005367084
     56        1           0.000282260   -0.000379310   -0.000878036
     57        1          -0.001098421   -0.000008316   -0.000521492
     58        1           0.000308962   -0.001715090   -0.000263549
     59        6           0.004947011   -0.004189829    0.001637213
     60        1          -0.000407864    0.000100015   -0.000349410
     61        1           0.000657276    0.000909967    0.000282234
     62        1          -0.000693253    0.000130771    0.000584741
     63        6          -0.004098407   -0.000257457   -0.007985169
     64        1           0.000813841    0.000235959    0.000542704
     65        1           0.000983670   -0.001037051    0.000991279
     66        1          -0.000463743    0.000567482    0.001813124
     67        6          -0.004668572    0.006174615    0.000899578
     68        1           0.000995838   -0.000692558   -0.001140285
     69        1          -0.000122130   -0.001456154    0.000358545
     70        1           0.000647217   -0.000566533    0.000302988
     71        6           0.003187348   -0.002154052   -0.001070190
     72        1          -0.001132067    0.000219003   -0.000706575
     73        1          -0.000274475    0.001130917   -0.000056106
     74        1          -0.000363499    0.000687743    0.000379408
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.012510834 RMS     0.003091226

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.011941311 RMS     0.001459339
 Search for a local minimum.
 Step number   5 out of a maximum of  444
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- RFO/linear search
 Update second derivatives using D2CorX and points    4    5
 DE= -1.04D-02 DEPred=-1.20D-02 R= 8.67D-01
 TightC=F SS=  1.41D+00  RLast= 4.56D-01 DXNew= 8.4853D-01 1.3673D+00
 Trust test= 8.67D-01 RLast= 4.56D-01 DXMaxT set to 8.49D-01
 ITU=  1  0  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00230   0.00390   0.00468   0.00488   0.00635
     Eigenvalues ---    0.00668   0.00725   0.00742   0.00833   0.01084
     Eigenvalues ---    0.01187   0.01195   0.01221   0.01248   0.01255
     Eigenvalues ---    0.01280   0.01290   0.01298   0.01386   0.01417
     Eigenvalues ---    0.01440   0.01453   0.01497   0.01516   0.01523
     Eigenvalues ---    0.01923   0.02212   0.02423   0.02629   0.02901
     Eigenvalues ---    0.03025   0.03286   0.03655   0.03752   0.03809
     Eigenvalues ---    0.03881   0.03958   0.04002   0.04083   0.04191
     Eigenvalues ---    0.04288   0.04354   0.04524   0.04582   0.04651
     Eigenvalues ---    0.04725   0.04758   0.04842   0.04916   0.04999
     Eigenvalues ---    0.05040   0.05158   0.05287   0.05293   0.05377
     Eigenvalues ---    0.05394   0.05433   0.05569   0.05678   0.05709
     Eigenvalues ---    0.05756   0.05779   0.05806   0.05816   0.06057
     Eigenvalues ---    0.06444   0.06643   0.06941   0.07056   0.07094
     Eigenvalues ---    0.07205   0.07208   0.07502   0.07613   0.07707
     Eigenvalues ---    0.07775   0.07810   0.08050   0.08124   0.08543
     Eigenvalues ---    0.08767   0.08962   0.09239   0.09604   0.09921
     Eigenvalues ---    0.09939   0.09980   0.09994   0.10038   0.10083
     Eigenvalues ---    0.10228   0.10467   0.10509   0.10520   0.10554
     Eigenvalues ---    0.10577   0.10759   0.11299   0.11728   0.11839
     Eigenvalues ---    0.12870   0.13224   0.13975   0.14012   0.14598
     Eigenvalues ---    0.14825   0.15349   0.15592   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16011   0.17000
     Eigenvalues ---    0.17361   0.17855   0.18220   0.18949   0.20619
     Eigenvalues ---    0.21805   0.21996   0.22062   0.22114   0.23487
     Eigenvalues ---    0.23744   0.24447   0.24711   0.24984   0.25000
     Eigenvalues ---    0.25001   0.25091   0.25157   0.25382   0.25613
     Eigenvalues ---    0.25827   0.25977   0.26300   0.26454   0.26851
     Eigenvalues ---    0.27127   0.27790   0.27829   0.27970   0.28190
     Eigenvalues ---    0.28259   0.28359   0.28917   0.29242   0.29709
     Eigenvalues ---    0.30146   0.32563   0.35441   0.38637   0.39267
     Eigenvalues ---    0.40143   0.40371   0.40647   0.40980   0.41542
     Eigenvalues ---    0.42073   0.42367   0.42485   0.42692   0.42960
     Eigenvalues ---    0.43978   0.51301   0.51370   0.51378   0.51382
     Eigenvalues ---    0.51387   0.51390   0.51393   0.51397   0.51777
     Eigenvalues ---    0.53309   0.53356   0.53364   0.53371   0.53374
     Eigenvalues ---    0.53376   0.53376   0.53380   0.53386   0.53388
     Eigenvalues ---    0.53394   0.53418   0.54226   0.55392   0.55432
     Eigenvalues ---    0.55444   0.55455   0.55458   0.55465   0.55478
     Eigenvalues ---    0.55490   0.55500   0.55509   0.55515   0.55518
     Eigenvalues ---    0.55531   0.55556   0.82354   0.96909   1.00951
     Eigenvalues ---    1.00977
 RFO step:  Lambda=-5.24896977D-03 EMin= 2.30135966D-03
 Quartic linear search produced a step of  0.05155.
 Iteration  1 RMS(Cart)=  0.04915341 RMS(Int)=  0.00065833
 Iteration  2 RMS(Cart)=  0.00109710 RMS(Int)=  0.00007072
 Iteration  3 RMS(Cart)=  0.00000057 RMS(Int)=  0.00007072
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.86926  -0.01194  -0.00149  -0.02009  -0.02157   1.84768
    R2        2.64723   0.00174  -0.00041   0.00247   0.00206   2.64929
    R3        1.86883  -0.01139  -0.00144  -0.01933  -0.02077   1.84806
    R4        2.64465   0.00250  -0.00105   0.00198   0.00093   2.64558
    R5        2.50671  -0.00045  -0.00019  -0.00250  -0.00260   2.50412
    R6        2.84672  -0.00239  -0.00255  -0.02246  -0.02500   2.82172
    R7        2.67760  -0.00439  -0.00057  -0.01339  -0.01397   2.66363
    R8        2.65976  -0.00455  -0.00117  -0.01589  -0.01706   2.64270
    R9        1.87073  -0.01119  -0.00145  -0.01915  -0.02060   1.85014
   R10        2.69659   0.00316  -0.00054   0.00623   0.00569   2.70228
   R11        2.68963  -0.00491   0.00013  -0.01188  -0.01175   2.67788
   R12        2.68753  -0.00583  -0.00072  -0.01794  -0.01865   2.66888
   R13        2.67518  -0.00235  -0.00045  -0.00773  -0.00818   2.66701
   R14        2.65838  -0.00535  -0.00120  -0.01803  -0.01923   2.63914
   R15        2.64469  -0.00318  -0.00063  -0.01029  -0.01092   2.63377
   R16        2.65964  -0.00459  -0.00111  -0.01573  -0.01684   2.64280
   R17        2.29252   0.00131   0.00021   0.00236   0.00257   2.29509
   R18        2.76376  -0.00174  -0.00017  -0.00566  -0.00583   2.75792
   R19        2.77747  -0.00546   0.00050  -0.01641  -0.01590   2.76157
   R20        2.64790   0.00255   0.00028   0.00635   0.00673   2.65463
   R21        2.06729   0.00085  -0.00012   0.00011  -0.00001   2.06728
   R22        2.07512   0.00124  -0.00010   0.00090   0.00080   2.07592
   R23        2.91229  -0.00064   0.00013  -0.00167  -0.00145   2.91084
   R24        2.89217  -0.00131   0.00012  -0.00534  -0.00519   2.88699
   R25        2.95292  -0.00353   0.00062  -0.01108  -0.01047   2.94245
   R26        2.88935  -0.00056   0.00029   0.00149   0.00183   2.89118
   R27        2.92471  -0.00041   0.00062  -0.00407  -0.00359   2.92111
   R28        2.94001  -0.00127   0.00045  -0.00199  -0.00158   2.93844
   R29        2.07213   0.00133  -0.00017   0.00077   0.00060   2.07273
   R30        2.08291   0.00141   0.00009   0.00203   0.00212   2.08503
   R31        2.89726  -0.00176  -0.00020  -0.00688  -0.00708   2.89018
   R32        2.09099   0.00268   0.00039   0.00601   0.00640   2.09739
   R33        2.89079   0.00140  -0.00015   0.00515   0.00500   2.89579
   R34        2.92178  -0.00096  -0.00000  -0.00025  -0.00026   2.92152
   R35        2.88557  -0.00096  -0.00007  -0.00225  -0.00223   2.88333
   R36        2.07759   0.00129   0.00001   0.00149   0.00150   2.07909
   R37        2.08000   0.00107   0.00003   0.00111   0.00113   2.08113
   R38        2.87933  -0.00213  -0.00045  -0.00718  -0.00767   2.87166
   R39        2.86793   0.00058   0.00002   0.00517   0.00512   2.87305
   R40        2.95221  -0.00252   0.00126  -0.00426  -0.00299   2.94922
   R41        2.93552   0.00015   0.00073   0.00609   0.00682   2.94234
   R42        2.90811   0.00039   0.00020   0.00537   0.00563   2.91375
   R43        2.07747   0.00154   0.00018   0.00288   0.00306   2.08053
   R44        2.95584  -0.00356   0.00017  -0.01477  -0.01467   2.94117
   R45        2.91792  -0.00118  -0.00029   0.00334   0.00305   2.92097
   R46        2.07045   0.00083  -0.00006   0.00045   0.00039   2.07084
   R47        2.91052   0.00118  -0.00012   0.00314   0.00306   2.91357
   R48        2.92708  -0.00165   0.00028  -0.00625  -0.00593   2.92114
   R49        2.92102  -0.00053   0.00021  -0.00107  -0.00086   2.92016
   R50        2.07773   0.00256   0.00019   0.00498   0.00517   2.08291
   R51        2.94465  -0.00197   0.00060  -0.00928  -0.00884   2.93581
   R52        2.07080   0.00186  -0.00009   0.00216   0.00207   2.07288
   R53        2.07287   0.00124  -0.00006   0.00109   0.00104   2.07390
   R54        2.91743  -0.00151  -0.00010  -0.01036  -0.01048   2.90695
   R55        2.07687   0.00027  -0.00004  -0.00071  -0.00075   2.07612
   R56        2.08390   0.00157   0.00011   0.00243   0.00254   2.08644
   R57        2.07604   0.00106   0.00009   0.00152   0.00160   2.07764
   R58        2.92135   0.00014   0.00023   0.00091   0.00108   2.92243
   R59        2.07745   0.00149   0.00013   0.00259   0.00272   2.08017
   R60        2.08448   0.00293   0.00028   0.00605   0.00632   2.09080
   R61        2.08419   0.00158   0.00011   0.00241   0.00251   2.08671
   R62        2.07927   0.00178   0.00004   0.00254   0.00259   2.08185
   R63        2.08553   0.00239   0.00030   0.00507   0.00537   2.09090
   R64        2.07605   0.00156   0.00008   0.00249   0.00257   2.07862
   R65        2.07881   0.00050  -0.00018  -0.00098  -0.00116   2.07765
   R66        2.08543   0.00117  -0.00007   0.00069   0.00063   2.08606
   R67        2.09079   0.00167   0.00009   0.00228   0.00237   2.09315
   R68        2.07801   0.00033  -0.00019  -0.00136  -0.00156   2.07645
   R69        2.08217   0.00096  -0.00011   0.00017   0.00006   2.08224
   R70        2.08370   0.00090  -0.00010   0.00006  -0.00004   2.08366
   R71        2.07941   0.00053  -0.00017  -0.00089  -0.00105   2.07836
   R72        2.08936   0.00163   0.00004   0.00201   0.00206   2.09142
   R73        2.09046   0.00185   0.00008   0.00258   0.00265   2.09311
   R74        2.08975   0.00160   0.00007   0.00205   0.00212   2.09187
   R75        2.08854   0.00139   0.00002   0.00148   0.00151   2.09005
   R76        2.07870   0.00044  -0.00019  -0.00113  -0.00132   2.07738
   R77        2.07806   0.00125  -0.00014   0.00057   0.00043   2.07849
   R78        2.08401   0.00087  -0.00001   0.00038   0.00036   2.08437
   R79        2.07913  -0.00012  -0.00012  -0.00192  -0.00204   2.07709
    A1        1.83243   0.00183  -0.00364  -0.00338  -0.00702   1.82541
    A2        1.82386   0.00445  -0.00346   0.01392   0.01046   1.83432
    A3        2.20059   0.00085   0.00059   0.00455   0.00500   2.20559
    A4        2.00281   0.00135   0.00116   0.01026   0.01142   2.01423
    A5        1.82465   0.00604  -0.00357   0.02347   0.01990   1.84455
    A6        2.04523  -0.00011   0.00171   0.00677   0.00849   2.05372
    A7        1.98947   0.00167   0.00112   0.01144   0.01256   2.00203
    A8        1.99379   0.00068   0.00136   0.00842   0.00978   2.00357
    A9        2.11574  -0.00546   0.00090  -0.01555  -0.01490   2.10084
   A10        2.03438   0.00537  -0.00065   0.02596   0.02532   2.05970
   A11        2.08717   0.00008  -0.00027  -0.00210  -0.00250   2.08468
   A12        1.87091   0.00006  -0.00028  -0.00033  -0.00038   1.87053
   A13        1.84946  -0.00050  -0.00146  -0.01819  -0.01976   1.82970
   A14        1.86195   0.00018  -0.00118  -0.01560  -0.01690   1.84505
   A15        1.91514   0.00089   0.00126   0.01630   0.01727   1.93241
   A16        1.91471  -0.00028   0.00127   0.00979   0.01066   1.92537
   A17        2.04265  -0.00035   0.00022   0.00527   0.00541   2.04806
   A18        1.96095  -0.00037   0.00051  -0.00333  -0.00287   1.95808
   A19        1.95296   0.00076   0.00014   0.00362   0.00376   1.95672
   A20        1.83761  -0.00080   0.00017  -0.00383  -0.00362   1.83400
   A21        1.79726  -0.00020  -0.00074   0.00393   0.00323   1.80049
   A22        1.96648   0.00034  -0.00022  -0.00536  -0.00564   1.96085
   A23        1.95251   0.00034   0.00015   0.00524   0.00536   1.95787
   A24        1.89871  -0.00093   0.00048  -0.01181  -0.01134   1.88737
   A25        1.85424  -0.00001  -0.00124   0.00288   0.00149   1.85573
   A26        2.02835   0.00065   0.00064   0.00673   0.00730   2.03565
   A27        1.86441  -0.00037  -0.00050  -0.00832  -0.00881   1.85560
   A28        1.90603  -0.00008   0.00040  -0.00392  -0.00350   1.90254
   A29        1.90505   0.00066   0.00010   0.01339   0.01342   1.91847
   A30        1.89635  -0.00027  -0.00017  -0.00046  -0.00063   1.89572
   A31        1.95806   0.00102   0.00008   0.00726   0.00737   1.96543
   A32        2.05595   0.00009   0.00076   0.00366   0.00443   2.06038
   A33        1.90272   0.00016   0.00011   0.00015   0.00021   1.90293
   A34        1.88880   0.00017  -0.00041  -0.00622  -0.00662   1.88219
   A35        1.75424  -0.00120  -0.00041  -0.00503  -0.00548   1.74876
   A36        2.07700   0.00155  -0.00008   0.00462   0.00452   2.08151
   A37        2.06781  -0.00049  -0.00013  -0.00040  -0.00052   2.06729
   A38        2.13693  -0.00105   0.00022  -0.00469  -0.00449   2.13244
   A39        1.87481  -0.00045  -0.00090  -0.01371  -0.01464   1.86016
   A40        1.93529   0.00010   0.00063   0.00793   0.00850   1.94379
   A41        1.91727  -0.00012  -0.00008   0.00107   0.00084   1.91811
   A42        1.92791   0.00023   0.00024   0.00092   0.00125   1.92917
   A43        1.90728  -0.00040  -0.00052  -0.00792  -0.00841   1.89888
   A44        1.90109   0.00061   0.00061   0.01116   0.01163   1.91271
   A45        1.89263   0.00001   0.00074   0.00731   0.00806   1.90069
   A46        1.87402  -0.00009  -0.00120  -0.00691  -0.00807   1.86595
   A47        1.87746   0.00019  -0.00005  -0.00421  -0.00440   1.87306
   A48        1.96597  -0.00108   0.00124  -0.01304  -0.01189   1.95408
   A49        1.88534   0.00061  -0.00025   0.01110   0.01084   1.89618
   A50        1.96530   0.00039  -0.00046   0.00601   0.00565   1.97095
   A51        1.80676   0.00139   0.00012   0.01253   0.01232   1.81908
   A52        1.86630  -0.00094  -0.00041  -0.01609  -0.01638   1.84993
   A53        1.89729   0.00076  -0.00014   0.02653   0.02633   1.92363
   A54        1.96910  -0.00218   0.00066  -0.01772  -0.01705   1.95205
   A55        1.97627   0.00031  -0.00012  -0.00094  -0.00123   1.97503
   A56        1.93871   0.00074  -0.00014  -0.00209  -0.00238   1.93633
   A57        1.80816   0.00033  -0.00074  -0.00205  -0.00274   1.80542
   A58        2.06392  -0.00223   0.00130  -0.01662  -0.01531   2.04861
   A59        2.09356   0.00080   0.00002   0.01123   0.01123   2.10479
   A60        1.84911   0.00071   0.00100   0.01020   0.01119   1.86030
   A61        1.79587  -0.00062  -0.00125  -0.00893  -0.01017   1.78570
   A62        1.82091   0.00117  -0.00049   0.00686   0.00636   1.82727
   A63        1.93613   0.00067  -0.00002   0.00979   0.00983   1.94596
   A64        1.93736  -0.00040   0.00034  -0.00600  -0.00568   1.93168
   A65        1.76603  -0.00076  -0.00451  -0.02974  -0.03406   1.73198
   A66        1.95134  -0.00071   0.00043  -0.00171  -0.00133   1.95001
   A67        1.92332   0.00034   0.00141   0.00823   0.00942   1.93274
   A68        1.94179   0.00089   0.00209   0.01760   0.01941   1.96121
   A69        1.86058   0.00003  -0.00002   0.00143   0.00147   1.86205
   A70        1.88352  -0.00001  -0.00039  -0.00046  -0.00085   1.88267
   A71        1.92754  -0.00088  -0.00046  -0.01606  -0.01649   1.91104
   A72        1.95483  -0.00031  -0.00007  -0.00609  -0.00625   1.94859
   A73        1.88703   0.00088  -0.00029   0.01182   0.01150   1.89853
   A74        1.94862   0.00024   0.00116   0.00847   0.00963   1.95825
   A75        1.98486  -0.00154   0.00089  -0.01585  -0.01494   1.96993
   A76        1.86630   0.00141  -0.00007   0.02284   0.02243   1.88874
   A77        1.88553   0.00029   0.00101   0.00200   0.00295   1.88847
   A78        1.79388  -0.00124  -0.00266  -0.02420  -0.02676   1.76712
   A79        2.02713   0.00039  -0.00033   0.00285   0.00246   2.02960
   A80        1.89626   0.00087   0.00108   0.01532   0.01623   1.91249
   A81        1.96250  -0.00003   0.00119   0.00508   0.00628   1.96878
   A82        1.92824   0.00006  -0.00007  -0.00128  -0.00131   1.92693
   A83        1.83779  -0.00032   0.00020  -0.00128  -0.00120   1.83659
   A84        1.87333  -0.00061  -0.00117  -0.01346  -0.01464   1.85870
   A85        1.92771   0.00066  -0.00007   0.00738   0.00728   1.93500
   A86        1.93535   0.00027  -0.00003   0.00423   0.00426   1.93960
   A87        1.94032  -0.00012   0.00043   0.00405   0.00439   1.94471
   A88        1.93266   0.00037   0.00095   0.01245   0.01337   1.94603
   A89        1.92505   0.00037   0.00032   0.00021   0.00058   1.92563
   A90        1.90209  -0.00000  -0.00034  -0.00023  -0.00064   1.90145
   A91        1.88541  -0.00026  -0.00091  -0.00885  -0.00979   1.87562
   A92        1.87653  -0.00039  -0.00051  -0.00856  -0.00912   1.86741
   A93        1.77665   0.00044   0.00017   0.00273   0.00295   1.77960
   A94        1.93541  -0.00005  -0.00012   0.00518   0.00502   1.94043
   A95        1.94567   0.00028  -0.00040   0.00390   0.00350   1.94916
   A96        1.94809   0.00030   0.00046   0.00415   0.00459   1.95268
   A97        1.94020  -0.00055   0.00093  -0.00105  -0.00022   1.93999
   A98        1.91485  -0.00037  -0.00093  -0.01335  -0.01424   1.90061
   A99        1.90665   0.00022   0.00015   0.00212   0.00221   1.90887
   A100       1.93742  -0.00027   0.00016  -0.00268  -0.00263   1.93479
   A101       1.92500   0.00014   0.00051   0.00438   0.00493   1.92993
   A102       1.89796   0.00007   0.00040   0.00459   0.00509   1.90306
   A103       1.90447   0.00011  -0.00055  -0.00040  -0.00096   1.90351
   A104       1.89185  -0.00027  -0.00068  -0.00801  -0.00870   1.88314
   A105       1.85130  -0.00021   0.00062   0.00062   0.00121   1.85250
   A106       1.96506   0.00016   0.00039   0.00211   0.00249   1.96755
   A107       1.88215   0.00030  -0.00073   0.00051  -0.00022   1.88194
   A108       1.96506   0.00044   0.00004   0.00196   0.00203   1.96709
   A109       1.90736   0.00004   0.00012   0.00379   0.00391   1.91127
   A110       1.89072  -0.00071  -0.00046  -0.00867  -0.00915   1.88157
   A111       1.97624  -0.00033   0.00024   0.00103   0.00126   1.97750
   A112       1.91947   0.00028   0.00086   0.00347   0.00431   1.92378
   A113       1.86517   0.00160  -0.00129   0.01413   0.01283   1.87801
   A114       1.92786  -0.00044   0.00091  -0.00464  -0.00376   1.92409
   A115       1.89138  -0.00087  -0.00055  -0.00708  -0.00766   1.88372
   A116       1.88003  -0.00019  -0.00025  -0.00695  -0.00726   1.87277
   A117       1.89178  -0.00120   0.00021  -0.00668  -0.00640   1.88538
   A118       1.91707   0.00179  -0.00018   0.01189   0.01174   1.92881
   A119       1.90935   0.00003   0.00162   0.00868   0.01024   1.91958
   A120       2.03837  -0.00049   0.00018  -0.00017  -0.00017   2.03819
   A121       1.83983  -0.00001  -0.00114  -0.01007  -0.01120   1.82864
   A122       1.86318  -0.00016  -0.00058  -0.00363  -0.00423   1.85894
   A123       1.92546   0.00046  -0.00001   0.00145   0.00149   1.92696
   A124       1.72982  -0.00010   0.00074  -0.00052   0.00020   1.73001
   A125       1.94550   0.00057   0.00103   0.01693   0.01797   1.96346
   A126       2.05967  -0.00086   0.00004  -0.00393  -0.00394   2.05572
   A127       1.88742  -0.00032  -0.00118  -0.01145  -0.01267   1.87475
   A128       1.91254   0.00035  -0.00032   0.00056   0.00012   1.91266
   A129       1.86383   0.00116  -0.00096   0.00396   0.00298   1.86681
   A130       1.95020  -0.00006   0.00134   0.00470   0.00602   1.95622
   A131       1.93957   0.00035   0.00088   0.00549   0.00634   1.94591
   A132       1.89716  -0.00046  -0.00068  -0.00530  -0.00599   1.89117
   A133       1.90391  -0.00053  -0.00044  -0.00449  -0.00494   1.89896
   A134       1.90785  -0.00046  -0.00019  -0.00463  -0.00486   1.90299
   A135       1.85545   0.00097  -0.00111   0.00269   0.00158   1.85702
   A136       1.96115  -0.00106   0.00184   0.00013   0.00196   1.96311
   A137       1.93646  -0.00004   0.00091   0.00302   0.00392   1.94038
   A138       1.90561   0.00022  -0.00057  -0.00027  -0.00084   1.90477
   A139       1.90612  -0.00007  -0.00050  -0.00133  -0.00183   1.90429
   A140       1.89804   0.00002  -0.00062  -0.00416  -0.00480   1.89324
   A141       1.86644   0.00110  -0.00086   0.00397   0.00310   1.86954
   A142       1.95991   0.00044   0.00163   0.00894   0.01053   1.97044
   A143       1.94106   0.00051   0.00095   0.00689   0.00780   1.94886
   A144       1.89672  -0.00074  -0.00067  -0.00722  -0.00791   1.88881
   A145       1.90291  -0.00052  -0.00047  -0.00447  -0.00496   1.89795
   A146       1.89557  -0.00082  -0.00063  -0.00858  -0.00927   1.88631
   A147       1.94255   0.00028   0.00107   0.00580   0.00683   1.94938
   A148       1.95073   0.00052   0.00132   0.00836   0.00964   1.96037
   A149       1.86557   0.00105  -0.00094   0.00327   0.00232   1.86789
   A150       1.90115  -0.00068  -0.00045  -0.00687  -0.00736   1.89379
   A151       1.90245  -0.00054  -0.00050  -0.00506  -0.00557   1.89688
   A152       1.90024  -0.00065  -0.00054  -0.00588  -0.00644   1.89380
   A153       1.92317   0.00041   0.00042   0.00385   0.00424   1.92741
   A154       1.90966   0.00011   0.00019   0.00084   0.00102   1.91068
   A155       1.93462   0.00101   0.00082   0.01077   0.01155   1.94617
   A156       1.90040  -0.00054  -0.00048  -0.00755  -0.00802   1.89237
   A157       1.89853  -0.00058  -0.00041  -0.00405  -0.00450   1.89402
   A158       1.89694  -0.00046  -0.00057  -0.00431  -0.00490   1.89204
    D1        2.54595  -0.00061  -0.00133  -0.00867  -0.01002   2.53593
    D2        0.41712   0.00073  -0.00255   0.00684   0.00438   0.42150
    D3       -1.70229   0.00021  -0.00127   0.00595   0.00462  -1.69767
    D4        0.95826  -0.00006   0.00064   0.00126   0.00189   0.96015
    D5       -1.20782   0.00054  -0.00134   0.00393   0.00260  -1.20522
    D6        3.03939  -0.00028  -0.00078   0.00246   0.00168   3.04108
    D7       -2.92610   0.00026   0.00041   0.00912   0.00953  -2.91657
    D8        0.27174   0.00018   0.00020   0.01846   0.01865   0.29039
    D9        1.69085  -0.00121   0.00015  -0.01892  -0.01879   1.67206
   D10       -0.48990  -0.00049  -0.00064  -0.01950  -0.02009  -0.50999
   D11       -2.55201  -0.00093  -0.00072  -0.02114  -0.02201  -2.57402
   D12       -2.40536  -0.00048  -0.00140  -0.03442  -0.03587  -2.44123
   D13        1.63201  -0.00025  -0.00166  -0.03783  -0.03937   1.59265
   D14       -0.40768  -0.00112  -0.00179  -0.04537  -0.04724  -0.45492
   D15        1.09496  -0.00016   0.00064   0.00049   0.00116   1.09612
   D16       -1.03513   0.00015  -0.00041  -0.00074  -0.00118  -1.03631
   D17       -3.11265  -0.00001   0.00007  -0.00038  -0.00031  -3.11295
   D18       -3.13616   0.00151  -0.00330   0.02509   0.02201  -3.11415
   D19       -1.05306  -0.00072  -0.00267   0.00383   0.00124  -1.05182
   D20        1.04135   0.00004  -0.00315   0.00673   0.00329   1.04464
   D21       -1.54387   0.00083  -0.00050   0.03146   0.03107  -1.51280
   D22        0.42365  -0.00061  -0.00329   0.00790   0.00442   0.42807
   D23        2.46189   0.00128  -0.00157   0.03862   0.03713   2.49902
   D24       -2.81608  -0.00013   0.00013  -0.00396  -0.00384  -2.81992
   D25        1.38352  -0.00041   0.00046  -0.00542  -0.00494   1.37858
   D26       -0.74557   0.00035  -0.00063  -0.00232  -0.00296  -0.74853
   D27        2.72474  -0.00007  -0.00019   0.00438   0.00417   2.72892
   D28       -1.40189   0.00044   0.00052   0.00857   0.00911  -1.39277
   D29        0.68298  -0.00016  -0.00030  -0.00057  -0.00087   0.68211
   D30       -3.11717  -0.00013  -0.00018  -0.00318  -0.00336  -3.12053
   D31        1.08699  -0.00018   0.00023  -0.00203  -0.00177   1.08522
   D32       -1.04135   0.00020  -0.00074  -0.00229  -0.00305  -1.04440
   D33        0.92716   0.00020   0.00044   0.01929   0.01974   0.94690
   D34        3.03211   0.00086   0.00051   0.02378   0.02428   3.05639
   D35       -1.22721   0.00013   0.00057   0.02537   0.02594  -1.20127
   D36       -3.12957   0.00060   0.00132   0.03692   0.03824  -3.09133
   D37        1.08124   0.00048   0.00197   0.03827   0.04026   1.12150
   D38       -1.05498   0.00086   0.00070   0.03696   0.03764  -1.01734
   D39       -0.69258  -0.00034   0.00041  -0.00415  -0.00369  -0.69627
   D40       -2.69407   0.00054   0.00139   0.00967   0.01108  -2.68299
   D41        1.46642  -0.00073   0.00177  -0.01409  -0.01229   1.45413
   D42        2.77126  -0.00044   0.00055  -0.03238  -0.03185   2.73941
   D43        0.76977   0.00044   0.00153  -0.01857  -0.01708   0.75269
   D44       -1.35292  -0.00083   0.00191  -0.04233  -0.04046  -1.39338
   D45       -0.31974  -0.00108   0.00183  -0.03883  -0.03673  -0.35647
   D46        1.75185  -0.00184   0.00156  -0.05055  -0.04871   1.70314
   D47       -2.34960  -0.00163   0.00163  -0.04364  -0.04174  -2.39134
   D48        2.49005  -0.00007   0.00162  -0.00481  -0.00319   2.48686
   D49       -1.72155  -0.00084   0.00135  -0.01653  -0.01517  -1.73672
   D50        0.46019  -0.00062   0.00143  -0.00962  -0.00820   0.45199
   D51        1.22690  -0.00001  -0.00143   0.02440   0.02325   1.25015
   D52       -2.88345  -0.00055  -0.00069   0.02262   0.02220  -2.86125
   D53       -0.71435   0.00035   0.00320   0.05023   0.05364  -0.66071
   D54       -1.59798   0.00100  -0.00152  -0.00062  -0.00217  -1.60016
   D55        0.57485   0.00045  -0.00078  -0.00239  -0.00322   0.57163
   D56        2.74395   0.00135   0.00312   0.02521   0.02822   2.77217
   D57       -0.50114  -0.00171  -0.00149  -0.04761  -0.04906  -0.55021
   D58       -2.51216  -0.00039  -0.00139  -0.02765  -0.02894  -2.54110
   D59        1.55011   0.00020  -0.00165  -0.00872  -0.01031   1.53979
   D60        1.51334  -0.00147  -0.00196  -0.04975  -0.05186   1.46148
   D61       -0.49768  -0.00016  -0.00186  -0.02979  -0.03174  -0.52941
   D62       -2.71859   0.00043  -0.00212  -0.01086  -0.01311  -2.73170
   D63       -2.57397  -0.00135   0.00100  -0.01745  -0.01646  -2.59043
   D64        1.69819  -0.00004   0.00110   0.00251   0.00367   1.70186
   D65       -0.52272   0.00055   0.00084   0.02143   0.02229  -0.50043
   D66        0.63181   0.00038   0.00207   0.02370   0.02572   0.65754
   D67       -1.52474   0.00006   0.00114   0.01942   0.02049  -1.50425
   D68        2.65660   0.00064   0.00161   0.02649   0.02805   2.68465
   D69       -1.38918   0.00035   0.00238   0.02761   0.03005  -1.35912
   D70        2.73745   0.00003   0.00146   0.02333   0.02483   2.76228
   D71        0.63561   0.00062   0.00192   0.03040   0.03238   0.66799
   D72        2.69793  -0.00035  -0.00057  -0.00792  -0.00852   2.68941
   D73        0.54137  -0.00067  -0.00150  -0.01220  -0.01375   0.52762
   D74       -1.56047  -0.00008  -0.00103  -0.00513  -0.00620  -1.56667
   D75        2.82150   0.00014   0.00205   0.01899   0.02107   2.84258
   D76        0.78293   0.00022   0.00063   0.01665   0.01725   0.80018
   D77       -1.47455   0.00001  -0.00009   0.01200   0.01196  -1.46259
   D78       -1.44979   0.00014   0.00154   0.02413   0.02571  -1.42407
   D79        2.79482   0.00022   0.00013   0.02180   0.02189   2.81671
   D80        0.53735   0.00001  -0.00060   0.01714   0.01660   0.55394
   D81        0.67497   0.00047   0.00191   0.03013   0.03207   0.70704
   D82       -1.36360   0.00055   0.00050   0.02780   0.02824  -1.33536
   D83        2.66210   0.00034  -0.00023   0.02314   0.02295   2.68506
   D84        3.01978   0.00064   0.00023   0.01167   0.01188   3.03166
   D85        0.84763   0.00058  -0.00032   0.00463   0.00428   0.85191
   D86       -1.31110  -0.00001  -0.00384  -0.01787  -0.02185  -1.33295
   D87        0.91549   0.00004   0.00024   0.00662   0.00688   0.92236
   D88       -1.25666  -0.00001  -0.00030  -0.00042  -0.00073  -1.25739
   D89        2.86779  -0.00060  -0.00383  -0.02291  -0.02686   2.84094
   D90       -1.19111  -0.00041   0.00065   0.00065   0.00136  -1.18976
   D91        2.91992  -0.00047   0.00010  -0.00639  -0.00625   2.91368
   D92        0.76120  -0.00106  -0.00342  -0.02888  -0.03238   0.72882
   D93        2.91422   0.00009  -0.00013   0.00540   0.00532   2.91954
   D94       -1.27613   0.00015   0.00057   0.01077   0.01142  -1.26471
   D95        0.82104  -0.00028   0.00015   0.00187   0.00205   0.82308
   D96       -1.25921  -0.00009   0.00011   0.00565   0.00579  -1.25342
   D97        0.83363  -0.00003   0.00080   0.01102   0.01189   0.84551
   D98        2.93080  -0.00045   0.00038   0.00212   0.00251   2.93331
   D99        0.85692   0.00037  -0.00053   0.00434   0.00379   0.86071
   D100       2.94976   0.00043   0.00016   0.00971   0.00989   2.95965
   D101      -1.23626   0.00001  -0.00026   0.00081   0.00052  -1.23574
   D102       1.12823  -0.00096   0.00092   0.00710   0.00804   1.13627
   D103      -2.97942   0.00007   0.00099   0.01739   0.01835  -2.96107
   D104      -0.91463  -0.00042  -0.00048   0.00543   0.00493  -0.90970
   D105      -1.01475  -0.00016   0.00031   0.01697   0.01728  -0.99747
   D106       1.16078   0.00087   0.00038   0.02726   0.02759   1.18837
   D107      -3.05761   0.00038  -0.00109   0.01530   0.01417  -3.04344
   D108      -3.02990  -0.00035   0.00129   0.01205   0.01335  -3.01655
   D109      -0.85437   0.00068   0.00136   0.02233   0.02366  -0.83071
   D110       1.21042   0.00019  -0.00011   0.01037   0.01024   1.22067
   D111      -1.13193   0.00070  -0.00048   0.03770   0.03724  -1.09468
   D112       3.06234   0.00104  -0.00027   0.04410   0.04387   3.10621
   D113       0.97058   0.00090  -0.00019   0.04217   0.04202   1.01260
   D114       1.02328  -0.00013   0.00093   0.02366   0.02458   1.04786
   D115      -1.06564   0.00021   0.00114   0.03006   0.03121  -1.03443
   D116       3.12579   0.00007   0.00122   0.02813   0.02936  -3.12803
   D117       3.05571  -0.00025   0.00062   0.01901   0.01956   3.07528
   D118       0.96679   0.00009   0.00083   0.02541   0.02620   0.99299
   D119      -1.12496  -0.00004   0.00091   0.02348   0.02434  -1.10062
   D120       3.03129  -0.00024   0.00049   0.01134   0.01179   3.04308
   D121      -1.17755   0.00033   0.00107   0.01999   0.02106  -1.15649
   D122       0.96150   0.00002  -0.00051   0.00926   0.00878   0.97028
   D123      -1.15064   0.00018   0.00041   0.01551   0.01588  -1.13475
   D124       0.92371   0.00075   0.00098   0.02415   0.02515   0.94886
   D125       3.06276   0.00044  -0.00060   0.01343   0.01288   3.07564
   D126       0.83202  -0.00012  -0.00020   0.00633   0.00610   0.83813
   D127       2.90637   0.00045   0.00038   0.01498   0.01537   2.92174
   D128      -1.23776   0.00015  -0.00120   0.00425   0.00309  -1.23467
   D129      -0.88202  -0.00059   0.00036  -0.00249  -0.00213  -0.88415
   D130      -3.05517   0.00025  -0.00008   0.00170   0.00165  -3.05352
   D131       1.21517  -0.00030  -0.00044  -0.00482  -0.00525   1.20992
   D132      -3.04019  -0.00044   0.00037   0.00070   0.00107  -3.03912
   D133       1.06985   0.00041  -0.00008   0.00488   0.00485   1.07470
   D134      -0.94299  -0.00015  -0.00043  -0.00163  -0.00205  -0.94505
   D135       1.24976  -0.00014   0.00058   0.00495   0.00552   1.25528
   D136      -0.92339   0.00070   0.00013   0.00914   0.00930  -0.91409
   D137      -2.93623   0.00015  -0.00022   0.00262   0.00240  -2.93383
   D138       1.57774  -0.00008  -0.00003  -0.00802  -0.00802   1.56972
   D139      -0.52511   0.00027   0.00027  -0.00138  -0.00101  -0.52612
   D140      -2.65953   0.00052  -0.00063  -0.00160  -0.00220  -2.66173
   D141      -1.50556  -0.00025  -0.00023   0.00133   0.00107  -1.50449
   D142       2.67477   0.00010   0.00006   0.00798   0.00808   2.68286
   D143       0.54035   0.00035  -0.00084   0.00775   0.00689   0.54725
   D144       1.13968   0.00049   0.00136   0.02922   0.03066   1.17034
   D145      -0.97746   0.00033   0.00086   0.01825   0.01912  -0.95834
   D146      -3.05249   0.00034   0.00070   0.02089   0.02162  -3.03087
   D147      -3.06711   0.00015   0.00079   0.01779   0.01862  -3.04848
   D148       1.09893  -0.00001   0.00029   0.00683   0.00709   1.10602
   D149      -0.97610  -0.00000   0.00013   0.00946   0.00959  -0.96651
   D150      -0.97217   0.00018   0.00068   0.01563   0.01638  -0.95579
   D151      -3.08932   0.00001   0.00019   0.00467   0.00485  -3.08447
   D152       1.11884   0.00002   0.00003   0.00730   0.00734   1.12618
   D153       0.92877  -0.00132  -0.00221  -0.04668  -0.04887   0.87990
   D154      -1.23390  -0.00082  -0.00248  -0.04757  -0.05003  -1.28394
   D155       2.99718  -0.00040  -0.00070  -0.03201  -0.03269   2.96449
   D156      -1.12393  -0.00047  -0.00074  -0.02600  -0.02678  -1.15071
   D157       2.99659   0.00002  -0.00101  -0.02689  -0.02795   2.96864
   D158       0.94448   0.00044   0.00076  -0.01134  -0.01060   0.93388
   D159       3.05161  -0.00088  -0.00110  -0.02914  -0.03026   3.02136
   D160       0.88894  -0.00038  -0.00137  -0.03003  -0.03142   0.85752
   D161      -1.16316   0.00004   0.00040  -0.01447  -0.01408  -1.17724
   D162      -0.87878   0.00089   0.00014   0.03674   0.03687  -0.84191
   D163       1.09615   0.00089   0.00039   0.03326   0.03369   1.12985
   D164      -2.94641   0.00013   0.00064   0.01560   0.01633  -2.93008
   D165      -2.96121   0.00158  -0.00074   0.03997   0.03909  -2.92211
   D166      -0.98628   0.00158  -0.00049   0.03648   0.03592  -0.95036
   D167       1.25434   0.00082  -0.00024   0.01882   0.01856   1.27290
   D168       1.18458   0.00129  -0.00100   0.03062   0.02954   1.21413
   D169      -3.12367   0.00129  -0.00075   0.02713   0.02637  -3.09730
   D170      -0.88305   0.00053  -0.00050   0.00947   0.00901  -0.87404
   D171       1.22024   0.00011  -0.00313   0.01581   0.01277   1.23301
   D172      -0.79050  -0.00012  -0.00188   0.01035   0.00844  -0.78207
   D173      -2.85810  -0.00055  -0.00117   0.00649   0.00538  -2.85272
   D174      -3.02324   0.00054  -0.00241   0.02794   0.02559  -2.99765
   D175       1.24921   0.00031  -0.00117   0.02248   0.02125   1.27046
   D176      -0.81839  -0.00013  -0.00046   0.01862   0.01819  -0.80019
   D177      -0.84110  -0.00012  -0.00132   0.02352   0.02225  -0.81885
   D178      -2.85185  -0.00035  -0.00008   0.01805   0.01792  -2.83393
   D179       1.36375  -0.00079   0.00063   0.01419   0.01486   1.37861
   D180       1.59805   0.00141  -0.00037   0.01084   0.01048   1.60854
   D181      -2.71560   0.00109   0.00060   0.00876   0.00936  -2.70624
   D182      -0.53374   0.00062  -0.00088  -0.00357  -0.00441  -0.53815
   D183      -0.39953  -0.00095  -0.00036  -0.02060  -0.02096  -0.42048
   D184       1.57000  -0.00127   0.00061  -0.02267  -0.02208   1.54792
   D185      -2.53133  -0.00174  -0.00087  -0.03501  -0.03585  -2.56717
   D186      -2.63629   0.00116  -0.00104   0.00618   0.00517  -2.63112
   D187      -0.66676   0.00083  -0.00007   0.00410   0.00404  -0.66271
   D188       1.51510   0.00037  -0.00155  -0.00823  -0.00972   1.50537
   D189      -0.43335   0.00028   0.00042   0.01961   0.02007  -0.41328
   D190       1.65917  -0.00047  -0.00031   0.00500   0.00473   1.66391
   D191      -2.53339  -0.00031  -0.00027   0.00860   0.00841  -2.52499
   D192      -2.44994   0.00062  -0.00007   0.02428   0.02424  -2.42571
   D193      -0.35742  -0.00013  -0.00080   0.00967   0.00890  -0.34852
   D194       1.73320   0.00003  -0.00076   0.01328   0.01257   1.74577
   D195       1.94456   0.00060   0.00112   0.02778   0.02887   1.97343
   D196      -2.24610  -0.00015   0.00039   0.01317   0.01353  -2.23257
   D197      -0.15548   0.00001   0.00043   0.01677   0.01720  -0.13828
   D198       3.01542  -0.00076   0.00113  -0.01831  -0.01715   2.99828
   D199       0.93976  -0.00085   0.00061  -0.01785  -0.01724   0.92252
   D200      -1.22968  -0.00004   0.00252   0.00061   0.00316  -1.22652
   D201      -1.27414  -0.00039  -0.00074  -0.02173  -0.02244  -1.29659
   D202       2.93338  -0.00048  -0.00126  -0.02127  -0.02254   2.91085
   D203       0.76394   0.00033   0.00065  -0.00281  -0.00214   0.76180
   D204       0.65357   0.00055  -0.00028  -0.01151  -0.01182   0.64175
   D205      -1.42209   0.00046  -0.00080  -0.01105  -0.01191  -1.43400
   D206       2.69165   0.00127   0.00110   0.00740   0.00849   2.70014
   D207      -0.98100   0.00012   0.00021   0.00234   0.00259  -0.97841
   D208       1.15394   0.00050   0.00145   0.02046   0.02191   1.17586
   D209      -3.09541  -0.00010   0.00014   0.00535   0.00554  -3.08987
   D210       1.07541  -0.00003  -0.00030  -0.00069  -0.00096   1.07445
   D211      -3.07283   0.00034   0.00094   0.01743   0.01836  -3.05447
   D212      -1.03901  -0.00026  -0.00037   0.00232   0.00199  -1.03702
   D213      -3.05358   0.00068   0.00091   0.01428   0.01520  -3.03838
   D214      -0.91864   0.00105   0.00216   0.03240   0.03452  -0.88412
   D215       1.11519   0.00045   0.00085   0.01729   0.01815   1.13334
   D216       1.04977  -0.00014  -0.00010  -0.01129  -0.01140   1.03837
   D217      -1.06719   0.00002  -0.00062  -0.01212  -0.01269  -1.07988
   D218      -3.12764   0.00023   0.00028  -0.00489  -0.00460  -3.13224
   D219      -0.99290   0.00000   0.00020  -0.00928  -0.00914  -1.00203
   D220      -3.10986   0.00016  -0.00033  -0.01011  -0.01043  -3.12028
   D221       1.11287   0.00037   0.00058  -0.00288  -0.00234   1.11054
   D222      -3.11201  -0.00108  -0.00020  -0.02629  -0.02650  -3.13851
   D223       1.05421  -0.00093  -0.00072  -0.02712  -0.02779   1.02642
   D224      -1.00624  -0.00071   0.00018  -0.01989  -0.01970  -1.02594
   D225      -1.11950   0.00052  -0.00133   0.03232   0.03098  -1.08852
   D226       1.04199   0.00031   0.00062   0.03409   0.03469   1.07668
   D227       3.09768  -0.00068   0.00052   0.01880   0.01933   3.11702
   D228       0.91001   0.00059  -0.00178   0.03204   0.03021   0.94022
   D229       3.07150   0.00038   0.00017   0.03380   0.03391   3.10542
   D230      -1.15599  -0.00062   0.00007   0.01852   0.01856  -1.13743
   D231       3.06796   0.00096  -0.00130   0.03814   0.03689   3.10485
   D232      -1.05373   0.00075   0.00065   0.03990   0.04059  -1.01314
   D233       1.00196  -0.00025   0.00054   0.02462   0.02524   1.02720
   D234       2.38803  -0.00173   0.00114  -0.04019  -0.03907   2.34897
   D235      -1.79715  -0.00158   0.00168  -0.03628  -0.03468  -1.83183
   D236       0.27127  -0.00155   0.00086  -0.03873  -0.03791   0.23336
   D237       0.13418  -0.00018  -0.00070  -0.02240  -0.02309   0.11109
   D238       2.23219  -0.00003  -0.00016  -0.01850  -0.01870   2.21349
   D239      -1.98258  -0.00000  -0.00099  -0.02095  -0.02194  -2.00451
   D240      -1.87643   0.00054   0.00211  -0.00420  -0.00199  -1.87842
   D241       0.22158   0.00069   0.00265  -0.00030   0.00239   0.22397
   D242       2.29000   0.00072   0.00183  -0.00274  -0.00084   2.28916
   D243      -0.41384  -0.00014  -0.00032  -0.01477  -0.01510  -0.42894
   D244      -2.47914  -0.00046  -0.00048  -0.02422  -0.02474  -2.50388
   D245       1.65984   0.00019  -0.00028  -0.00919  -0.00948   1.65037
   D246      -2.53665  -0.00027  -0.00183  -0.02417  -0.02598  -2.56263
   D247       1.68123  -0.00060  -0.00199  -0.03362  -0.03562   1.64561
   D248      -0.46297   0.00006  -0.00178  -0.01858  -0.02035  -0.48333
   D249       1.67206  -0.00011  -0.00030  -0.01483  -0.01512   1.65694
   D250      -0.39324  -0.00044  -0.00047  -0.02428  -0.02477  -0.41800
   D251      -2.53744   0.00021  -0.00026  -0.00924  -0.00950  -2.54694
   D252      -1.72368   0.00034   0.00060  -0.00136  -0.00077  -1.72445
   D253       0.36824   0.00049   0.00170   0.00237   0.00407   0.37231
   D254       2.47962   0.00034   0.00157   0.00245   0.00402   2.48364
   D255       2.59036  -0.00005   0.00006  -0.00637  -0.00631   2.58405
   D256      -1.60091   0.00011   0.00117  -0.00264  -0.00147  -1.60238
   D257       0.51048  -0.00004   0.00104  -0.00256  -0.00152   0.50896
   D258       0.42714   0.00021  -0.00052  -0.00149  -0.00202   0.42512
   D259       2.51905   0.00036   0.00059   0.00224   0.00283   2.52188
   D260      -1.65274   0.00021   0.00045   0.00232   0.00277  -1.64998
         Item               Value     Threshold  Converged?
 Maximum Force            0.011941     0.000450     NO 
 RMS     Force            0.001459     0.000300     NO 
 Maximum Displacement     0.245143     0.001800     NO 
 RMS     Displacement     0.049287     0.001200     NO 
 Predicted change in Energy=-2.995075D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C25H39NO9
 Framework group  C1[X(C25H39NO9)]
 Deg. of freedom   216
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -0.314120   -2.561676    1.350845
      2          1           0       -0.943765   -3.121007    0.854161
      3          8           0        5.294147   -1.063969   -0.810377
      4          1           0        5.352913   -0.928711    0.156393
      5          8           0        2.189916    0.587066    1.645510
      6          8           0        0.780608    3.422863   -0.082158
      7          8           0       -1.730256   -2.546080   -0.841907
      8          1           0       -0.942065   -2.692467   -1.403926
      9          8           0        0.906056   -2.447892   -1.334667
     10          8           0       -4.660774    0.211163    1.186540
     11          8           0       -3.856457   -0.420166   -1.890717
     12          8           0        4.202352   -0.276522    1.552565
     13          7           0       -0.050052   -0.252332    1.510689
     14          6           0       -2.771903   -1.089977    0.672964
     15          1           0       -3.576096   -1.622412    0.156698
     16          1           0       -2.620673   -1.589319    1.639686
     17          6           0        0.797962    1.039420   -0.364842
     18          6           0       -0.435386   -0.371071    2.913312
     19          1           0       -1.372632   -0.938661    2.963070
     20          1           0       -0.672736    0.650083    3.257257
     21          6           0       -2.799147    0.444205   -1.612416
     22          1           0       -2.680509    1.144886   -2.464960
     23          6           0        3.195773    0.060318    0.962330
     24          6           0        2.962207    2.505376   -0.528225
     25          1           0        3.171450    2.606482    0.547158
     26          1           0        3.323213    3.429197   -1.006826
     27          6           0       -0.221077   -1.381832    0.599342
     28          6           0       -1.537490   -1.267552   -0.231119
     29          6           0       -0.644298    1.115446   -0.946728
     30          1           0       -0.498841    1.588061   -1.930402
     31          6           0        0.799438    0.805773    1.147157
     32          1           0        0.551708    1.713060    1.709593
     33          6           0        3.078807   -0.021188   -0.556789
     34          6           0        1.050154   -1.499089   -0.292026
     35          1           0        1.784342   -1.890454    0.430957
     36          6           0       -1.679381    1.990719   -0.181951
     37          1           0       -1.422157    2.126747    0.875671
     38          1           0       -1.730618    2.994863   -0.621832
     39          6           0        3.661938    1.291625   -1.116800
     40          1           0        4.742459    1.314752   -0.919460
     41          1           0        3.534552    1.269637   -2.213302
     42          6           0       -3.020514    1.251755   -0.329036
     43          1           0       -3.862913    1.949611   -0.439189
     44          6           0        1.581831   -0.176409   -0.909604
     45          1           0        1.475582   -0.246900   -2.002975
     46          6           0       -3.287261    0.332400    0.885560
     47          1           0       -2.786012    0.779431    1.764788
     48          6           0        3.926841   -1.203785   -1.076592
     49          1           0        3.552062   -2.155074   -0.659544
     50          1           0        3.803841   -1.254448   -2.170200
     51          6           0        1.463352    2.389538   -0.755123
     52          1           0        1.302738    2.478220   -1.846262
     53          6           0       -1.414556   -0.174137   -1.311283
     54          1           0       -0.958618   -0.637647   -2.198518
     55          6           0       -3.752247   -1.101576   -3.107538
     56          1           0       -4.667939   -1.699676   -3.219634
     57          1           0       -2.885821   -1.785312   -3.127424
     58          1           0       -3.677850   -0.399291   -3.960852
     59          6           0        1.216388   -3.794555   -1.043443
     60          1           0        1.370466   -4.293483   -2.010248
     61          1           0        0.406209   -4.305226   -0.498515
     62          1           0        2.140584   -3.870275   -0.446863
     63          6           0       -5.198182    1.282752    1.902997
     64          1           0       -6.257405    1.050589    2.086705
     65          1           0       -5.144539    2.240232    1.350543
     66          1           0       -4.689517    1.419203    2.877408
     67          6           0        0.564411    4.585051   -0.829323
     68          1           0       -0.079831    4.392235   -1.708615
     69          1           0        1.509188    5.041072   -1.179593
     70          1           0        0.054653    5.301577   -0.169620
     71          6           0        0.586275   -1.013152    3.853023
     72          1           0        0.778301   -2.054994    3.557315
     73          1           0        0.191334   -1.010211    4.882888
     74          1           0        1.539913   -0.466667    3.845469
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.1887457           0.1080228           0.0972001
 Standard basis: def2SVPP (5D, 7F)
 There are   603 symmetry adapted cartesian basis functions of A   symmetry.
 There are   568 symmetry adapted basis functions of A   symmetry.
   568 basis functions,  1031 primitive gaussians,   603 cartesian basis functions
   134 alpha electrons      134 beta electrons
       nuclear repulsion energy      4770.2299493238 Hartrees.
 NAtoms=   74 NActive=   74 NUniq=   74 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Nuclear repulsion after empirical dispersion term =     4770.1330149332 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : C-PCM.
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : On-the-fly selection.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   74.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Chloroform, Eps=   4.711300 Eps(inf)=   2.090627
 ------------------------------------------------------------------------------
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   41616 NPrTT=  166748 LenC2=   38205 LenP2D=  100324.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   568 RedAO= T EigKep=  3.07D-04  NBF=   568
 NBsUse=   568 1.00D-06 EigRej= -1.00D+00 NBFU=   568
 Initial guess from the checkpoint file:  "checkpoint.chk"
 B after Tr=    -0.000000   -0.000000    0.000000
         Rot=    0.999989    0.003693    0.001591    0.002414 Ang=   0.54 deg.
 ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor= 4639 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor= 4639 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Inv3:  Mode=1 IEnd=    41985243.
 Iteration    1 A*A^-1 deviation from unit magnitude is 9.99D-15 for   3730.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.66D-15 for   3730    940.
 Iteration    1 A^-1*A deviation from unit magnitude is 9.99D-15 for   3730.
 Iteration    1 A^-1*A deviation from orthogonality  is 3.44D-15 for   3722    929.
 Error on total polarization charges =  0.00896
 SCF Done:  E(RwB97XD) =  -1706.07735586     A.U. after   11 cycles
            NFock= 11  Conv=0.75D-08     -V/T= 2.0093
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   41616 NPrTT=  166748 LenC2=   38205 LenP2D=  100324.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8          -0.000277753    0.000159338   -0.001962783
      2        1          -0.001140483    0.001480967    0.001794281
      3        8           0.000415873    0.001834152    0.001033160
      4        1          -0.000301492   -0.002309519   -0.001126241
      5        8          -0.003838388    0.000000556   -0.000035010
      6        8          -0.001292558   -0.000670409   -0.002254483
      7        8          -0.000272099   -0.002781478   -0.000682858
      8        1           0.004091945    0.001193735    0.000163301
      9        8           0.000271886    0.000663334    0.001987157
     10        8          -0.000507115   -0.000528214   -0.000405175
     11        8          -0.001004643    0.000606321    0.000865022
     12        8           0.001094573    0.001587258    0.000656679
     13        7          -0.001100841   -0.000849943   -0.000197952
     14        6           0.000851107   -0.002063459   -0.001199530
     15        1           0.001020508    0.000618320   -0.001377064
     16        1           0.000276193    0.000171351   -0.001024553
     17        6           0.000516544    0.001152037   -0.000514169
     18        6          -0.000396918   -0.000620328   -0.000289486
     19        1          -0.000067944    0.000809499    0.000811944
     20        1           0.000025398    0.000088397    0.000997937
     21        6           0.000471747   -0.000088859    0.000074640
     22        1           0.000446386   -0.000901421    0.000499203
     23        6          -0.000289226    0.000285217    0.001073401
     24        6          -0.000940440   -0.000005706   -0.001498039
     25        1          -0.000343111    0.000563198    0.000983830
     26        1          -0.000074385   -0.001083994    0.000059007
     27        6           0.001920091   -0.000641276    0.002445321
     28        6          -0.000453135    0.000651104    0.002580517
     29        6          -0.001109919    0.000643312   -0.000207074
     30        1           0.000349713   -0.000501495   -0.000136382
     31        6          -0.000777483    0.000718891    0.000800969
     32        1           0.002853459    0.001013921   -0.001155691
     33        6          -0.000271547    0.001070117    0.000093546
     34        6           0.001652156   -0.000370922   -0.001244199
     35        1          -0.001628358   -0.000723037    0.000156526
     36        6          -0.000350813    0.000909138   -0.002040280
     37        1          -0.000243156    0.000028703    0.000843258
     38        1           0.000890135   -0.000559513   -0.000047504
     39        6           0.000791151    0.000900162   -0.000171437
     40        1          -0.000587488   -0.000122922    0.000498078
     41        1           0.000438121   -0.000845451   -0.000486835
     42        6          -0.000009645   -0.000933764   -0.000081374
     43        1           0.000610148    0.000274264    0.000180553
     44        6          -0.001178064    0.001213660    0.000397656
     45        1           0.000466616   -0.000510058   -0.000366321
     46        6          -0.000876072    0.000516823   -0.000116517
     47        1          -0.000358586   -0.000219396    0.000955831
     48        6           0.000426221   -0.001582426   -0.000167891
     49        1           0.000042856    0.000947870   -0.000505799
     50        1           0.000032526   -0.000655313   -0.000916172
     51        6           0.000095393    0.001202548    0.001889920
     52        1           0.001327950   -0.000927746    0.000228192
     53        6          -0.000420029    0.002239758   -0.001884006
     54        1           0.000050349   -0.000490864   -0.000535698
     55        6           0.000681453    0.001208001    0.000116648
     56        1           0.000680428    0.000096649   -0.001124199
     57        1          -0.001486492    0.000012289    0.000123052
     58        1           0.000229883   -0.001270329    0.000218710
     59        6          -0.000797761   -0.001971776    0.000349210
     60        1          -0.000626682   -0.000023495   -0.001068777
     61        1           0.000096865    0.001078080   -0.000260947
     62        1          -0.001050847   -0.000040061    0.000868922
     63        6          -0.000257594    0.000791858   -0.001641195
     64        1           0.000979877    0.000742355    0.000189192
     65        1           0.000435767   -0.001387132    0.000193580
     66        1          -0.000877256    0.000405266    0.001101531
     67        6          -0.000563209    0.000821555    0.001483241
     68        1           0.000406144   -0.000217808   -0.001259773
     69        1          -0.000732934   -0.000873188    0.000255458
     70        1           0.000962017   -0.000131882    0.000748103
     71        6           0.001200174   -0.001141491   -0.000340203
     72        1          -0.000356850   -0.000182838   -0.000771032
     73        1           0.000095723    0.000771129    0.000321517
     74        1          -0.000336055   -0.001243619    0.001057560
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.004091945 RMS     0.001015904

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.005001807 RMS     0.000869445
 Search for a local minimum.
 Step number   6 out of a maximum of  444
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Update second derivatives using D2CorX and points    5    6
 DE= -1.72D-03 DEPred=-3.00D-03 R= 5.75D-01
 TightC=F SS=  1.41D+00  RLast= 3.70D-01 DXNew= 1.4270D+00 1.1104D+00
 Trust test= 5.75D-01 RLast= 3.70D-01 DXMaxT set to 1.11D+00
 ITU=  1  1  0  0  1  0
 Use linear search instead of GDIIS.
     Eigenvalues ---    0.00236   0.00386   0.00464   0.00505   0.00623
     Eigenvalues ---    0.00664   0.00726   0.00762   0.00840   0.01078
     Eigenvalues ---    0.01167   0.01195   0.01213   0.01250   0.01256
     Eigenvalues ---    0.01279   0.01295   0.01343   0.01393   0.01417
     Eigenvalues ---    0.01438   0.01453   0.01503   0.01521   0.01555
     Eigenvalues ---    0.01905   0.02192   0.02430   0.02622   0.02910
     Eigenvalues ---    0.03027   0.03318   0.03643   0.03731   0.03796
     Eigenvalues ---    0.03898   0.03988   0.04005   0.04098   0.04153
     Eigenvalues ---    0.04296   0.04332   0.04506   0.04603   0.04691
     Eigenvalues ---    0.04734   0.04761   0.04841   0.04937   0.05010
     Eigenvalues ---    0.05092   0.05187   0.05282   0.05348   0.05354
     Eigenvalues ---    0.05401   0.05531   0.05571   0.05589   0.05691
     Eigenvalues ---    0.05750   0.05785   0.05789   0.05834   0.06236
     Eigenvalues ---    0.06428   0.06661   0.06947   0.07060   0.07111
     Eigenvalues ---    0.07218   0.07377   0.07515   0.07654   0.07753
     Eigenvalues ---    0.07913   0.08006   0.08113   0.08430   0.08652
     Eigenvalues ---    0.08798   0.08989   0.09284   0.09718   0.09887
     Eigenvalues ---    0.09909   0.09956   0.10037   0.10058   0.10221
     Eigenvalues ---    0.10266   0.10463   0.10484   0.10509   0.10534
     Eigenvalues ---    0.10538   0.10875   0.11391   0.11695   0.11883
     Eigenvalues ---    0.12907   0.13273   0.14017   0.14064   0.14625
     Eigenvalues ---    0.14819   0.15373   0.15437   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16009   0.16251   0.17035
     Eigenvalues ---    0.17296   0.17637   0.18099   0.18896   0.20642
     Eigenvalues ---    0.21756   0.21987   0.22065   0.22130   0.23294
     Eigenvalues ---    0.24124   0.24556   0.24735   0.25000   0.25001
     Eigenvalues ---    0.25046   0.25077   0.25211   0.25554   0.25592
     Eigenvalues ---    0.25948   0.26028   0.26257   0.26441   0.26838
     Eigenvalues ---    0.27132   0.27813   0.27947   0.28069   0.28172
     Eigenvalues ---    0.28268   0.28721   0.29210   0.29705   0.30043
     Eigenvalues ---    0.30361   0.32993   0.35341   0.37721   0.38890
     Eigenvalues ---    0.40017   0.40415   0.40666   0.41025   0.41484
     Eigenvalues ---    0.42023   0.42431   0.42661   0.42767   0.43217
     Eigenvalues ---    0.43633   0.51208   0.51370   0.51378   0.51381
     Eigenvalues ---    0.51387   0.51389   0.51391   0.51396   0.51746
     Eigenvalues ---    0.53275   0.53342   0.53364   0.53371   0.53374
     Eigenvalues ---    0.53375   0.53377   0.53382   0.53386   0.53393
     Eigenvalues ---    0.53396   0.53512   0.54240   0.55360   0.55432
     Eigenvalues ---    0.55442   0.55455   0.55457   0.55464   0.55480
     Eigenvalues ---    0.55485   0.55499   0.55509   0.55516   0.55518
     Eigenvalues ---    0.55550   0.55560   0.77153   0.96926   1.00958
     Eigenvalues ---    1.01017
 RFO step:  Lambda=-2.37094695D-03 EMin= 2.36446495D-03
 Quartic linear search produced a step of -0.26039.
 Iteration  1 RMS(Cart)=  0.04894962 RMS(Int)=  0.00092438
 Iteration  2 RMS(Cart)=  0.00166143 RMS(Int)=  0.00002901
 Iteration  3 RMS(Cart)=  0.00000151 RMS(Int)=  0.00002899
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00002899
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.84768  -0.00172   0.00562  -0.01200  -0.00638   1.84130
    R2        2.64929   0.00210  -0.00054   0.00601   0.00548   2.65477
    R3        1.84806  -0.00225   0.00541  -0.01192  -0.00651   1.84155
    R4        2.64558   0.00004  -0.00024   0.00345   0.00321   2.64879
    R5        2.50412  -0.00126   0.00068  -0.00149  -0.00086   2.50326
    R6        2.82172   0.00222   0.00651  -0.00281   0.00368   2.82540
    R7        2.66363  -0.00178   0.00364  -0.01174  -0.00810   2.65553
    R8        2.64270   0.00057   0.00444  -0.00831  -0.00387   2.63882
    R9        1.85014  -0.00353   0.00536  -0.01269  -0.00732   1.84281
   R10        2.70228  -0.00082  -0.00148   0.00398   0.00249   2.70477
   R11        2.67788  -0.00154   0.00306  -0.01161  -0.00855   2.66933
   R12        2.66888   0.00125   0.00486  -0.00936  -0.00450   2.66438
   R13        2.66701  -0.00004   0.00213  -0.00481  -0.00268   2.66433
   R14        2.63914   0.00015   0.00501  -0.01052  -0.00552   2.63363
   R15        2.63377  -0.00014   0.00284  -0.00650  -0.00366   2.63011
   R16        2.64280   0.00056   0.00438  -0.00834  -0.00395   2.63885
   R17        2.29509  -0.00062  -0.00067   0.00082   0.00015   2.29525
   R18        2.75792  -0.00043   0.00152  -0.00465  -0.00313   2.75479
   R19        2.76157   0.00105   0.00414  -0.00997  -0.00580   2.75577
   R20        2.65463  -0.00250  -0.00175   0.00145  -0.00034   2.65429
   R21        2.06728   0.00179   0.00000   0.00308   0.00308   2.07036
   R22        2.07592  -0.00031  -0.00021   0.00079   0.00058   2.07650
   R23        2.91084  -0.00092   0.00038  -0.00525  -0.00490   2.90593
   R24        2.88699  -0.00057   0.00135  -0.00631  -0.00494   2.88205
   R25        2.94245   0.00065   0.00273  -0.00902  -0.00627   2.93618
   R26        2.89118  -0.00047  -0.00048  -0.00211  -0.00262   2.88856
   R27        2.92111  -0.00034   0.00094  -0.00284  -0.00192   2.91920
   R28        2.93844   0.00192   0.00041   0.00353   0.00392   2.94235
   R29        2.07273   0.00006  -0.00016   0.00133   0.00117   2.07390
   R30        2.08503   0.00080  -0.00055   0.00274   0.00219   2.08722
   R31        2.89018  -0.00108   0.00184  -0.00720  -0.00536   2.88482
   R32        2.09739   0.00099  -0.00167   0.00533   0.00366   2.10105
   R33        2.89579  -0.00067  -0.00130   0.00312   0.00180   2.89758
   R34        2.92152  -0.00027   0.00007   0.00039   0.00043   2.92195
   R35        2.88333   0.00231   0.00058   0.00494   0.00548   2.88882
   R36        2.07909   0.00118  -0.00039   0.00301   0.00262   2.08171
   R37        2.08113   0.00097  -0.00029   0.00243   0.00213   2.08326
   R38        2.87166  -0.00082   0.00200  -0.00824  -0.00619   2.86547
   R39        2.87305   0.00117  -0.00133   0.00534   0.00404   2.87709
   R40        2.94922   0.00500   0.00078   0.00955   0.01030   2.95952
   R41        2.94234   0.00214  -0.00178   0.00604   0.00432   2.94666
   R42        2.91375  -0.00132  -0.00147  -0.00011  -0.00167   2.91208
   R43        2.08053   0.00060  -0.00080   0.00289   0.00209   2.08263
   R44        2.94117   0.00023   0.00382  -0.01025  -0.00639   2.93478
   R45        2.92097   0.00045  -0.00080   0.00084   0.00001   2.92098
   R46        2.07084   0.00056  -0.00010   0.00153   0.00143   2.07227
   R47        2.91357  -0.00049  -0.00080   0.00054  -0.00023   2.91334
   R48        2.92114  -0.00071   0.00155  -0.00836  -0.00683   2.91431
   R49        2.92016   0.00075   0.00022   0.00074   0.00097   2.92112
   R50        2.08291   0.00122  -0.00135   0.00525   0.00390   2.08681
   R51        2.93581  -0.00164   0.00230  -0.01211  -0.00973   2.92608
   R52        2.07288   0.00075  -0.00054   0.00310   0.00256   2.07544
   R53        2.07390   0.00091  -0.00027   0.00249   0.00222   2.07612
   R54        2.90695  -0.00062   0.00273  -0.00772  -0.00496   2.90199
   R55        2.07612   0.00074   0.00019   0.00093   0.00113   2.07725
   R56        2.08644   0.00102  -0.00066   0.00330   0.00263   2.08907
   R57        2.07764   0.00062  -0.00042   0.00212   0.00170   2.07935
   R58        2.92243   0.00034  -0.00028   0.00153   0.00130   2.92373
   R59        2.08017   0.00071  -0.00071   0.00292   0.00221   2.08238
   R60        2.09080   0.00097  -0.00165   0.00552   0.00388   2.09468
   R61        2.08671   0.00104  -0.00065   0.00331   0.00266   2.08937
   R62        2.08185   0.00109  -0.00067   0.00360   0.00293   2.08478
   R63        2.09090   0.00097  -0.00140   0.00477   0.00337   2.09427
   R64        2.07862   0.00064  -0.00067   0.00286   0.00219   2.08081
   R65        2.07765   0.00112   0.00030   0.00152   0.00182   2.07947
   R66        2.08606   0.00142  -0.00016   0.00291   0.00275   2.08881
   R67        2.09315   0.00124  -0.00062   0.00355   0.00293   2.09608
   R68        2.07645   0.00104   0.00041   0.00116   0.00157   2.07802
   R69        2.08224   0.00109  -0.00002   0.00217   0.00216   2.08439
   R70        2.08366   0.00135   0.00001   0.00243   0.00245   2.08610
   R71        2.07836   0.00110   0.00027   0.00154   0.00181   2.08017
   R72        2.09142   0.00140  -0.00054   0.00365   0.00311   2.09453
   R73        2.09311   0.00145  -0.00069   0.00404   0.00335   2.09646
   R74        2.09187   0.00128  -0.00055   0.00348   0.00292   2.09479
   R75        2.09005   0.00114  -0.00039   0.00295   0.00256   2.09261
   R76        2.07738   0.00108   0.00034   0.00137   0.00171   2.07910
   R77        2.07849   0.00079  -0.00011   0.00213   0.00201   2.08050
   R78        2.08437   0.00083  -0.00009   0.00182   0.00172   2.08609
   R79        2.07709   0.00160   0.00053   0.00136   0.00189   2.07898
    A1        1.82541   0.00334   0.00183   0.01923   0.02106   1.84646
    A2        1.83432   0.00220  -0.00272   0.02632   0.02360   1.85792
    A3        2.20559  -0.00012  -0.00130   0.00363   0.00237   2.20795
    A4        2.01423  -0.00032  -0.00297   0.00430   0.00133   2.01555
    A5        1.84455  -0.00010  -0.00518   0.02314   0.01796   1.86251
    A6        2.05372  -0.00169  -0.00221  -0.00313  -0.00534   2.04838
    A7        2.00203  -0.00039  -0.00327   0.00507   0.00180   2.00383
    A8        2.00357  -0.00108  -0.00255   0.00044  -0.00211   2.00146
    A9        2.10084   0.00413   0.00388  -0.00488  -0.00100   2.09984
   A10        2.05970  -0.00444  -0.00659   0.00173  -0.00493   2.05476
   A11        2.08468   0.00018   0.00065   0.00021   0.00085   2.08553
   A12        1.87053  -0.00032   0.00010  -0.00300  -0.00296   1.86757
   A13        1.82970   0.00051   0.00515  -0.00664  -0.00144   1.82826
   A14        1.84505  -0.00010   0.00440  -0.00919  -0.00474   1.84032
   A15        1.93241  -0.00022  -0.00450   0.00939   0.00501   1.93742
   A16        1.92537   0.00036  -0.00277   0.00790   0.00527   1.93063
   A17        2.04806  -0.00023  -0.00141  -0.00084  -0.00241   2.04564
   A18        1.95808   0.00002   0.00075  -0.00192  -0.00114   1.95693
   A19        1.95672  -0.00026  -0.00098   0.00014  -0.00086   1.95586
   A20        1.83400   0.00086   0.00094   0.00297   0.00392   1.83792
   A21        1.80049   0.00013  -0.00084   0.00025  -0.00061   1.79988
   A22        1.96085  -0.00037   0.00147  -0.00692  -0.00545   1.95540
   A23        1.95787  -0.00044  -0.00140   0.00530   0.00389   1.96176
   A24        1.88737   0.00183   0.00295   0.00292   0.00587   1.89324
   A25        1.85573   0.00140  -0.00039   0.00560   0.00524   1.86097
   A26        2.03565  -0.00339  -0.00190  -0.00780  -0.00968   2.02597
   A27        1.85560  -0.00040   0.00229  -0.00449  -0.00221   1.85338
   A28        1.90254   0.00086   0.00091   0.00171   0.00263   1.90517
   A29        1.91847  -0.00006  -0.00350   0.00221  -0.00126   1.91721
   A30        1.89572   0.00032   0.00016   0.00317   0.00333   1.89905
   A31        1.96543   0.00002  -0.00192   0.00574   0.00381   1.96925
   A32        2.06038  -0.00054  -0.00115  -0.00213  -0.00327   2.05710
   A33        1.90293  -0.00006  -0.00006  -0.00116  -0.00120   1.90173
   A34        1.88219   0.00006   0.00172  -0.00303  -0.00130   1.88089
   A35        1.74876   0.00020   0.00143  -0.00330  -0.00188   1.74688
   A36        2.08151  -0.00200  -0.00118  -0.00171  -0.00292   2.07859
   A37        2.06729  -0.00032   0.00013  -0.00090  -0.00080   2.06649
   A38        2.13244   0.00233   0.00117   0.00342   0.00456   2.13700
   A39        1.86016   0.00005   0.00381  -0.00808  -0.00426   1.85590
   A40        1.94379   0.00010  -0.00221   0.00484   0.00262   1.94641
   A41        1.91811   0.00018  -0.00022   0.00219   0.00199   1.92009
   A42        1.92917  -0.00039  -0.00033  -0.00277  -0.00309   1.92607
   A43        1.89888   0.00001   0.00219  -0.00450  -0.00230   1.89658
   A44        1.91271   0.00004  -0.00303   0.00768   0.00467   1.91738
   A45        1.90069  -0.00037  -0.00210  -0.00148  -0.00363   1.89705
   A46        1.86595   0.00138   0.00210   0.00866   0.01076   1.87671
   A47        1.87306  -0.00050   0.00115  -0.00381  -0.00268   1.87038
   A48        1.95408   0.00018   0.00310  -0.00442  -0.00129   1.95279
   A49        1.89618  -0.00058  -0.00282  -0.00677  -0.00957   1.88661
   A50        1.97095  -0.00013  -0.00147   0.00783   0.00626   1.97721
   A51        1.81908  -0.00114  -0.00321  -0.00075  -0.00390   1.81518
   A52        1.84993   0.00237   0.00426   0.00784   0.01210   1.86203
   A53        1.92363  -0.00164  -0.00686  -0.00099  -0.00788   1.91575
   A54        1.95205   0.00083   0.00444  -0.00364   0.00085   1.95290
   A55        1.97503   0.00038   0.00032  -0.00515  -0.00485   1.97019
   A56        1.93633  -0.00075   0.00062   0.00332   0.00395   1.94029
   A57        1.80542  -0.00021   0.00071  -0.00005   0.00065   1.80607
   A58        2.04861   0.00032   0.00399  -0.00979  -0.00581   2.04280
   A59        2.10479   0.00052  -0.00292   0.00743   0.00450   2.10929
   A60        1.86030  -0.00003  -0.00291   0.00458   0.00168   1.86199
   A61        1.78570  -0.00000   0.00265  -0.00533  -0.00270   1.78300
   A62        1.82727  -0.00067  -0.00166   0.00342   0.00177   1.82903
   A63        1.94596  -0.00113  -0.00256   0.00482   0.00225   1.94822
   A64        1.93168   0.00030   0.00148  -0.00562  -0.00413   1.92755
   A65        1.73198   0.00135   0.00887   0.00273   0.01155   1.74353
   A66        1.95001   0.00057   0.00035  -0.00011   0.00024   1.95025
   A67        1.93274  -0.00069  -0.00245  -0.00765  -0.01006   1.92269
   A68        1.96121  -0.00038  -0.00505   0.00617   0.00115   1.96236
   A69        1.86205  -0.00010  -0.00038   0.00603   0.00563   1.86768
   A70        1.88267  -0.00003   0.00022  -0.00398  -0.00373   1.87895
   A71        1.91104   0.00118   0.00429   0.00253   0.00676   1.91780
   A72        1.94859   0.00023   0.00163  -0.00453  -0.00292   1.94567
   A73        1.89853  -0.00033  -0.00299   0.00445   0.00144   1.89997
   A74        1.95825  -0.00088  -0.00251  -0.00394  -0.00643   1.95182
   A75        1.96993   0.00176   0.00389   0.00523   0.00913   1.97906
   A76        1.88874  -0.00123  -0.00584   0.00133  -0.00445   1.88429
   A77        1.88847  -0.00039  -0.00077   0.00324   0.00249   1.89097
   A78        1.76712   0.00128   0.00697  -0.00661   0.00038   1.76750
   A79        2.02960  -0.00050  -0.00064   0.00184   0.00104   2.03063
   A80        1.91249  -0.00104  -0.00423  -0.00616  -0.01033   1.90216
   A81        1.96878  -0.00039  -0.00163   0.00258   0.00092   1.96970
   A82        1.92693   0.00016   0.00034  -0.00196  -0.00161   1.92532
   A83        1.83659   0.00048   0.00031   0.00045   0.00075   1.83734
   A84        1.85870   0.00008   0.00381  -0.00803  -0.00422   1.85448
   A85        1.93500   0.00024  -0.00190   0.00935   0.00745   1.94245
   A86        1.93960  -0.00060  -0.00111  -0.00219  -0.00329   1.93631
   A87        1.94471   0.00012  -0.00114   0.00081  -0.00035   1.94436
   A88        1.94603   0.00011  -0.00348   0.00561   0.00214   1.94817
   A89        1.92563  -0.00044  -0.00015  -0.00066  -0.00081   1.92482
   A90        1.90145  -0.00024   0.00017  -0.00030  -0.00010   1.90134
   A91        1.87562   0.00039   0.00255  -0.00148   0.00108   1.87670
   A92        1.86741   0.00008   0.00238  -0.00443  -0.00205   1.86535
   A93        1.77960  -0.00022  -0.00077  -0.00138  -0.00215   1.77745
   A94        1.94043   0.00020  -0.00131   0.00583   0.00453   1.94496
   A95        1.94916  -0.00036  -0.00091   0.00034  -0.00060   1.94856
   A96        1.95268   0.00004  -0.00119   0.00281   0.00162   1.95430
   A97        1.93999   0.00042   0.00006   0.00234   0.00242   1.94240
   A98        1.90061  -0.00008   0.00371  -0.00908  -0.00536   1.89525
   A99        1.90887   0.00063  -0.00058   0.00500   0.00442   1.91329
   A100       1.93479   0.00059   0.00068   0.00050   0.00112   1.93592
   A101       1.92993  -0.00029  -0.00128   0.00391   0.00262   1.93255
   A102       1.90306  -0.00123  -0.00133  -0.01110  -0.01238   1.89068
   A103       1.90351  -0.00021   0.00025   0.00114   0.00134   1.90485
   A104       1.88314   0.00047   0.00227   0.00027   0.00255   1.88570
   A105       1.85250  -0.00026  -0.00031  -0.00428  -0.00456   1.84795
   A106       1.96755  -0.00004  -0.00065  -0.00098  -0.00163   1.96592
   A107       1.88194   0.00016   0.00006   0.00442   0.00447   1.88641
   A108       1.96709  -0.00014  -0.00053  -0.00261  -0.00323   1.96386
   A109       1.91127   0.00020  -0.00102   0.00656   0.00555   1.91682
   A110       1.88157   0.00010   0.00238  -0.00245  -0.00003   1.88153
   A111       1.97750   0.00081  -0.00033   0.00340   0.00307   1.98057
   A112       1.92378   0.00037  -0.00112   0.00588   0.00477   1.92855
   A113       1.87801  -0.00085  -0.00334   0.00684   0.00350   1.88151
   A114       1.92409  -0.00059   0.00098  -0.00610  -0.00512   1.91897
   A115       1.88372   0.00022   0.00199  -0.00429  -0.00230   1.88142
   A116       1.87277  -0.00001   0.00189  -0.00620  -0.00431   1.86846
   A117       1.88538   0.00090   0.00167  -0.00150   0.00020   1.88558
   A118       1.92881  -0.00029  -0.00306   0.00490   0.00187   1.93068
   A119       1.91958  -0.00053  -0.00267  -0.00312  -0.00579   1.91380
   A120       2.03819  -0.00052   0.00005   0.00092   0.00088   2.03908
   A121       1.82864   0.00058   0.00292   0.00055   0.00348   1.83211
   A122       1.85894  -0.00015   0.00110  -0.00233  -0.00120   1.85774
   A123       1.92696  -0.00012  -0.00039   0.00321   0.00280   1.92975
   A124       1.73001  -0.00005  -0.00005  -0.00277  -0.00279   1.72722
   A125       1.96346  -0.00019  -0.00468   0.00819   0.00351   1.96697
   A126       2.05572   0.00025   0.00103  -0.00224  -0.00122   2.05450
   A127       1.87475   0.00021   0.00330  -0.00524  -0.00192   1.87282
   A128       1.91266  -0.00013  -0.00003   0.00005   0.00004   1.91270
   A129       1.86681   0.00120  -0.00078   0.01086   0.01009   1.87690
   A130       1.95622  -0.00086  -0.00157  -0.00334  -0.00491   1.95131
   A131       1.94591  -0.00036  -0.00165   0.00021  -0.00145   1.94446
   A132       1.89117   0.00022   0.00156  -0.00072   0.00084   1.89201
   A133       1.89896  -0.00014   0.00129  -0.00244  -0.00116   1.89781
   A134       1.90299   0.00000   0.00127  -0.00434  -0.00309   1.89990
   A135       1.85702   0.00109  -0.00041   0.00940   0.00899   1.86601
   A136       1.96311   0.00020  -0.00051  -0.00255  -0.00307   1.96005
   A137       1.94038  -0.00057  -0.00102  -0.00237  -0.00339   1.93698
   A138       1.90477  -0.00037   0.00022  -0.00019   0.00003   1.90480
   A139       1.90429  -0.00023   0.00048  -0.00092  -0.00044   1.90385
   A140       1.89324  -0.00013   0.00125  -0.00313  -0.00190   1.89135
   A141       1.86954   0.00116  -0.00081   0.01036   0.00955   1.87909
   A142       1.97044  -0.00080  -0.00274  -0.00060  -0.00334   1.96709
   A143       1.94886  -0.00034  -0.00203   0.00138  -0.00065   1.94820
   A144       1.88881  -0.00002   0.00206  -0.00358  -0.00152   1.88729
   A145       1.89795  -0.00008   0.00129  -0.00201  -0.00073   1.89722
   A146       1.88631   0.00011   0.00241  -0.00564  -0.00323   1.88308
   A147       1.94938  -0.00062  -0.00178  -0.00098  -0.00276   1.94662
   A148       1.96037  -0.00051  -0.00251   0.00092  -0.00159   1.95878
   A149       1.86789   0.00117  -0.00060   0.01009   0.00949   1.87738
   A150       1.89379   0.00006   0.00192  -0.00504  -0.00312   1.89066
   A151       1.89688  -0.00000   0.00145  -0.00211  -0.00066   1.89623
   A152       1.89380  -0.00006   0.00168  -0.00287  -0.00120   1.89260
   A153       1.92741  -0.00027  -0.00110   0.00077  -0.00032   1.92708
   A154       1.91068   0.00018  -0.00027   0.00144   0.00118   1.91186
   A155       1.94617  -0.00061  -0.00301   0.00312   0.00012   1.94629
   A156       1.89237   0.00017   0.00209  -0.00309  -0.00101   1.89137
   A157       1.89402   0.00036   0.00117  -0.00128  -0.00009   1.89393
   A158       1.89204   0.00020   0.00128  -0.00119   0.00009   1.89213
    D1        2.53593   0.00025   0.00261  -0.01023  -0.00764   2.52829
    D2        0.42150  -0.00057  -0.00114  -0.00916  -0.01033   0.41117
    D3       -1.69767  -0.00091  -0.00120  -0.02110  -0.02226  -1.71993
    D4        0.96015  -0.00029  -0.00049  -0.01042  -0.01091   0.94924
    D5       -1.20522  -0.00039  -0.00068  -0.00943  -0.01011  -1.21533
    D6        3.04108  -0.00009  -0.00044  -0.00912  -0.00956   3.03152
    D7       -2.91657   0.00046  -0.00248   0.01903   0.01649  -2.90008
    D8        0.29039   0.00011  -0.00486   0.00513   0.00025   0.29064
    D9        1.67206   0.00028   0.00489  -0.00829  -0.00343   1.66863
   D10       -0.50999   0.00014   0.00523  -0.00751  -0.00231  -0.51231
   D11       -2.57402  -0.00024   0.00573  -0.01375  -0.00797  -2.58199
   D12       -2.44123  -0.00114   0.00934  -0.06137  -0.05206  -2.49329
   D13        1.59265  -0.00092   0.01025  -0.06496  -0.05470   1.53795
   D14       -0.45492  -0.00024   0.01230  -0.06315  -0.05083  -0.50575
   D15        1.09612  -0.00047  -0.00030  -0.00758  -0.00788   1.08824
   D16       -1.03631   0.00028   0.00031  -0.00096  -0.00065  -1.03696
   D17       -3.11295  -0.00010   0.00008  -0.00442  -0.00434  -3.11730
   D18       -3.11415  -0.00227  -0.00573  -0.06857  -0.07437   3.09467
   D19       -1.05182  -0.00080  -0.00032  -0.06957  -0.06987  -1.12170
   D20        1.04464  -0.00120  -0.00086  -0.06149  -0.06231   0.98234
   D21       -1.51280  -0.00232  -0.00809  -0.06781  -0.07595  -1.58875
   D22        0.42807  -0.00058  -0.00115  -0.07228  -0.07339   0.35468
   D23        2.49902  -0.00271  -0.00967  -0.07708  -0.08674   2.41228
   D24       -2.81992   0.00004   0.00100  -0.00549  -0.00449  -2.82441
   D25        1.37858  -0.00033   0.00129  -0.00983  -0.00853   1.37004
   D26       -0.74853   0.00011   0.00077  -0.00223  -0.00147  -0.75000
   D27        2.72892   0.00019  -0.00109   0.00763   0.00657   2.73548
   D28       -1.39277  -0.00020  -0.00237   0.00076  -0.00164  -1.39441
   D29        0.68211   0.00001   0.00023   0.00004   0.00027   0.68238
   D30       -3.12053  -0.00003   0.00088  -0.00115  -0.00028  -3.12082
   D31        1.08522  -0.00029   0.00046  -0.00315  -0.00268   1.08254
   D32       -1.04440   0.00040   0.00079   0.00365   0.00445  -1.03995
   D33        0.94690   0.00029  -0.00514   0.02891   0.02376   0.97067
   D34        3.05639   0.00043  -0.00632   0.03331   0.02701   3.08340
   D35       -1.20127   0.00033  -0.00675   0.03191   0.02514  -1.17613
   D36       -3.09133   0.00052  -0.00996   0.04540   0.03544  -3.05590
   D37        1.12150  -0.00001  -0.01048   0.04135   0.03087   1.15238
   D38       -1.01734   0.00088  -0.00980   0.04926   0.03946  -0.97788
   D39       -0.69627   0.00052   0.00096   0.01423   0.01521  -0.68106
   D40       -2.68299  -0.00056  -0.00289   0.01531   0.01242  -2.67057
   D41        1.45413   0.00071   0.00320   0.01327   0.01648   1.47061
   D42        2.73941   0.00097   0.00829   0.02530   0.03360   2.77300
   D43        0.75269  -0.00010   0.00445   0.02638   0.03081   0.78350
   D44       -1.39338   0.00116   0.01053   0.02434   0.03487  -1.35851
   D45       -0.35647   0.00025   0.00957   0.00151   0.01104  -0.34544
   D46        1.70314   0.00184   0.01268   0.00859   0.02122   1.72437
   D47       -2.39134   0.00137   0.01087   0.01059   0.02137  -2.36997
   D48        2.48686  -0.00097   0.00083  -0.00948  -0.00864   2.47821
   D49       -1.73672   0.00062   0.00395  -0.00239   0.00154  -1.73517
   D50        0.45199   0.00016   0.00213  -0.00040   0.00169   0.45368
   D51        1.25015  -0.00006  -0.00605  -0.00317  -0.00931   1.24084
   D52       -2.86125  -0.00008  -0.00578  -0.00699  -0.01286  -2.87411
   D53       -0.66071  -0.00068  -0.01397  -0.00484  -0.01884  -0.67954
   D54       -1.60016  -0.00030   0.00057   0.00868   0.00923  -1.59093
   D55        0.57163  -0.00033   0.00084   0.00485   0.00568   0.57731
   D56        2.77217  -0.00093  -0.00735   0.00701  -0.00030   2.77188
   D57       -0.55021   0.00159   0.01278  -0.03459  -0.02182  -0.57203
   D58       -2.54110  -0.00093   0.00753  -0.04169  -0.03422  -2.57532
   D59        1.53979  -0.00091   0.00269  -0.03903  -0.03634   1.50345
   D60        1.46148   0.00139   0.01350  -0.03727  -0.02371   1.43777
   D61       -0.52941  -0.00114   0.00826  -0.04437  -0.03611  -0.56552
   D62       -2.73170  -0.00112   0.00341  -0.04171  -0.03824  -2.76994
   D63       -2.59043   0.00149   0.00428  -0.01782  -0.01352  -2.60395
   D64        1.70186  -0.00104  -0.00096  -0.02492  -0.02592   1.67595
   D65       -0.50043  -0.00102  -0.00580  -0.02225  -0.02804  -0.52847
   D66        0.65754  -0.00013  -0.00670   0.03347   0.02680   0.68433
   D67       -1.50425   0.00019  -0.00534   0.03933   0.03400  -1.47025
   D68        2.68465   0.00002  -0.00730   0.03961   0.03234   2.71698
   D69       -1.35912   0.00013  -0.00783   0.03814   0.03030  -1.32883
   D70        2.76228   0.00045  -0.00646   0.04399   0.03750   2.79977
   D71        0.66799   0.00028  -0.00843   0.04428   0.03583   0.70382
   D72        2.68941   0.00031   0.00222   0.01801   0.02025   2.70965
   D73        0.52762   0.00063   0.00358   0.02387   0.02745   0.55507
   D74       -1.56667   0.00046   0.00161   0.02415   0.02579  -1.54088
   D75        2.84258   0.00006  -0.00549   0.00527  -0.00024   2.84234
   D76        0.80018   0.00007  -0.00449   0.00482   0.00030   0.80047
   D77       -1.46259   0.00017  -0.00311   0.00229  -0.00086  -1.46345
   D78       -1.42407   0.00007  -0.00670   0.00443  -0.00229  -1.42637
   D79        2.81671   0.00008  -0.00570   0.00398  -0.00176   2.81495
   D80        0.55394   0.00018  -0.00432   0.00145  -0.00292   0.55103
   D81        0.70704  -0.00006  -0.00835   0.01292   0.00453   0.71157
   D82       -1.33536  -0.00005  -0.00735   0.01247   0.00506  -1.33029
   D83        2.68506   0.00005  -0.00598   0.00994   0.00391   2.68896
   D84        3.03166  -0.00088  -0.00309   0.00175  -0.00134   3.03033
   D85        0.85191  -0.00005  -0.00111  -0.00026  -0.00136   0.85055
   D86       -1.33295   0.00072   0.00569   0.00523   0.01094  -1.32201
   D87        0.92236  -0.00066  -0.00179   0.00242   0.00065   0.92302
   D88       -1.25739   0.00017   0.00019   0.00041   0.00063  -1.25676
   D89        2.84094   0.00094   0.00699   0.00590   0.01293   2.85386
   D90       -1.18976  -0.00002  -0.00035  -0.00050  -0.00081  -1.19056
   D91        2.91368   0.00081   0.00163  -0.00250  -0.00083   2.91285
   D92        0.72882   0.00158   0.00843   0.00298   0.01146   0.74028
   D93        2.91954   0.00028  -0.00139  -0.00208  -0.00350   2.91604
   D94       -1.26471  -0.00047  -0.00297  -0.01232  -0.01531  -1.28002
   D95        0.82308   0.00032  -0.00053  -0.00912  -0.00966   0.81342
   D96       -1.25342   0.00026  -0.00151  -0.00415  -0.00568  -1.25911
   D97        0.84551  -0.00049  -0.00310  -0.01439  -0.01749   0.82802
   D98        2.93331   0.00030  -0.00065  -0.01119  -0.01184   2.92147
   D99        0.86071  -0.00034  -0.00099  -0.00954  -0.01057   0.85015
   D100       2.95965  -0.00109  -0.00258  -0.01978  -0.02238   2.93728
   D101      -1.23574  -0.00030  -0.00014  -0.01658  -0.01673  -1.25247
   D102       1.13627   0.00052  -0.00209   0.01980   0.01771   1.15398
   D103      -2.96107   0.00049  -0.00478   0.02583   0.02107  -2.94000
   D104      -0.90970   0.00042  -0.00128   0.02381   0.02253  -0.88717
   D105      -0.99747   0.00014  -0.00450   0.02421   0.01969  -0.97778
   D106       1.18837   0.00011  -0.00718   0.03024   0.02305   1.21143
   D107      -3.04344   0.00004  -0.00369   0.02822   0.02451  -3.01893
   D108      -3.01655   0.00050  -0.00348   0.02494   0.02148  -2.99507
   D109      -0.83071   0.00047  -0.00616   0.03097   0.02484  -0.80587
   D110       1.22067   0.00040  -0.00267   0.02895   0.02630   1.24696
   D111      -1.09468  -0.00022  -0.00970   0.03508   0.02538  -1.06931
   D112       3.10621  -0.00037  -0.01142   0.03751   0.02608   3.13229
   D113       1.01260  -0.00036  -0.01094   0.03607   0.02512   1.03772
   D114       1.04786   0.00046  -0.00640   0.03467   0.02827   1.07613
   D115      -1.03443   0.00030  -0.00813   0.03710   0.02897  -1.00546
   D116      -3.12803   0.00031  -0.00765   0.03566   0.02801  -3.10002
   D117       3.07528   0.00043  -0.00509   0.03149   0.02640   3.10168
   D118       0.99299   0.00028  -0.00682   0.03392   0.02710   1.02009
   D119      -1.10062   0.00029  -0.00634   0.03248   0.02614  -1.07448
   D120       3.04308  -0.00028  -0.00307   0.00579   0.00273   3.04581
   D121      -1.15649  -0.00026  -0.00548   0.01098   0.00550  -1.15099
   D122       0.97028  -0.00048  -0.00229   0.00369   0.00140   0.97168
   D123      -1.13475   0.00009  -0.00414   0.01271   0.00858  -1.12617
   D124       0.94886   0.00011  -0.00655   0.01790   0.01136   0.96022
   D125       3.07564  -0.00011  -0.00335   0.01061   0.00725   3.08289
   D126       0.83813   0.00023  -0.00159   0.00746   0.00588   0.84401
   D127       2.92174   0.00025  -0.00400   0.01265   0.00866   2.93040
   D128      -1.23467   0.00003  -0.00081   0.00536   0.00455  -1.23012
   D129      -0.88415  -0.00005   0.00056  -0.00527  -0.00472  -0.88887
   D130      -3.05352  -0.00025  -0.00043  -0.00256  -0.00300  -3.05652
   D131       1.20992   0.00000   0.00137  -0.00423  -0.00286   1.20706
   D132      -3.03912  -0.00014  -0.00028  -0.00541  -0.00570  -3.04482
   D133       1.07470  -0.00034  -0.00126  -0.00271  -0.00398   1.07072
   D134      -0.94505  -0.00009   0.00053  -0.00437  -0.00384  -0.94889
   D135       1.25528  -0.00017  -0.00144  -0.00167  -0.00312   1.25215
   D136      -0.91409  -0.00038  -0.00242   0.00103  -0.00140  -0.91549
   D137      -2.93383  -0.00012  -0.00063  -0.00064  -0.00126  -2.93510
   D138       1.56972   0.00004   0.00209  -0.00174   0.00032   1.57004
   D139      -0.52612  -0.00016   0.00026   0.00243   0.00269  -0.52343
   D140      -2.66173   0.00022   0.00057   0.00819   0.00879  -2.65294
   D141      -1.50449  -0.00014  -0.00028  -0.01586  -0.01619  -1.52068
   D142       2.68286  -0.00035  -0.00210  -0.01169  -0.01382   2.66904
   D143       0.54725   0.00003  -0.00179  -0.00593  -0.00772   0.53953
   D144       1.17034  -0.00011  -0.00798   0.01596   0.00796   1.17830
   D145      -0.95834   0.00003  -0.00498   0.01181   0.00683  -0.95151
   D146      -3.03087   0.00016  -0.00563   0.01419   0.00856  -3.02232
   D147      -3.04848  -0.00023  -0.00485   0.00716   0.00231  -3.04618
   D148       1.10602  -0.00009  -0.00185   0.00301   0.00117   1.10720
   D149      -0.96651   0.00004  -0.00250   0.00540   0.00290  -0.96361
   D150      -0.95579  -0.00043  -0.00427   0.00476   0.00049  -0.95530
   D151      -3.08447  -0.00029  -0.00126   0.00061  -0.00064  -3.08511
   D152       1.12618  -0.00017  -0.00191   0.00300   0.00108   1.12727
   D153       0.87990   0.00043   0.01272  -0.03530  -0.02259   0.85731
   D154      -1.28394  -0.00014   0.01303  -0.03818  -0.02517  -1.30911
   D155       2.96449  -0.00046   0.00851  -0.03775  -0.02923   2.93525
   D156      -1.15071   0.00026   0.00697  -0.02424  -0.01726  -1.16797
   D157       2.96864  -0.00030   0.00728  -0.02712  -0.01985   2.94879
   D158       0.93388  -0.00063   0.00276  -0.02668  -0.02391   0.90997
   D159       3.02136   0.00070   0.00788  -0.02276  -0.01489   3.00646
   D160       0.85752   0.00014   0.00818  -0.02564  -0.01748   0.84004
   D161      -1.17724  -0.00019   0.00367  -0.02520  -0.02154  -1.19878
   D162      -0.84191  -0.00085  -0.00960   0.00158  -0.00802  -0.84993
   D163       1.12985  -0.00047  -0.00877   0.00332  -0.00544   1.12441
   D164      -2.93008   0.00010  -0.00425  -0.00378  -0.00809  -2.93816
   D165      -2.92211  -0.00138  -0.01018   0.00046  -0.00965  -2.93177
   D166      -0.95036  -0.00100  -0.00935   0.00219  -0.00707  -0.95743
   D167       1.27290  -0.00043  -0.00483  -0.00491  -0.00972   1.26318
   D168       1.21413  -0.00065  -0.00769   0.00689  -0.00072   1.21340
   D169      -3.09730  -0.00027  -0.00687   0.00862   0.00186  -3.09544
   D170      -0.87404   0.00030  -0.00235   0.00152  -0.00079  -0.87483
   D171       1.23301   0.00042  -0.00333  -0.01932  -0.02269   1.21032
   D172      -0.78207   0.00038  -0.00220  -0.01936  -0.02157  -0.80364
   D173      -2.85272   0.00104  -0.00140  -0.00831  -0.00973  -2.86245
   D174      -2.99765  -0.00060  -0.00666  -0.02672  -0.03337  -3.03101
   D175       1.27046  -0.00063  -0.00553  -0.02676  -0.03225   1.23821
   D176      -0.80019   0.00002  -0.00474  -0.01571  -0.02041  -0.82060
   D177      -0.81885  -0.00089  -0.00579  -0.03200  -0.03782  -0.85668
   D178      -2.83393  -0.00092  -0.00467  -0.03204  -0.03671  -2.87064
   D179       1.37861  -0.00027  -0.00387  -0.02099  -0.02487   1.35374
   D180       1.60854  -0.00140  -0.00273   0.00373   0.00102   1.60956
   D181      -2.70624  -0.00140  -0.00244   0.00109  -0.00131  -2.70755
   D182      -0.53815  -0.00122   0.00115  -0.00495  -0.00378  -0.54193
   D183      -0.42048   0.00087   0.00546   0.00852   0.01396  -0.40653
   D184       1.54792   0.00086   0.00575   0.00588   0.01162   1.55955
   D185      -2.56717   0.00105   0.00933  -0.00016   0.00915  -2.55802
   D186      -2.63112   0.00005  -0.00135   0.01481   0.01345  -2.61767
   D187      -0.66271   0.00005  -0.00105   0.01217   0.01112  -0.65160
   D188       1.50537   0.00023   0.00253   0.00613   0.00865   1.51402
   D189      -0.41328   0.00000  -0.00523   0.01740   0.01218  -0.40110
   D190       1.66391  -0.00003  -0.00123   0.00756   0.00633   1.67024
   D191      -2.52499  -0.00038  -0.00219   0.00418   0.00201  -2.52298
   D192      -2.42571   0.00010  -0.00631   0.01982   0.01349  -2.41222
   D193      -0.34852   0.00006  -0.00232   0.00998   0.00764  -0.34088
   D194       1.74577  -0.00028  -0.00327   0.00660   0.00332   1.74909
   D195       1.97343   0.00038  -0.00752   0.02266   0.01515   1.98858
   D196      -2.23257   0.00034  -0.00352   0.01282   0.00930  -2.22326
   D197      -0.13828  -0.00000  -0.00448   0.00944   0.00498  -0.13330
   D198       2.99828   0.00025   0.00447  -0.00836  -0.00390   2.99437
   D199       0.92252   0.00032   0.00449  -0.00932  -0.00483   0.91770
   D200      -1.22652  -0.00004  -0.00082  -0.00048  -0.00130  -1.22783
   D201      -1.29659   0.00025   0.00584  -0.00866  -0.00284  -1.29943
   D202       2.91085   0.00032   0.00587  -0.00962  -0.00376   2.90708
   D203       0.76180  -0.00004   0.00056  -0.00079  -0.00024   0.76156
   D204       0.64175  -0.00001   0.00308  -0.00449  -0.00141   0.64034
   D205      -1.43400   0.00006   0.00310  -0.00545  -0.00233  -1.43633
   D206       2.70014  -0.00030  -0.00221   0.00339   0.00119   2.70133
   D207      -0.97841   0.00010  -0.00068   0.01079   0.01011  -0.96830
   D208       1.17586   0.00015  -0.00571   0.01822   0.01251   1.18837
   D209      -3.08987   0.00033  -0.00144   0.01207   0.01062  -3.07925
   D210       1.07445   0.00013   0.00025   0.00717   0.00741   1.08186
   D211      -3.05447   0.00019  -0.00478   0.01459   0.00981  -3.04466
   D212      -1.03702   0.00036  -0.00052   0.00844   0.00792  -1.02910
   D213      -3.03838  -0.00107  -0.00396   0.00222  -0.00173  -3.04011
   D214      -0.88412  -0.00101  -0.00899   0.00965   0.00067  -0.88345
   D215       1.13334  -0.00084  -0.00473   0.00350  -0.00122   1.13211
   D216       1.03837   0.00002   0.00297  -0.00261   0.00037   1.03874
   D217      -1.07988  -0.00033   0.00330   0.00060   0.00396  -1.07591
   D218      -3.13224  -0.00008   0.00120   0.00596   0.00716  -3.12508
   D219      -1.00203   0.00003   0.00238  -0.00496  -0.00256  -1.00459
   D220      -3.12028  -0.00032   0.00271  -0.00175   0.00104  -3.11925
   D221       1.11054  -0.00007   0.00061   0.00361   0.00424   1.11477
   D222      -3.13851   0.00093   0.00690  -0.00454   0.00235  -3.13616
   D223       1.02642   0.00058   0.00724  -0.00134   0.00594   1.03237
   D224      -1.02594   0.00083   0.00513   0.00402   0.00914  -1.01680
   D225      -1.08852  -0.00073  -0.00807  -0.03383  -0.04190  -1.13042
   D226       1.07668  -0.00010  -0.00903  -0.02828  -0.03733   1.03935
   D227       3.11702  -0.00032  -0.00503  -0.04155  -0.04659   3.07043
   D228       0.94022  -0.00038  -0.00787  -0.02271  -0.03054   0.90968
   D229       3.10542   0.00025  -0.00883  -0.01716  -0.02597   3.07945
   D230      -1.13743   0.00003  -0.00483  -0.03043  -0.03523  -1.17266
   D231       3.10485  -0.00093  -0.00960  -0.02800  -0.03762   3.06723
   D232      -1.01314  -0.00030  -0.01057  -0.02246  -0.03305  -1.04619
   D233       1.02720  -0.00051  -0.00657  -0.03572  -0.04231   0.98489
   D234       2.34897   0.00196   0.01017   0.03279   0.04295   2.39192
   D235      -1.83183   0.00231   0.00903   0.03214   0.04117  -1.79065
   D236       0.23336   0.00165   0.00987   0.02751   0.03739   0.27075
   D237       0.11109   0.00028   0.00601   0.02122   0.02723   0.13832
   D238       2.21349   0.00063   0.00487   0.02057   0.02545   2.23894
   D239      -2.00451  -0.00003   0.00571   0.01594   0.02167  -1.98284
   D240      -1.87842  -0.00032   0.00052   0.03281   0.03331  -1.84511
   D241       0.22397   0.00003  -0.00062   0.03215   0.03153   0.25550
   D242       2.28916  -0.00063   0.00022   0.02753   0.02775   2.31691
   D243      -0.42894  -0.00005   0.00393  -0.01063  -0.00672  -0.43565
   D244      -2.50388  -0.00019   0.00644  -0.01798  -0.01155  -2.51543
   D245       1.65037  -0.00041   0.00247  -0.00994  -0.00752   1.64285
   D246      -2.56263  -0.00002   0.00676  -0.01930  -0.01254  -2.57517
   D247       1.64561  -0.00015   0.00927  -0.02665  -0.01737   1.62825
   D248      -0.48333  -0.00037   0.00530  -0.01861  -0.01334  -0.49667
   D249       1.65694   0.00011   0.00394  -0.01388  -0.00994   1.64700
   D250      -0.41800  -0.00002   0.00645  -0.02123  -0.01477  -0.43277
   D251      -2.54694  -0.00025   0.00247  -0.01318  -0.01074  -2.55768
   D252      -1.72445   0.00022   0.00020  -0.00425  -0.00404  -1.72849
   D253       0.37231  -0.00026  -0.00106  -0.01244  -0.01348   0.35883
   D254       2.48364  -0.00003  -0.00105  -0.00754  -0.00858   2.47506
   D255       2.58405   0.00046   0.00164  -0.00415  -0.00249   2.58156
   D256      -1.60238  -0.00002   0.00038  -0.01235  -0.01193  -1.61431
   D257       0.50896   0.00021   0.00040  -0.00744  -0.00703   0.50192
   D258       0.42512   0.00018   0.00053  -0.00297  -0.00244   0.42267
   D259       2.52188  -0.00030  -0.00074  -0.01117  -0.01188   2.51000
   D260      -1.64998  -0.00007  -0.00072  -0.00626  -0.00698  -1.65696
         Item               Value     Threshold  Converged?
 Maximum Force            0.005002     0.000450     NO 
 RMS     Force            0.000869     0.000300     NO 
 Maximum Displacement     0.419670     0.001800     NO 
 RMS     Displacement     0.048973     0.001200     NO 
 Predicted change in Energy=-1.595975D-03
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C25H39NO9
 Framework group  C1[X(C25H39NO9)]
 Deg. of freedom   216
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -0.314033   -2.551865    1.379043
      2          1           0       -0.937399   -3.134962    0.909132
      3          8           0        5.280466   -1.051131   -0.853196
      4          1           0        5.392870   -0.877592    0.099124
      5          8           0        2.163933    0.609074    1.641150
      6          8           0        0.766829    3.419661   -0.081827
      7          8           0       -1.734528   -2.557647   -0.855410
      8          1           0       -0.984240   -2.689773   -1.464159
      9          8           0        0.968617   -2.474558   -1.272090
     10          8           0       -4.663337    0.195873    1.177313
     11          8           0       -3.861560   -0.441153   -1.907564
     12          8           0        4.172279   -0.260492    1.569950
     13          7           0       -0.075553   -0.240912    1.505608
     14          6           0       -2.788393   -1.106071    0.648152
     15          1           0       -3.591323   -1.618070    0.106417
     16          1           0       -2.664090   -1.628024    1.607088
     17          6           0        0.777744    1.038852   -0.374287
     18          6           0       -0.450700   -0.353340    2.909787
     19          1           0       -1.369371   -0.949882    2.977632
     20          1           0       -0.718155    0.663585    3.247831
     21          6           0       -2.809715    0.426328   -1.627926
     22          1           0       -2.687735    1.128576   -2.481232
     23          6           0        3.174347    0.080254    0.967242
     24          6           0        2.944683    2.506612   -0.553929
     25          1           0        3.167599    2.626812    0.518154
     26          1           0        3.301549    3.424353   -1.049627
     27          6           0       -0.231686   -1.380031    0.608586
     28          6           0       -1.544615   -1.279780   -0.239276
     29          6           0       -0.659020    1.101867   -0.962429
     30          1           0       -0.512057    1.568012   -1.950197
     31          6           0        0.771467    0.817581    1.138160
     32          1           0        0.504654    1.725176    1.692790
     33          6           0        3.061961   -0.016981   -0.554213
     34          6           0        1.057246   -1.491230   -0.261889
     35          1           0        1.793332   -1.836222    0.485521
     36          6           0       -1.694055    1.978009   -0.205498
     37          1           0       -1.431526    2.132702    0.849661
     38          1           0       -1.751067    2.977542   -0.657916
     39          6           0        3.639454    1.289791   -1.133530
     40          1           0        4.722495    1.314677   -0.947197
     41          1           0        3.503131    1.256687   -2.230083
     42          6           0       -3.031101    1.235531   -0.344456
     43          1           0       -3.878665    1.929587   -0.447779
     44          6           0        1.568524   -0.178051   -0.903568
     45          1           0        1.460783   -0.267752   -1.996563
     46          6           0       -3.292121    0.315931    0.872073
     47          1           0       -2.782061    0.761656    1.749479
     48          6           0        3.904203   -1.206734   -1.068596
     49          1           0        3.545033   -2.148015   -0.613145
     50          1           0        3.740402   -1.290506   -2.156364
     51          6           0        1.441059    2.392570   -0.763893
     52          1           0        1.268062    2.492936   -1.853939
     53          6           0       -1.425223   -0.191141   -1.323396
     54          1           0       -0.964643   -0.658562   -2.207613
     55          6           0       -3.733954   -1.144499   -3.107151
     56          1           0       -4.659908   -1.720690   -3.253825
     57          1           0       -2.884005   -1.850671   -3.080575
     58          1           0       -3.602059   -0.457000   -3.967540
     59          6           0        1.409349   -3.774826   -0.951229
     60          1           0        1.579238   -4.298987   -1.902858
     61          1           0        0.666476   -4.334116   -0.357956
     62          1           0        2.355285   -3.742598   -0.383073
     63          6           0       -5.198272    1.263736    1.895497
     64          1           0       -6.258953    1.039795    2.086593
     65          1           0       -5.142381    2.222373    1.341972
     66          1           0       -4.682872    1.401269    2.868232
     67          6           0        0.601526    4.607807   -0.796622
     68          1           0       -0.015748    4.453974   -1.704430
     69          1           0        1.569156    5.049720   -1.104276
     70          1           0        0.086267    5.322672   -0.137880
     71          6           0        0.602986   -0.948510    3.840363
     72          1           0        0.846799   -1.978024    3.535803
     73          1           0        0.211895   -0.974430    4.872351
     74          1           0        1.528616   -0.353954    3.834401
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.1889071           0.1081892           0.0972709
 Standard basis: def2SVPP (5D, 7F)
 There are   603 symmetry adapted cartesian basis functions of A   symmetry.
 There are   568 symmetry adapted basis functions of A   symmetry.
   568 basis functions,  1031 primitive gaussians,   603 cartesian basis functions
   134 alpha electrons      134 beta electrons
       nuclear repulsion energy      4771.6856117463 Hartrees.
 NAtoms=   74 NActive=   74 NUniq=   74 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Nuclear repulsion after empirical dispersion term =     4771.5884597668 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : C-PCM.
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : On-the-fly selection.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   74.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Chloroform, Eps=   4.711300 Eps(inf)=   2.090627
 ------------------------------------------------------------------------------
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   41616 NPrTT=  166748 LenC2=   38204 LenP2D=  100341.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   568 RedAO= T EigKep=  2.98D-04  NBF=   568
 NBsUse=   568 1.00D-06 EigRej= -1.00D+00 NBFU=   568
 Initial guess from the checkpoint file:  "checkpoint.chk"
 B after Tr=     0.000000   -0.000000   -0.000000
         Rot=    0.999989    0.003368    0.001208   -0.002965 Ang=   0.53 deg.
 ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor= 4639 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor= 4639 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Inv3:  Mode=1 IEnd=    42210003.
 Iteration    1 A*A^-1 deviation from unit magnitude is 9.21D-15 for   3741.
 Iteration    1 A*A^-1 deviation from orthogonality  is 7.11D-15 for   3741    930.
 Iteration    1 A^-1*A deviation from unit magnitude is 9.21D-15 for   3741.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.89D-15 for   3749    258.
 Error on total polarization charges =  0.00897
 SCF Done:  E(RwB97XD) =  -1706.07776900     A.U. after   11 cycles
            NFock= 11  Conv=0.55D-08     -V/T= 2.0094
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   41616 NPrTT=  166748 LenC2=   38204 LenP2D=  100341.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8           0.000746486   -0.001293744   -0.000650087
      2        1          -0.000031326   -0.000489881   -0.000412371
      3        8           0.001138627   -0.000305043   -0.000822853
      4        1           0.000962687    0.000974519   -0.000941261
      5        8          -0.000708062    0.000210350    0.000937943
      6        8           0.000198661    0.001782661   -0.000192301
      7        8           0.000004493   -0.001326537    0.001005067
      8        1          -0.001052991    0.001635237    0.001326967
      9        8           0.001871606   -0.000311207    0.000215444
     10        8          -0.000230058    0.000551522   -0.001671406
     11        8           0.000999276    0.001519663    0.000741688
     12        8           0.001456037   -0.001288781   -0.000506262
     13        7           0.000030531   -0.000594352    0.000698144
     14        6           0.000593736   -0.000592726   -0.002296542
     15        1           0.000294987    0.000422238   -0.000389539
     16        1          -0.000181720   -0.000027139    0.000089451
     17        6          -0.000274459    0.000181825    0.000571921
     18        6           0.000750013   -0.000098212    0.000456553
     19        1          -0.000167732    0.000094475    0.000114625
     20        1          -0.000199701   -0.000189022    0.000475849
     21        6          -0.000174475   -0.000795555    0.000842727
     22        1           0.000170653    0.000220668    0.000153110
     23        6          -0.002634547    0.000591630   -0.000278513
     24        6           0.000352294   -0.000416914    0.000491564
     25        1          -0.000045482    0.000482174    0.000044114
     26        1          -0.000314756   -0.000470138   -0.000174133
     27        6           0.000321048   -0.001249122   -0.002202630
     28        6          -0.003249980    0.001097899    0.000769298
     29        6          -0.000906653   -0.001348785   -0.000968728
     30        1           0.000139536    0.000065970    0.000237747
     31        6          -0.000850992    0.000942916    0.001043957
     32        1           0.001056065    0.000013648   -0.000787033
     33        6          -0.000693730   -0.001092835    0.001474289
     34        6           0.000525377    0.002562442   -0.001523910
     35        1           0.000256493    0.000154773   -0.000247336
     36        6           0.001171016    0.000020706    0.000308165
     37        1           0.000335327    0.000073340   -0.000344636
     38        1           0.000418642   -0.000424574   -0.000030281
     39        6          -0.000723830    0.000466308   -0.001615292
     40        1          -0.000016331   -0.000149660    0.000660250
     41        1           0.000082333   -0.000165567   -0.000057512
     42        6           0.000929402    0.000313861   -0.000574751
     43        1           0.000054099   -0.000279709   -0.000219035
     44        6           0.000026001   -0.000034873    0.000503084
     45        1           0.000504720   -0.000058405    0.000323523
     46        6          -0.001334166    0.000067174    0.001085755
     47        1           0.000246965   -0.000026780   -0.000370180
     48        6           0.000185572    0.000102994    0.001389180
     49        1          -0.000846586   -0.001253398    0.001288323
     50        1          -0.001036544   -0.000701082    0.000265022
     51        6          -0.001127757   -0.000325374   -0.000242212
     52        1           0.000386440   -0.000120789    0.000186219
     53        6          -0.001759764    0.001457268   -0.000119937
     54        1           0.000566845   -0.000540424    0.000029072
     55        6          -0.000488242   -0.001153948   -0.001570217
     56        1           0.000554171    0.000269024   -0.000063643
     57        1          -0.000293521    0.000149738   -0.000153493
     58        1           0.000097694   -0.000411632    0.000033073
     59        6           0.001313501    0.001464492   -0.000614769
     60        1          -0.000205875   -0.000272371   -0.000431727
     61        1           0.000420625    0.000565603   -0.000009777
     62        1          -0.000566221    0.000407281   -0.000513375
     63        6           0.000777854    0.000026993    0.001546197
     64        1           0.000158571    0.000345437   -0.000327012
     65        1           0.000283415   -0.000477221    0.000112152
     66        1          -0.000289683    0.000235888    0.000333162
     67        6           0.000375863   -0.001676944    0.000707049
     68        1           0.000167303    0.000065559   -0.000498386
     69        1          -0.000073172   -0.000205956    0.000215341
     70        1           0.000107491    0.000412415    0.000260934
     71        6          -0.000462759    0.000568399    0.000651470
     72        1          -0.000004836   -0.000247385   -0.000330899
     73        1          -0.000056448    0.000366723    0.000110781
     74        1          -0.000030061   -0.000467726    0.000452823
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.003249980 RMS     0.000796434

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.003941883 RMS     0.000821479
 Search for a local minimum.
 Step number   7 out of a maximum of  444
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    5    6    7
 DE= -4.13D-04 DEPred=-1.60D-03 R= 2.59D-01
 Trust test= 2.59D-01 RLast= 3.59D-01 DXMaxT set to 1.11D+00
 ITU=  0  1  1  0  0  1  0
     Eigenvalues ---    0.00238   0.00357   0.00451   0.00511   0.00606
     Eigenvalues ---    0.00665   0.00724   0.00768   0.00835   0.01046
     Eigenvalues ---    0.01121   0.01196   0.01207   0.01255   0.01266
     Eigenvalues ---    0.01295   0.01301   0.01377   0.01406   0.01417
     Eigenvalues ---    0.01453   0.01482   0.01504   0.01527   0.01867
     Eigenvalues ---    0.02029   0.02225   0.02427   0.02644   0.02893
     Eigenvalues ---    0.03069   0.03321   0.03716   0.03742   0.03818
     Eigenvalues ---    0.03906   0.03984   0.04035   0.04083   0.04172
     Eigenvalues ---    0.04300   0.04355   0.04496   0.04590   0.04637
     Eigenvalues ---    0.04743   0.04758   0.04865   0.04950   0.05011
     Eigenvalues ---    0.05117   0.05286   0.05324   0.05362   0.05383
     Eigenvalues ---    0.05450   0.05537   0.05586   0.05605   0.05687
     Eigenvalues ---    0.05759   0.05778   0.05782   0.05913   0.06219
     Eigenvalues ---    0.06412   0.06847   0.06930   0.07088   0.07157
     Eigenvalues ---    0.07230   0.07384   0.07606   0.07702   0.07859
     Eigenvalues ---    0.07993   0.08034   0.08119   0.08630   0.08697
     Eigenvalues ---    0.08897   0.08960   0.09310   0.09845   0.09918
     Eigenvalues ---    0.09947   0.09990   0.10022   0.10075   0.10192
     Eigenvalues ---    0.10404   0.10430   0.10455   0.10480   0.10491
     Eigenvalues ---    0.10715   0.10900   0.11371   0.11746   0.11947
     Eigenvalues ---    0.12850   0.13228   0.14036   0.14099   0.14646
     Eigenvalues ---    0.14775   0.15151   0.15762   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16008   0.16075   0.16462   0.16931
     Eigenvalues ---    0.17132   0.18014   0.18210   0.18920   0.20591
     Eigenvalues ---    0.21765   0.22030   0.22096   0.22361   0.23944
     Eigenvalues ---    0.24085   0.24566   0.24706   0.25000   0.25001
     Eigenvalues ---    0.25053   0.25192   0.25348   0.25559   0.25664
     Eigenvalues ---    0.25979   0.26090   0.26412   0.26642   0.27020
     Eigenvalues ---    0.27759   0.27875   0.27993   0.28159   0.28246
     Eigenvalues ---    0.28709   0.28867   0.29197   0.29659   0.30093
     Eigenvalues ---    0.31740   0.33592   0.35430   0.36828   0.39062
     Eigenvalues ---    0.40002   0.40443   0.40657   0.41113   0.42007
     Eigenvalues ---    0.42240   0.42414   0.42705   0.42819   0.43376
     Eigenvalues ---    0.43791   0.51131   0.51369   0.51378   0.51381
     Eigenvalues ---    0.51389   0.51391   0.51396   0.51400   0.51740
     Eigenvalues ---    0.53298   0.53331   0.53364   0.53371   0.53374
     Eigenvalues ---    0.53375   0.53378   0.53382   0.53386   0.53389
     Eigenvalues ---    0.53499   0.53636   0.54287   0.55330   0.55431
     Eigenvalues ---    0.55441   0.55456   0.55457   0.55464   0.55480
     Eigenvalues ---    0.55485   0.55505   0.55509   0.55517   0.55518
     Eigenvalues ---    0.55557   0.55562   0.73139   0.97014   1.00961
     Eigenvalues ---    1.01026
 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     7    6
 RFO step:  Lambda=-1.87146534D-03.
 DidBck=F Rises=F RFO-DIIS coefs:    0.95065    0.04935
 Iteration  1 RMS(Cart)=  0.04104554 RMS(Int)=  0.00051094
 Iteration  2 RMS(Cart)=  0.00102160 RMS(Int)=  0.00001570
 Iteration  3 RMS(Cart)=  0.00000074 RMS(Int)=  0.00001569
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.84130   0.00025   0.00032  -0.00383  -0.00351   1.83778
    R2        2.65477  -0.00157  -0.00027   0.00055   0.00028   2.65504
    R3        1.84155  -0.00037   0.00032  -0.00416  -0.00384   1.83771
    R4        2.64879  -0.00274  -0.00016  -0.00243  -0.00258   2.64621
    R5        2.50326   0.00125   0.00004   0.00021   0.00026   2.50351
    R6        2.82540   0.00169  -0.00018   0.00332   0.00313   2.82853
    R7        2.65553   0.00096   0.00040  -0.00301  -0.00261   2.65292
    R8        2.63882   0.00157   0.00019  -0.00077  -0.00058   2.63824
    R9        1.84281  -0.00099   0.00036  -0.00485  -0.00449   1.83833
   R10        2.70477  -0.00189  -0.00012  -0.00158  -0.00170   2.70307
   R11        2.66933   0.00058   0.00042  -0.00318  -0.00275   2.66658
   R12        2.66438   0.00095   0.00022  -0.00138  -0.00116   2.66322
   R13        2.66433   0.00096   0.00013  -0.00037  -0.00024   2.66409
   R14        2.63363   0.00187   0.00027  -0.00119  -0.00092   2.63271
   R15        2.63011   0.00130   0.00018  -0.00060  -0.00042   2.62970
   R16        2.63885   0.00208   0.00020  -0.00018   0.00001   2.63886
   R17        2.29525  -0.00168  -0.00001  -0.00064  -0.00064   2.29460
   R18        2.75479   0.00099   0.00015  -0.00021  -0.00005   2.75473
   R19        2.75577   0.00270   0.00029   0.00094   0.00122   2.75700
   R20        2.65429  -0.00011   0.00002  -0.00166  -0.00167   2.65261
   R21        2.07036   0.00056  -0.00015   0.00182   0.00167   2.07203
   R22        2.07650   0.00009  -0.00003   0.00022   0.00019   2.07669
   R23        2.90593   0.00028   0.00024  -0.00300  -0.00276   2.90317
   R24        2.88205   0.00044   0.00024  -0.00171  -0.00146   2.88059
   R25        2.93618   0.00168   0.00031   0.00164   0.00195   2.93813
   R26        2.88856   0.00052   0.00013  -0.00051  -0.00041   2.88815
   R27        2.91920  -0.00007   0.00009   0.00047   0.00058   2.91978
   R28        2.94235   0.00055  -0.00019   0.00295   0.00275   2.94510
   R29        2.07390  -0.00007  -0.00006   0.00030   0.00025   2.07415
   R30        2.08722   0.00027  -0.00011   0.00127   0.00116   2.08838
   R31        2.88482   0.00084   0.00026  -0.00130  -0.00104   2.88378
   R32        2.10105  -0.00014  -0.00018   0.00176   0.00158   2.10263
   R33        2.89758  -0.00072  -0.00009  -0.00004  -0.00014   2.89745
   R34        2.92195   0.00116  -0.00002   0.00211   0.00208   2.92403
   R35        2.88882  -0.00019  -0.00027   0.00133   0.00107   2.88989
   R36        2.08171   0.00032  -0.00013   0.00146   0.00133   2.08304
   R37        2.08326   0.00028  -0.00011   0.00120   0.00110   2.08436
   R38        2.86547   0.00054   0.00031  -0.00298  -0.00267   2.86281
   R39        2.87709  -0.00005  -0.00020   0.00184   0.00163   2.87872
   R40        2.95952  -0.00337  -0.00051  -0.00136  -0.00187   2.95765
   R41        2.94666  -0.00347  -0.00021  -0.00197  -0.00219   2.94448
   R42        2.91208   0.00040   0.00008  -0.00119  -0.00112   2.91096
   R43        2.08263  -0.00008  -0.00010   0.00095   0.00085   2.08348
   R44        2.93478   0.00163   0.00032   0.00080   0.00112   2.93590
   R45        2.92098   0.00082  -0.00000   0.00167   0.00165   2.92263
   R46        2.07227  -0.00011  -0.00007   0.00046   0.00039   2.07266
   R47        2.91334  -0.00054   0.00001  -0.00079  -0.00077   2.91257
   R48        2.91431   0.00290   0.00034   0.00185   0.00220   2.91651
   R49        2.92112  -0.00090  -0.00005  -0.00094  -0.00098   2.92014
   R50        2.08681  -0.00026  -0.00019   0.00164   0.00144   2.08826
   R51        2.92608   0.00335   0.00048   0.00397   0.00448   2.93056
   R52        2.07544  -0.00034  -0.00013   0.00076   0.00064   2.07608
   R53        2.07612   0.00054  -0.00011   0.00143   0.00132   2.07744
   R54        2.90199   0.00048   0.00024  -0.00114  -0.00088   2.90111
   R55        2.07725   0.00033  -0.00006   0.00074   0.00068   2.07794
   R56        2.08907   0.00017  -0.00013   0.00140   0.00127   2.09034
   R57        2.07935   0.00002  -0.00008   0.00081   0.00072   2.08007
   R58        2.92373   0.00038  -0.00006   0.00263   0.00258   2.92631
   R59        2.08238  -0.00008  -0.00011   0.00098   0.00087   2.08326
   R60        2.09468  -0.00043  -0.00019   0.00152   0.00132   2.09600
   R61        2.08937  -0.00144  -0.00013  -0.00006  -0.00019   2.08917
   R62        2.08478  -0.00005  -0.00014   0.00128   0.00114   2.08592
   R63        2.09427   0.00011  -0.00017   0.00181   0.00165   2.09592
   R64        2.08081   0.00006  -0.00011   0.00107   0.00096   2.08177
   R65        2.07947   0.00045  -0.00009   0.00107   0.00098   2.08045
   R66        2.08881   0.00032  -0.00014   0.00146   0.00132   2.09013
   R67        2.09608   0.00042  -0.00014   0.00173   0.00158   2.09766
   R68        2.07802   0.00054  -0.00008   0.00102   0.00094   2.07896
   R69        2.08439   0.00063  -0.00011   0.00143   0.00132   2.08572
   R70        2.08610   0.00014  -0.00012   0.00114   0.00102   2.08712
   R71        2.08017   0.00044  -0.00009   0.00106   0.00097   2.08114
   R72        2.09453   0.00056  -0.00015   0.00191   0.00176   2.09629
   R73        2.09646   0.00049  -0.00017   0.00198   0.00182   2.09828
   R74        2.09479   0.00047  -0.00014   0.00175   0.00161   2.09640
   R75        2.09261   0.00027  -0.00013   0.00139   0.00126   2.09387
   R76        2.07910   0.00039  -0.00008   0.00096   0.00088   2.07998
   R77        2.08050   0.00022  -0.00010   0.00098   0.00088   2.08138
   R78        2.08609   0.00037  -0.00009   0.00105   0.00097   2.08706
   R79        2.07898   0.00060  -0.00009   0.00127   0.00118   2.08015
    A1        1.84646  -0.00069  -0.00104   0.00547   0.00443   1.85089
    A2        1.85792  -0.00283  -0.00116   0.00029  -0.00087   1.85705
    A3        2.20795  -0.00002  -0.00012   0.00065   0.00054   2.20849
    A4        2.01555   0.00022  -0.00007   0.00179   0.00172   2.01727
    A5        1.86251  -0.00078  -0.00089   0.00368   0.00280   1.86531
    A6        2.04838   0.00288   0.00026   0.00419   0.00445   2.05282
    A7        2.00383  -0.00051  -0.00009   0.00058   0.00049   2.00431
    A8        2.00146   0.00028   0.00010   0.00043   0.00053   2.00199
    A9        2.09984   0.00235   0.00005   0.00507   0.00513   2.10497
   A10        2.05476  -0.00237   0.00024  -0.00812  -0.00786   2.04690
   A11        2.08553   0.00007  -0.00004   0.00102   0.00095   2.08648
   A12        1.86757   0.00002   0.00015  -0.00137  -0.00124   1.86633
   A13        1.82826   0.00022   0.00007   0.00135   0.00143   1.82969
   A14        1.84032  -0.00003   0.00023  -0.00136  -0.00111   1.83921
   A15        1.93742  -0.00042  -0.00025   0.00177   0.00155   1.93897
   A16        1.93063  -0.00023  -0.00026   0.00273   0.00250   1.93313
   A17        2.04564   0.00047   0.00012  -0.00334  -0.00329   2.04235
   A18        1.95693   0.00103   0.00006   0.00630   0.00635   1.96329
   A19        1.95586  -0.00143   0.00004  -0.00591  -0.00588   1.94998
   A20        1.83792   0.00002  -0.00019   0.00284   0.00267   1.84059
   A21        1.79988   0.00036   0.00003  -0.00053  -0.00050   1.79938
   A22        1.95540  -0.00030   0.00027  -0.00624  -0.00597   1.94943
   A23        1.96176   0.00032  -0.00019   0.00339   0.00320   1.96496
   A24        1.89324   0.00009  -0.00029   0.00449   0.00420   1.89744
   A25        1.86097   0.00017  -0.00026   0.00136   0.00109   1.86206
   A26        2.02597  -0.00004   0.00048  -0.00443  -0.00395   2.02201
   A27        1.85338   0.00017   0.00011  -0.00021  -0.00010   1.85328
   A28        1.90517   0.00011  -0.00013   0.00253   0.00240   1.90757
   A29        1.91721  -0.00048   0.00006  -0.00341  -0.00336   1.91385
   A30        1.89905  -0.00022  -0.00016  -0.00056  -0.00073   1.89832
   A31        1.96925  -0.00034  -0.00019   0.00209   0.00191   1.97115
   A32        2.05710   0.00047   0.00016   0.00256   0.00273   2.05983
   A33        1.90173  -0.00016   0.00006  -0.00299  -0.00292   1.89881
   A34        1.88089  -0.00001   0.00006  -0.00084  -0.00078   1.88011
   A35        1.74688   0.00025   0.00009  -0.00074  -0.00067   1.74620
   A36        2.07859   0.00075   0.00014   0.00030   0.00039   2.07898
   A37        2.06649   0.00017   0.00004  -0.00186  -0.00185   2.06465
   A38        2.13700  -0.00096  -0.00023   0.00079   0.00051   2.13751
   A39        1.85590   0.00015   0.00021  -0.00129  -0.00108   1.85482
   A40        1.94641   0.00006  -0.00013   0.00125   0.00112   1.94753
   A41        1.92009  -0.00005  -0.00010  -0.00016  -0.00026   1.91983
   A42        1.92607  -0.00031   0.00015  -0.00280  -0.00265   1.92342
   A43        1.89658   0.00021   0.00011   0.00021   0.00033   1.89691
   A44        1.91738  -0.00005  -0.00023   0.00262   0.00239   1.91977
   A45        1.89705   0.00057   0.00018   0.00399   0.00416   1.90121
   A46        1.87671  -0.00107  -0.00053  -0.00100  -0.00163   1.87508
   A47        1.87038  -0.00006   0.00013  -0.00484  -0.00473   1.86565
   A48        1.95279   0.00209   0.00006   0.00969   0.00979   1.96257
   A49        1.88661  -0.00005   0.00047   0.00527   0.00577   1.89238
   A50        1.97721  -0.00149  -0.00031  -0.01321  -0.01357   1.96363
   A51        1.81518  -0.00026   0.00019  -0.00224  -0.00202   1.81315
   A52        1.86203  -0.00176  -0.00060  -0.00468  -0.00527   1.85676
   A53        1.91575   0.00098   0.00039  -0.00159  -0.00122   1.91453
   A54        1.95290   0.00170  -0.00004   0.01184   0.01181   1.96471
   A55        1.97019  -0.00054   0.00024  -0.00165  -0.00143   1.96875
   A56        1.94029  -0.00019  -0.00020  -0.00216  -0.00239   1.93790
   A57        1.80607  -0.00052  -0.00003  -0.00189  -0.00192   1.80415
   A58        2.04280   0.00218   0.00029   0.00393   0.00423   2.04703
   A59        2.10929  -0.00104  -0.00022   0.00162   0.00137   2.11066
   A60        1.86199  -0.00058  -0.00008  -0.00162  -0.00169   1.86029
   A61        1.78300   0.00054   0.00013  -0.00252  -0.00239   1.78061
   A62        1.82903  -0.00075  -0.00009  -0.00094  -0.00104   1.82799
   A63        1.94822   0.00098  -0.00011   0.00134   0.00123   1.94944
   A64        1.92755  -0.00053   0.00020  -0.00094  -0.00073   1.92682
   A65        1.74353   0.00045  -0.00057   0.00601   0.00545   1.74897
   A66        1.95025  -0.00017  -0.00001   0.00040   0.00037   1.95062
   A67        1.92269  -0.00054   0.00050  -0.00625  -0.00574   1.91694
   A68        1.96236  -0.00011  -0.00006  -0.00009  -0.00015   1.96221
   A69        1.86768  -0.00006  -0.00028   0.00147   0.00119   1.86887
   A70        1.87895  -0.00024   0.00018  -0.00039  -0.00020   1.87874
   A71        1.91780  -0.00009  -0.00033   0.00264   0.00229   1.92010
   A72        1.94567   0.00028   0.00014  -0.00214  -0.00200   1.94367
   A73        1.89997  -0.00111  -0.00007  -0.00649  -0.00654   1.89342
   A74        1.95182   0.00118   0.00032   0.00497   0.00527   1.95708
   A75        1.97906  -0.00394  -0.00045  -0.01572  -0.01614   1.96292
   A76        1.88429   0.00133   0.00022   0.00868   0.00885   1.89314
   A77        1.89097   0.00246  -0.00012   0.00160   0.00142   1.89239
   A78        1.76750  -0.00065  -0.00002  -0.00029  -0.00026   1.76723
   A79        2.03063   0.00087  -0.00005   0.00050   0.00032   2.03095
   A80        1.90216  -0.00010   0.00051   0.00711   0.00762   1.90978
   A81        1.96970   0.00009  -0.00005   0.00217   0.00212   1.97182
   A82        1.92532  -0.00011   0.00008  -0.00102  -0.00093   1.92439
   A83        1.83734   0.00034  -0.00004   0.00128   0.00122   1.83856
   A84        1.85448   0.00015   0.00021  -0.00215  -0.00194   1.85254
   A85        1.94245  -0.00031  -0.00037   0.00211   0.00174   1.94418
   A86        1.93631  -0.00016   0.00016  -0.00244  -0.00226   1.93405
   A87        1.94436  -0.00002   0.00002   0.00171   0.00172   1.94608
   A88        1.94817  -0.00052  -0.00011  -0.00149  -0.00159   1.94657
   A89        1.92482   0.00014   0.00004  -0.00016  -0.00011   1.92471
   A90        1.90134   0.00017   0.00001   0.00021   0.00022   1.90156
   A91        1.87670   0.00018  -0.00005   0.00064   0.00058   1.87729
   A92        1.86535   0.00008   0.00010  -0.00094  -0.00084   1.86451
   A93        1.77745  -0.00002   0.00011  -0.00346  -0.00336   1.77410
   A94        1.94496  -0.00014  -0.00022   0.00084   0.00062   1.94558
   A95        1.94856  -0.00005   0.00003   0.00117   0.00119   1.94975
   A96        1.95430  -0.00010  -0.00008   0.00068   0.00060   1.95491
   A97        1.94240   0.00005  -0.00012   0.00255   0.00244   1.94484
   A98        1.89525   0.00023   0.00026  -0.00170  -0.00143   1.89382
   A99        1.91329  -0.00057  -0.00022   0.00116   0.00092   1.91421
   A100       1.93592  -0.00110  -0.00006  -0.00090  -0.00104   1.93488
   A101       1.93255  -0.00049  -0.00013  -0.00693  -0.00707   1.92549
   A102       1.89068   0.00219   0.00061   0.01165   0.01228   1.90296
   A103       1.90485   0.00001  -0.00007  -0.00118  -0.00125   1.90360
   A104       1.88570   0.00004  -0.00013  -0.00346  -0.00360   1.88210
   A105       1.84795   0.00028   0.00022  -0.00087  -0.00064   1.84731
   A106       1.96592  -0.00001   0.00008  -0.00025  -0.00016   1.96576
   A107       1.88641  -0.00019  -0.00022   0.00049   0.00027   1.88667
   A108       1.96386  -0.00022   0.00016  -0.00170  -0.00157   1.96229
   A109       1.91682   0.00001  -0.00027   0.00286   0.00259   1.91942
   A110       1.88153   0.00012   0.00000  -0.00034  -0.00032   1.88121
   A111       1.98057  -0.00085  -0.00015  -0.00137  -0.00152   1.97905
   A112       1.92855  -0.00070  -0.00024  -0.00261  -0.00285   1.92570
   A113       1.88151  -0.00040  -0.00017  -0.00168  -0.00185   1.87966
   A114       1.91897   0.00092   0.00025   0.00106   0.00131   1.92027
   A115       1.88142   0.00097   0.00011   0.00320   0.00331   1.88472
   A116       1.86846   0.00014   0.00021   0.00170   0.00191   1.87036
   A117       1.88558  -0.00045  -0.00001  -0.00117  -0.00117   1.88441
   A118       1.93068   0.00043  -0.00009   0.00061   0.00053   1.93121
   A119       1.91380  -0.00005   0.00029  -0.00260  -0.00231   1.91148
   A120       2.03908   0.00027  -0.00004  -0.00004  -0.00010   2.03897
   A121       1.83211   0.00020  -0.00017   0.00313   0.00296   1.83507
   A122       1.85774  -0.00042   0.00006  -0.00003   0.00003   1.85778
   A123       1.92975   0.00012  -0.00014   0.00271   0.00256   1.93232
   A124       1.72722   0.00008   0.00014  -0.00154  -0.00139   1.72583
   A125       1.96697  -0.00048  -0.00017  -0.00007  -0.00025   1.96673
   A126       2.05450   0.00023   0.00006  -0.00128  -0.00121   2.05329
   A127       1.87282   0.00035   0.00009   0.00122   0.00131   1.87414
   A128       1.91270  -0.00037  -0.00000  -0.00123  -0.00125   1.91146
   A129       1.87690  -0.00050  -0.00050   0.00250   0.00200   1.87889
   A130       1.95131   0.00015   0.00024  -0.00086  -0.00061   1.95069
   A131       1.94446   0.00002   0.00007  -0.00007   0.00000   1.94446
   A132       1.89201   0.00020  -0.00004   0.00056   0.00052   1.89253
   A133       1.89781   0.00003   0.00006  -0.00103  -0.00097   1.89684
   A134       1.89990   0.00010   0.00015  -0.00106  -0.00091   1.89899
   A135       1.86601  -0.00006  -0.00044   0.00324   0.00279   1.86880
   A136       1.96005  -0.00077   0.00015  -0.00270  -0.00255   1.95749
   A137       1.93698   0.00145   0.00017   0.00358   0.00374   1.94073
   A138       1.90480   0.00004  -0.00000  -0.00072  -0.00072   1.90407
   A139       1.90385  -0.00041   0.00002  -0.00150  -0.00148   1.90237
   A140       1.89135  -0.00025   0.00009  -0.00189  -0.00180   1.88955
   A141       1.87909  -0.00037  -0.00047   0.00272   0.00225   1.88134
   A142       1.96709   0.00004   0.00017  -0.00035  -0.00019   1.96691
   A143       1.94820  -0.00002   0.00003   0.00026   0.00029   1.94850
   A144       1.88729   0.00015   0.00007  -0.00075  -0.00067   1.88662
   A145       1.89722   0.00008   0.00004  -0.00057  -0.00053   1.89669
   A146       1.88308   0.00013   0.00016  -0.00136  -0.00120   1.88188
   A147       1.94662  -0.00031   0.00014  -0.00155  -0.00141   1.94521
   A148       1.95878   0.00028   0.00008   0.00104   0.00112   1.95990
   A149       1.87738  -0.00048  -0.00047   0.00230   0.00184   1.87921
   A150       1.89066   0.00020   0.00015  -0.00092  -0.00077   1.88990
   A151       1.89623   0.00021   0.00003  -0.00023  -0.00020   1.89603
   A152       1.89260   0.00010   0.00006  -0.00065  -0.00059   1.89202
   A153       1.92708  -0.00037   0.00002  -0.00110  -0.00109   1.92600
   A154       1.91186   0.00026  -0.00006   0.00171   0.00166   1.91351
   A155       1.94629  -0.00030  -0.00001  -0.00049  -0.00050   1.94579
   A156       1.89137   0.00012   0.00005  -0.00010  -0.00005   1.89132
   A157       1.89393   0.00025   0.00000  -0.00001  -0.00001   1.89392
   A158       1.89213   0.00005  -0.00000  -0.00000  -0.00001   1.89212
    D1        2.52829   0.00094   0.00038   0.00280   0.00318   2.53147
    D2        0.41117  -0.00127   0.00051  -0.01055  -0.01005   0.40112
    D3       -1.71993   0.00114   0.00110   0.00847   0.00957  -1.71035
    D4        0.94924   0.00017   0.00054   0.00326   0.00380   0.95304
    D5       -1.21533   0.00014   0.00050   0.00492   0.00541  -1.20992
    D6        3.03152   0.00059   0.00047   0.00528   0.00575   3.03727
    D7       -2.90008  -0.00079  -0.00081  -0.00924  -0.01005  -2.91014
    D8        0.29064   0.00004  -0.00001   0.00790   0.00788   0.29852
    D9        1.66863   0.00034   0.00017  -0.00584  -0.00569   1.66293
   D10       -0.51231   0.00024   0.00011  -0.00664  -0.00653  -0.51883
   D11       -2.58199   0.00035   0.00039  -0.00929  -0.00890  -2.59090
   D12       -2.49329  -0.00020   0.00257  -0.03804  -0.03548  -2.52877
   D13        1.53795  -0.00051   0.00270  -0.03756  -0.03485   1.50310
   D14       -0.50575  -0.00022   0.00251  -0.03631  -0.03380  -0.53955
   D15        1.08824   0.00008   0.00039  -0.00485  -0.00446   1.08378
   D16       -1.03696  -0.00016   0.00003  -0.00328  -0.00325  -1.04021
   D17       -3.11730  -0.00014   0.00021  -0.00459  -0.00438  -3.12167
   D18        3.09467   0.00079   0.00367   0.00763   0.01129   3.10596
   D19       -1.12170   0.00182   0.00345   0.01792   0.02138  -1.10032
   D20        0.98234   0.00109   0.00307   0.01166   0.01474   0.99707
   D21       -1.58875   0.00331   0.00375   0.04857   0.05233  -1.53642
   D22        0.35468   0.00127   0.00362   0.04523   0.04881   0.40349
   D23        2.41228   0.00322   0.00428   0.05927   0.06358   2.47586
   D24       -2.82441  -0.00020   0.00022  -0.00200  -0.00178  -2.82619
   D25        1.37004   0.00024   0.00042  -0.00162  -0.00120   1.36884
   D26       -0.75000   0.00007   0.00007   0.00015   0.00023  -0.74977
   D27        2.73548   0.00001  -0.00032   0.00168   0.00137   2.73685
   D28       -1.39441  -0.00007   0.00008  -0.00119  -0.00112  -1.39554
   D29        0.68238  -0.00005  -0.00001  -0.00143  -0.00145   0.68093
   D30       -3.12082   0.00006   0.00001   0.00062   0.00063  -3.12018
   D31        1.08254   0.00010   0.00013  -0.00003   0.00010   1.08264
   D32       -1.03995  -0.00009  -0.00022   0.00180   0.00158  -1.03837
   D33        0.97067   0.00009  -0.00117   0.00900   0.00783   0.97849
   D34        3.08340  -0.00049  -0.00133   0.00619   0.00486   3.08826
   D35       -1.17613  -0.00007  -0.00124   0.00870   0.00746  -1.16868
   D36       -3.05590   0.00045  -0.00175   0.02953   0.02778  -3.02811
   D37        1.15238   0.00044  -0.00152   0.02776   0.02624   1.17862
   D38       -0.97788   0.00019  -0.00195   0.02979   0.02785  -0.95003
   D39       -0.68106   0.00033  -0.00075   0.01872   0.01796  -0.66310
   D40       -2.67057   0.00001  -0.00061   0.01614   0.01552  -2.65504
   D41        1.47061   0.00052  -0.00081   0.02249   0.02167   1.49228
   D42        2.77300   0.00014  -0.00166   0.02574   0.02409   2.79709
   D43        0.78350  -0.00018  -0.00152   0.02316   0.02165   0.80514
   D44       -1.35851   0.00033  -0.00172   0.02951   0.02779  -1.33072
   D45       -0.34544   0.00050  -0.00054   0.00760   0.00706  -0.33838
   D46        1.72437   0.00081  -0.00105   0.01478   0.01374   1.73810
   D47       -2.36997   0.00029  -0.00105   0.00837   0.00733  -2.36264
   D48        2.47821   0.00027   0.00043  -0.00115  -0.00074   2.47748
   D49       -1.73517   0.00058  -0.00008   0.00603   0.00594  -1.72923
   D50        0.45368   0.00006  -0.00008  -0.00037  -0.00047   0.45321
   D51        1.24084   0.00041   0.00046  -0.01238  -0.01191   1.22893
   D52       -2.87411   0.00033   0.00063  -0.01230  -0.01166  -2.88577
   D53       -0.67954  -0.00035   0.00093  -0.01685  -0.01590  -0.69545
   D54       -1.59093  -0.00020  -0.00046  -0.00619  -0.00665  -1.59758
   D55        0.57731  -0.00029  -0.00028  -0.00611  -0.00640   0.57091
   D56        2.77188  -0.00096   0.00001  -0.01065  -0.01065   2.76123
   D57       -0.57203  -0.00067   0.00108  -0.01726  -0.01618  -0.58821
   D58       -2.57532   0.00076   0.00169  -0.01597  -0.01430  -2.58961
   D59        1.50345   0.00006   0.00179  -0.02141  -0.01963   1.48382
   D60        1.43777  -0.00073   0.00117  -0.01730  -0.01611   1.42166
   D61       -0.56552   0.00070   0.00178  -0.01601  -0.01423  -0.57975
   D62       -2.76994  -0.00000   0.00189  -0.02145  -0.01956  -2.78950
   D63       -2.60395  -0.00105   0.00067  -0.01468  -0.01399  -2.61794
   D64        1.67595   0.00038   0.00128  -0.01339  -0.01211   1.66384
   D65       -0.52847  -0.00032   0.00138  -0.01883  -0.01744  -0.54592
   D66        0.68433  -0.00010  -0.00132   0.01809   0.01677   0.70111
   D67       -1.47025  -0.00014  -0.00168   0.02004   0.01837  -1.45188
   D68        2.71698  -0.00016  -0.00160   0.01962   0.01803   2.73501
   D69       -1.32883   0.00001  -0.00150   0.01913   0.01763  -1.31120
   D70        2.79977  -0.00003  -0.00185   0.02108   0.01922   2.81899
   D71        0.70382  -0.00005  -0.00177   0.02065   0.01888   0.72270
   D72        2.70965   0.00042  -0.00100   0.01696   0.01596   2.72561
   D73        0.55507   0.00037  -0.00135   0.01891   0.01755   0.57262
   D74       -1.54088   0.00036  -0.00127   0.01848   0.01721  -1.52367
   D75        2.84234   0.00023   0.00001   0.00768   0.00770   2.85004
   D76        0.80047   0.00015  -0.00001   0.00892   0.00891   0.80938
   D77       -1.46345  -0.00002   0.00004   0.00388   0.00392  -1.45954
   D78       -1.42637   0.00042   0.00011   0.00726   0.00735  -1.41901
   D79        2.81495   0.00034   0.00009   0.00850   0.00856   2.82351
   D80        0.55103   0.00018   0.00014   0.00346   0.00357   0.55460
   D81        0.71157  -0.00001  -0.00022   0.00982   0.00959   0.72116
   D82       -1.33029  -0.00009  -0.00025   0.01107   0.01080  -1.31950
   D83        2.68896  -0.00025  -0.00019   0.00603   0.00581   2.69477
   D84        3.03033  -0.00042   0.00007  -0.00291  -0.00285   3.02748
   D85        0.85055  -0.00118   0.00007  -0.00424  -0.00417   0.84638
   D86       -1.32201  -0.00024  -0.00054   0.00381   0.00327  -1.31875
   D87        0.92302   0.00054  -0.00003   0.00125   0.00122   0.92424
   D88       -1.25676  -0.00022  -0.00003  -0.00008  -0.00010  -1.25686
   D89        2.85386   0.00072  -0.00064   0.00797   0.00734   2.86120
   D90       -1.19056   0.00010   0.00004   0.00075   0.00078  -1.18979
   D91        2.91285  -0.00066   0.00004  -0.00059  -0.00055   2.91230
   D92        0.74028   0.00027  -0.00057   0.00746   0.00689   0.74717
   D93        2.91604  -0.00142   0.00017  -0.00400  -0.00383   2.91221
   D94       -1.28002   0.00024   0.00076   0.01063   0.01139  -1.26863
   D95        0.81342  -0.00075   0.00048   0.00112   0.00160   0.81503
   D96       -1.25911  -0.00070   0.00028   0.00017   0.00045  -1.25866
   D97        0.82802   0.00096   0.00086   0.01480   0.01566   0.84368
   D98        2.92147  -0.00003   0.00058   0.00529   0.00588   2.92734
   D99        0.85015  -0.00068   0.00052  -0.00588  -0.00537   0.84478
   D100       2.93728   0.00098   0.00110   0.00875   0.00984   2.94712
   D101      -1.25247  -0.00001   0.00083  -0.00076   0.00006  -1.25241
   D102       1.15398   0.00098  -0.00087   0.01604   0.01517   1.16914
   D103      -2.94000   0.00138  -0.00104   0.01585   0.01480  -2.92520
   D104      -0.88717   0.00114  -0.00111   0.01801   0.01689  -0.87028
   D105      -0.97778  -0.00012  -0.00097   0.01010   0.00912  -0.96866
   D106       1.21143   0.00028  -0.00114   0.00990   0.00876   1.22018
   D107      -3.01893   0.00004  -0.00121   0.01206   0.01085  -3.00808
   D108      -2.99507  -0.00057  -0.00106   0.01263   0.01157  -2.98350
   D109      -0.80587  -0.00018  -0.00123   0.01243   0.01121  -0.79466
   D110       1.24696  -0.00041  -0.00130   0.01459   0.01330   1.26026
   D111      -1.06931   0.00005  -0.00125   0.01949   0.01824  -1.05106
   D112       3.13229  -0.00003  -0.00129   0.01921   0.01793  -3.13296
   D113       1.03772  -0.00008  -0.00124   0.01840   0.01716   1.05489
   D114       1.07613   0.00023  -0.00140   0.02428   0.02288   1.09901
   D115      -1.00546   0.00014  -0.00143   0.02400   0.02257  -0.98289
   D116      -3.10002   0.00010  -0.00138   0.02318   0.02180  -3.07822
   D117       3.10168   0.00023  -0.00130   0.02354   0.02224   3.12392
   D118       1.02009   0.00014  -0.00134   0.02327   0.02193   1.04201
   D119      -1.07448   0.00009  -0.00129   0.02245   0.02116  -1.05332
   D120       3.04581   0.00061  -0.00013   0.01115   0.01101   3.05681
   D121      -1.15099   0.00042  -0.00027   0.01036   0.01009  -1.14090
   D122       0.97168   0.00058  -0.00007   0.00959   0.00953   0.98121
   D123      -1.12617  -0.00000  -0.00042   0.00972   0.00929  -1.11688
   D124       0.96022  -0.00019  -0.00056   0.00893   0.00837   0.96859
   D125       3.08289  -0.00003  -0.00036   0.00816   0.00781   3.09070
   D126       0.84401   0.00005  -0.00029   0.00744   0.00714   0.85115
   D127       2.93040  -0.00014  -0.00043   0.00666   0.00623   2.93662
   D128      -1.23012   0.00003  -0.00022   0.00589   0.00566  -1.22446
   D129      -0.88887  -0.00003   0.00023  -0.00807  -0.00783  -0.89670
   D130      -3.05652  -0.00039   0.00015  -0.00693  -0.00679  -3.06330
   D131       1.20706   0.00018   0.00014  -0.00466  -0.00452   1.20254
   D132      -3.04482  -0.00007   0.00028  -0.00847  -0.00819  -3.05301
   D133       1.07072  -0.00043   0.00020  -0.00734  -0.00715   1.06357
   D134      -0.94889   0.00014   0.00019  -0.00507  -0.00488  -0.95377
   D135       1.25215  -0.00000   0.00015  -0.00458  -0.00442   1.24773
   D136      -0.91549  -0.00036   0.00007  -0.00345  -0.00338  -0.91887
   D137      -2.93510   0.00021   0.00006  -0.00118  -0.00111  -2.93621
   D138       1.57004  -0.00001  -0.00002  -0.00593  -0.00595   1.56410
   D139      -0.52343  -0.00018  -0.00013  -0.00399  -0.00413  -0.52756
   D140      -2.65294  -0.00142  -0.00043  -0.01140  -0.01183  -2.66477
   D141      -1.52068   0.00079   0.00080   0.01184   0.01263  -1.50804
   D142       2.66904   0.00062   0.00068   0.01377   0.01445   2.68349
   D143       0.53953  -0.00062   0.00038   0.00636   0.00675   0.54628
   D144       1.17830  -0.00030  -0.00039   0.00258   0.00219   1.18049
   D145      -0.95151  -0.00014  -0.00034   0.00215   0.00181  -0.94970
   D146      -3.02232   0.00001  -0.00042   0.00437   0.00395  -3.01836
   D147      -3.04618  -0.00027  -0.00011  -0.00004  -0.00016  -3.04633
   D148       1.10720  -0.00011  -0.00006  -0.00047  -0.00053   1.10667
   D149      -0.96361   0.00003  -0.00014   0.00175   0.00161  -0.96200
   D150      -0.95530  -0.00023  -0.00002   0.00011   0.00010  -0.95521
   D151      -3.08511  -0.00007   0.00003  -0.00031  -0.00028  -3.08539
   D152       1.12727   0.00007  -0.00005   0.00191   0.00186   1.12913
   D153       0.85731   0.00007   0.00111  -0.01419  -0.01308   0.84423
   D154      -1.30911   0.00011   0.00124  -0.01308  -0.01184  -1.32096
   D155       2.93525  -0.00000   0.00144  -0.01699  -0.01555   2.91971
   D156      -1.16797  -0.00020   0.00085  -0.01268  -0.01183  -1.17980
   D157       2.94879  -0.00016   0.00098  -0.01157  -0.01059   2.93820
   D158       0.90997  -0.00028   0.00118  -0.01548  -0.01430   0.89568
   D159       3.00646   0.00007   0.00074  -0.01097  -0.01024   2.99622
   D160       0.84004   0.00011   0.00086  -0.00986  -0.00900   0.83104
   D161      -1.19878   0.00000   0.00106  -0.01377  -0.01271  -1.21149
   D162      -0.84993   0.00100   0.00040   0.00695   0.00735  -0.84258
   D163       1.12441   0.00054   0.00027   0.00753   0.00781   1.13222
   D164      -2.93816   0.00102   0.00040   0.01298   0.01338  -2.92478
   D165      -2.93177  -0.00024   0.00048  -0.00300  -0.00252  -2.93429
   D166      -0.95743  -0.00070   0.00035  -0.00241  -0.00206  -0.95949
   D167       1.26318  -0.00023   0.00048   0.00303   0.00351   1.26669
   D168       1.21340  -0.00065   0.00004  -0.00748  -0.00737   1.20603
   D169      -3.09544  -0.00111  -0.00009  -0.00689  -0.00691  -3.10235
   D170      -0.87483  -0.00064   0.00004  -0.00145  -0.00134  -0.87617
   D171       1.21032  -0.00060   0.00112   0.02404   0.02518   1.23551
   D172      -0.80364  -0.00011   0.00106   0.02075   0.02184  -0.78180
   D173      -2.86245   0.00002   0.00048   0.01203   0.01256  -2.84989
   D174      -3.03101   0.00001   0.00165   0.02888   0.03052  -3.00050
   D175       1.23821   0.00050   0.00159   0.02559   0.02717   1.26538
   D176      -0.82060   0.00063   0.00101   0.01687   0.01790  -0.80270
   D177      -0.85668   0.00163   0.00187   0.03617   0.03799  -0.81869
   D178      -2.87064   0.00212   0.00181   0.03288   0.03464  -2.83599
   D179       1.35374   0.00225   0.00123   0.02416   0.02537   1.37911
   D180       1.60956   0.00040  -0.00005   0.00583   0.00579   1.61535
   D181      -2.70755   0.00073   0.00006   0.00501   0.00510  -2.70245
   D182      -0.54193   0.00070   0.00019   0.00344   0.00364  -0.53829
   D183      -0.40653   0.00043  -0.00069   0.01061   0.00993  -0.39660
   D184       1.55955   0.00076  -0.00057   0.00979   0.00923   1.56878
   D185      -2.55802   0.00073  -0.00045   0.00823   0.00778  -2.55024
   D186      -2.61767  -0.00128  -0.00066  -0.00226  -0.00290  -2.62058
   D187      -0.65160  -0.00095  -0.00055  -0.00308  -0.00360  -0.65520
   D188       1.51402  -0.00098  -0.00043  -0.00464  -0.00506   1.50896
   D189      -0.40110   0.00006  -0.00060   0.00666   0.00607  -0.39503
   D190       1.67024   0.00022  -0.00031   0.00466   0.00436   1.67460
   D191      -2.52298   0.00016  -0.00010   0.00197   0.00189  -2.52110
   D192      -2.41222  -0.00013  -0.00067   0.00794   0.00727  -2.40495
   D193      -0.34088   0.00004  -0.00038   0.00594   0.00556  -0.33531
   D194       1.74909  -0.00002  -0.00016   0.00325   0.00309   1.75218
   D195       1.98858  -0.00021  -0.00075   0.01172   0.01096   1.99954
   D196      -2.22326  -0.00004  -0.00046   0.00971   0.00925  -2.21401
   D197      -0.13330  -0.00010  -0.00025   0.00702   0.00678  -0.12652
   D198       2.99437   0.00130   0.00019   0.00345   0.00365   2.99802
   D199       0.91770   0.00099   0.00024   0.00180   0.00204   0.91974
   D200      -1.22783   0.00065   0.00006   0.00217   0.00224  -1.22558
   D201      -1.29943   0.00052   0.00014  -0.00003   0.00011  -1.29931
   D202       2.90708   0.00021   0.00019  -0.00168  -0.00150   2.90558
   D203       0.76156  -0.00013   0.00001  -0.00131  -0.00130   0.76026
   D204       0.64034  -0.00016   0.00007  -0.00302  -0.00294   0.63740
   D205      -1.43633  -0.00047   0.00012  -0.00468  -0.00455  -1.44089
   D206       2.70133  -0.00080  -0.00006  -0.00430  -0.00435   2.69698
   D207      -0.96830   0.00014  -0.00050   0.00365   0.00315  -0.96515
   D208       1.18837  -0.00041  -0.00062   0.00306   0.00244   1.19081
   D209      -3.07925  -0.00014  -0.00052   0.00240   0.00187  -3.07739
   D210       1.08186  -0.00003  -0.00037   0.00288   0.00252   1.08438
   D211      -3.04466  -0.00058  -0.00048   0.00229   0.00181  -3.04285
   D212      -1.02910  -0.00030  -0.00039   0.00163   0.00124  -1.02785
   D213      -3.04011   0.00087   0.00009   0.00318   0.00327  -3.03684
   D214      -0.88345   0.00033  -0.00003   0.00259   0.00256  -0.88089
   D215       1.13211   0.00060   0.00006   0.00193   0.00200   1.13411
   D216       1.03874   0.00038  -0.00002   0.00101   0.00099   1.03974
   D217      -1.07591   0.00071  -0.00020  -0.00578  -0.00597  -1.08188
   D218      -3.12508  -0.00058  -0.00035  -0.00755  -0.00791  -3.13299
   D219      -1.00459   0.00044   0.00013   0.00066   0.00079  -1.00380
   D220      -3.11925   0.00077  -0.00005  -0.00612  -0.00617  -3.12542
   D221       1.11477  -0.00052  -0.00021  -0.00790  -0.00811   1.10666
   D222      -3.13616   0.00083  -0.00012   0.00704   0.00693  -3.12923
   D223       1.03237   0.00116  -0.00029   0.00026  -0.00003   1.03234
   D224      -1.01680  -0.00013  -0.00045  -0.00152  -0.00197  -1.01877
   D225      -1.13042   0.00066   0.00207  -0.00364  -0.00156  -1.13199
   D226       1.03935  -0.00019   0.00184  -0.00727  -0.00542   1.03393
   D227       3.07043   0.00102   0.00230  -0.00287  -0.00056   3.06987
   D228       0.90968  -0.00011   0.00151  -0.00414  -0.00263   0.90705
   D229       3.07945  -0.00095   0.00128  -0.00776  -0.00648   3.07297
   D230      -1.17266   0.00025   0.00174  -0.00336  -0.00162  -1.17428
   D231       3.06723   0.00026   0.00186  -0.00810  -0.00626   3.06097
   D232      -1.04619  -0.00059   0.00163  -0.01173  -0.01011  -1.05630
   D233       0.98489   0.00062   0.00209  -0.00732  -0.00525   0.97964
   D234       2.39192  -0.00321  -0.00212  -0.04301  -0.04516   2.34676
   D235      -1.79065  -0.00319  -0.00203  -0.03471  -0.03676  -1.82741
   D236       0.27075  -0.00196  -0.00185  -0.03165  -0.03352   0.23724
   D237       0.13832  -0.00068  -0.00134  -0.02302  -0.02436   0.11397
   D238       2.23894  -0.00066  -0.00126  -0.01472  -0.01596   2.22298
   D239      -1.98284   0.00057  -0.00107  -0.01165  -0.01271  -1.99555
   D240      -1.84511  -0.00031  -0.00164  -0.02787  -0.02951  -1.87461
   D241       0.25550  -0.00029  -0.00156  -0.01957  -0.02111   0.23440
   D242       2.31691   0.00095  -0.00137  -0.01650  -0.01786   2.29905
   D243      -0.43565  -0.00004   0.00033  -0.00877  -0.00844  -0.44409
   D244      -2.51543   0.00018   0.00057  -0.00807  -0.00751  -2.52293
   D245       1.64285  -0.00009   0.00037  -0.00818  -0.00783   1.63502
   D246      -2.57517  -0.00019   0.00062  -0.01342  -0.01280  -2.58797
   D247       1.62825   0.00004   0.00086  -0.01273  -0.01187   1.61638
   D248      -0.49667  -0.00023   0.00066  -0.01284  -0.01219  -0.50886
   D249       1.64700  -0.00006   0.00049  -0.01052  -0.01002   1.63698
   D250      -0.43277   0.00016   0.00073  -0.00982  -0.00909  -0.44186
   D251      -2.55768  -0.00011   0.00053  -0.00993  -0.00942  -2.56710
   D252      -1.72849  -0.00011   0.00020  -0.00814  -0.00794  -1.73643
   D253       0.35883   0.00009   0.00067  -0.01066  -0.01000   0.34883
   D254       2.47506   0.00005   0.00042  -0.00838  -0.00796   2.46710
   D255       2.58156  -0.00009   0.00012  -0.00611  -0.00598   2.57558
   D256      -1.61431   0.00011   0.00059  -0.00863  -0.00804  -1.62234
   D257       0.50192   0.00007   0.00035  -0.00635  -0.00600   0.49592
   D258       0.42267  -0.00016   0.00012  -0.00749  -0.00737   0.41531
   D259       2.51000   0.00005   0.00059  -0.01001  -0.00942   2.50057
   D260      -1.65696   0.00000   0.00034  -0.00773  -0.00739  -1.66435
         Item               Value     Threshold  Converged?
 Maximum Force            0.003942     0.000450     NO 
 RMS     Force            0.000821     0.000300     NO 
 Maximum Displacement     0.361966     0.001800     NO 
 RMS     Displacement     0.041173     0.001200     NO 
 Predicted change in Energy=-9.860596D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C25H39NO9
 Framework group  C1[X(C25H39NO9)]
 Deg. of freedom   216
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -0.329899   -2.519582    1.441379
      2          1           0       -0.962366   -3.105773    0.991769
      3          8           0        5.272860   -1.108898   -0.864144
      4          1           0        5.394047   -0.919351    0.081948
      5          8           0        2.188173    0.625436    1.620319
      6          8           0        0.810758    3.403935   -0.135833
      7          8           0       -1.753380   -2.564511   -0.775183
      8          1           0       -0.997404   -2.725735   -1.365817
      9          8           0        0.870593   -2.493928   -1.240167
     10          8           0       -4.659682    0.271989    1.184966
     11          8           0       -3.867523   -0.450641   -1.899751
     12          8           0        4.190785   -0.257953    1.555696
     13          7           0       -0.062118   -0.205642    1.522092
     14          6           0       -2.806731   -1.067082    0.677117
     15          1           0       -3.613657   -1.574603    0.135322
     16          1           0       -2.701312   -1.576553    1.645100
     17          6           0        0.788702    1.020118   -0.393790
     18          6           0       -0.408814   -0.280438    2.936029
     19          1           0       -1.320531   -0.881999    3.043750
     20          1           0       -0.676726    0.744190    3.251716
     21          6           0       -2.805936    0.408840   -1.633652
     22          1           0       -2.671751    1.091486   -2.501992
     23          6           0        3.187142    0.065958    0.953876
     24          6           0        2.972283    2.459646   -0.621577
     25          1           0        3.209202    2.604729    0.445136
     26          1           0        3.336181    3.360180   -1.144277
     27          6           0       -0.243891   -1.361466    0.650581
     28          6           0       -1.558267   -1.271959   -0.194408
     29          6           0       -0.649047    1.079118   -0.982672
     30          1           0       -0.496624    1.513702   -1.984407
     31          6           0        0.791897    0.834528    1.123238
     32          1           0        0.531091    1.755905    1.658053
     33          6           0        3.062379   -0.064404   -0.564703
     34          6           0        1.027173   -1.513152   -0.237799
     35          1           0        1.763241   -1.880891    0.499847
     36          6           0       -1.679181    1.987932   -0.257010
     37          1           0       -1.416276    2.181468    0.791979
     38          1           0       -1.730047    2.971310   -0.745798
     39          6           0        3.646487    1.222821   -1.179009
     40          1           0        4.731919    1.241363   -1.004061
     41          1           0        3.499498    1.166607   -2.273918
     42          6           0       -3.021588    1.251905   -0.371262
     43          1           0       -3.865157    1.948736   -0.491329
     44          6           0        1.563558   -0.217257   -0.899526
     45          1           0        1.447179   -0.322214   -1.990742
     46          6           0       -3.288654    0.366088    0.870497
     47          1           0       -2.767921    0.827639    1.734230
     48          6           0        3.895688   -1.266748   -1.062528
     49          1           0        3.542415   -2.197309   -0.581409
     50          1           0        3.723223   -1.375170   -2.147387
     51          6           0        1.464035    2.361113   -0.811545
     52          1           0        1.278261    2.451904   -1.901213
     53          6           0       -1.428343   -0.216378   -1.308742
     54          1           0       -0.970619   -0.711911   -2.179667
     55          6           0       -3.739913   -1.188253   -3.078584
     56          1           0       -4.683480   -1.733445   -3.235069
     57          1           0       -2.917016   -1.924527   -3.014665
     58          1           0       -3.561840   -0.527609   -3.952666
     59          6           0        1.200028   -3.823847   -0.910081
     60          1           0        1.334790   -4.367748   -1.856818
     61          1           0        0.406470   -4.315332   -0.321106
     62          1           0        2.139730   -3.870659   -0.331641
     63          6           0       -5.177091    1.363365    1.879302
     64          1           0       -6.240192    1.159787    2.082319
     65          1           0       -5.111372    2.308250    1.301864
     66          1           0       -4.653955    1.518902    2.846275
     67          6           0        0.687997    4.599195   -0.846728
     68          1           0        0.081751    4.464126   -1.765923
     69          1           0        1.671642    5.018235   -1.137538
     70          1           0        0.180106    5.325491   -0.194018
     71          6           0        0.673244   -0.835218    3.858060
     72          1           0        0.936282   -1.863698    3.564520
     73          1           0        0.300925   -0.854509    4.897657
     74          1           0        1.584698   -0.218812    3.826594
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.1885128           0.1081651           0.0972901
 Standard basis: def2SVPP (5D, 7F)
 There are   603 symmetry adapted cartesian basis functions of A   symmetry.
 There are   568 symmetry adapted basis functions of A   symmetry.
   568 basis functions,  1031 primitive gaussians,   603 cartesian basis functions
   134 alpha electrons      134 beta electrons
       nuclear repulsion energy      4770.8581509668 Hartrees.
 NAtoms=   74 NActive=   74 NUniq=   74 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Nuclear repulsion after empirical dispersion term =     4770.7611309494 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : C-PCM.
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : On-the-fly selection.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   74.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Chloroform, Eps=   4.711300 Eps(inf)=   2.090627
 ------------------------------------------------------------------------------
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   41616 NPrTT=  166748 LenC2=   38219 LenP2D=  100342.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   568 RedAO= T EigKep=  3.04D-04  NBF=   568
 NBsUse=   568 1.00D-06 EigRej= -1.00D+00 NBFU=   568
 Initial guess from the checkpoint file:  "checkpoint.chk"
 B after Tr=    -0.000000    0.000000    0.000000
         Rot=    0.999923    0.010390   -0.002622    0.006284 Ang=   1.42 deg.
 ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor= 4639 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor= 4639 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Inv3:  Mode=1 IEnd=    42165003.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.55D-15 for   3719.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.55D-15 for   3746    950.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.55D-15 for   3719.
 Iteration    1 A^-1*A deviation from orthogonality  is 3.33D-15 for   3747    266.
 Error on total polarization charges =  0.00896
 SCF Done:  E(RwB97XD) =  -1706.07830156     A.U. after   11 cycles
            NFock= 11  Conv=0.79D-08     -V/T= 2.0094
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   41616 NPrTT=  166748 LenC2=   38219 LenP2D=  100342.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8          -0.000004712   -0.000543598    0.002882232
      2        1           0.001306333   -0.000036799   -0.001368495
      3        8           0.000602738   -0.001378538   -0.001710680
      4        1           0.000333914    0.001852964    0.000696178
      5        8           0.000136265    0.000382804    0.000302154
      6        8           0.000876287    0.002548158    0.000417089
      7        8           0.002943681    0.002812816   -0.000034704
      8        1          -0.000202541   -0.001248665    0.001439594
      9        8          -0.001669502   -0.002874356   -0.000691093
     10        8          -0.000159518    0.000605795   -0.001860202
     11        8           0.001171876    0.001638123    0.000607835
     12        8           0.000922185   -0.000640975   -0.001210484
     13        7           0.000016864    0.000309262   -0.000434428
     14        6           0.000398335   -0.000357625   -0.001588055
     15        1          -0.000221671    0.000263201   -0.000003046
     16        1          -0.000544542    0.000063401    0.000812692
     17        6          -0.000337208    0.000081135    0.001037190
     18        6           0.001442653    0.000044772    0.000461881
     19        1           0.000019234   -0.000166871   -0.000661871
     20        1          -0.000074280   -0.000161749    0.000044194
     21        6          -0.000400221   -0.001101855    0.001079564
     22        1          -0.000087591    0.000621796   -0.000054740
     23        6          -0.001667915   -0.001437110    0.000871899
     24        6           0.000933234   -0.000673205    0.001264832
     25        1          -0.000010101    0.000464080   -0.000460651
     26        1          -0.000372104   -0.000082774   -0.000287434
     27        6           0.000153129   -0.000632313   -0.001361299
     28        6          -0.002538608    0.000500752   -0.000240084
     29        6          -0.000541076   -0.001660015   -0.000876574
     30        1          -0.000119461    0.000243269    0.000488689
     31        6           0.000061527    0.000795346    0.000270102
     32        1           0.000219929   -0.000568157   -0.000390524
     33        6          -0.000346362    0.000302102    0.000548738
     34        6           0.001536566    0.002222822    0.000549171
     35        1          -0.000148864   -0.001068697   -0.000705239
     36        6           0.000880169   -0.000170122    0.001407644
     37        1           0.000052889    0.000234396   -0.000543576
     38        1           0.000128284   -0.000346250   -0.000044112
     39        6          -0.000751723    0.000081770   -0.001421742
     40        1           0.000200075    0.000025749    0.000447062
     41        1          -0.000017788    0.000249581    0.000114829
     42        6           0.001065223    0.000759221   -0.000760079
     43        1          -0.000172144   -0.000387677   -0.000242764
     44        6          -0.000032233   -0.000864534   -0.000781923
     45        1          -0.000012465    0.000028962    0.000375049
     46        6          -0.001306849   -0.000224389    0.001762516
     47        1           0.000124432    0.000012476   -0.000736267
     48        6           0.000591603    0.000846847    0.000083931
     49        1          -0.000302919    0.000105617   -0.000000193
     50        1          -0.000743832   -0.000250499    0.000598167
     51        6          -0.001246077   -0.001025470   -0.001137175
     52        1           0.000023910    0.000290149    0.000166109
     53        6          -0.001218468    0.000362515   -0.000024723
     54        1           0.000905496   -0.000021784    0.000273465
     55        6          -0.000848230   -0.001662180   -0.001904252
     56        1           0.000418057    0.000237997    0.000287829
     57        1           0.000022838    0.000104765    0.000059301
     58        1           0.000007289    0.000076278    0.000058843
     59        6          -0.001606088    0.001296876   -0.000131057
     60        1           0.000201792   -0.000308276   -0.000094229
     61        1          -0.000452793   -0.000066138   -0.000462645
     62        1          -0.000198437   -0.000231866    0.000178645
     63        6           0.001139984   -0.000172069    0.002502915
     64        1          -0.000167950    0.000126433   -0.000420512
     65        1           0.000034840   -0.000065917   -0.000078012
     66        1          -0.000046335    0.000066159   -0.000148943
     67        6           0.000780941   -0.002356757    0.000331107
     68        1          -0.000060772    0.000181036   -0.000074309
     69        1           0.000151577    0.000231479    0.000105986
     70        1          -0.000186106    0.000494236   -0.000010820
     71        6          -0.000975595    0.001085443    0.000752802
     72        1          -0.000086503   -0.000139082   -0.000147718
     73        1          -0.000022818    0.000123730   -0.000137809
     74        1           0.000098254    0.000151998   -0.000037773
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.002943681 RMS     0.000876153

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.003676498 RMS     0.000602676
 Search for a local minimum.
 Step number   8 out of a maximum of  444
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    6    7    8
 DE= -5.33D-04 DEPred=-9.86D-04 R= 5.40D-01
 TightC=F SS=  1.41D+00  RLast= 2.33D-01 DXNew= 1.8675D+00 6.9930D-01
 Trust test= 5.40D-01 RLast= 2.33D-01 DXMaxT set to 1.11D+00
 ITU=  1  0  1  1  0  0  1  0
     Eigenvalues ---    0.00244   0.00344   0.00448   0.00523   0.00617
     Eigenvalues ---    0.00669   0.00750   0.00781   0.00838   0.01063
     Eigenvalues ---    0.01113   0.01195   0.01215   0.01255   0.01267
     Eigenvalues ---    0.01295   0.01372   0.01394   0.01417   0.01448
     Eigenvalues ---    0.01456   0.01487   0.01505   0.01553   0.01881
     Eigenvalues ---    0.02055   0.02241   0.02411   0.02648   0.02971
     Eigenvalues ---    0.03077   0.03310   0.03715   0.03742   0.03822
     Eigenvalues ---    0.03928   0.03995   0.04027   0.04088   0.04160
     Eigenvalues ---    0.04306   0.04343   0.04485   0.04598   0.04695
     Eigenvalues ---    0.04755   0.04764   0.04877   0.04959   0.05021
     Eigenvalues ---    0.05081   0.05265   0.05311   0.05337   0.05372
     Eigenvalues ---    0.05390   0.05515   0.05588   0.05605   0.05650
     Eigenvalues ---    0.05771   0.05778   0.05844   0.05896   0.06201
     Eigenvalues ---    0.06456   0.06852   0.06951   0.07126   0.07217
     Eigenvalues ---    0.07237   0.07370   0.07617   0.07725   0.07864
     Eigenvalues ---    0.07989   0.08127   0.08458   0.08516   0.08725
     Eigenvalues ---    0.08894   0.09019   0.09374   0.09912   0.09943
     Eigenvalues ---    0.09952   0.09991   0.10017   0.10054   0.10319
     Eigenvalues ---    0.10387   0.10417   0.10446   0.10465   0.10482
     Eigenvalues ---    0.10774   0.10891   0.11316   0.11726   0.11938
     Eigenvalues ---    0.12831   0.13198   0.14044   0.14087   0.14646
     Eigenvalues ---    0.15125   0.15507   0.15818   0.15943   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16008   0.16103   0.16724   0.17134
     Eigenvalues ---    0.17974   0.18160   0.18784   0.19333   0.20979
     Eigenvalues ---    0.21777   0.22041   0.22330   0.22477   0.23815
     Eigenvalues ---    0.23972   0.24506   0.24840   0.24931   0.25009
     Eigenvalues ---    0.25029   0.25167   0.25402   0.25652   0.25754
     Eigenvalues ---    0.25936   0.26051   0.26405   0.26725   0.27085
     Eigenvalues ---    0.27806   0.27902   0.28120   0.28159   0.28237
     Eigenvalues ---    0.28714   0.29101   0.29633   0.29892   0.31161
     Eigenvalues ---    0.31314   0.34534   0.35520   0.38169   0.39053
     Eigenvalues ---    0.40008   0.40413   0.40564   0.41011   0.41478
     Eigenvalues ---    0.42035   0.42366   0.42489   0.42723   0.43174
     Eigenvalues ---    0.44111   0.51135   0.51369   0.51376   0.51381
     Eigenvalues ---    0.51389   0.51392   0.51396   0.51403   0.51781
     Eigenvalues ---    0.53312   0.53330   0.53361   0.53365   0.53372
     Eigenvalues ---    0.53375   0.53377   0.53381   0.53385   0.53406
     Eigenvalues ---    0.53546   0.53635   0.54235   0.55312   0.55431
     Eigenvalues ---    0.55441   0.55451   0.55457   0.55466   0.55480
     Eigenvalues ---    0.55485   0.55509   0.55511   0.55517   0.55519
     Eigenvalues ---    0.55557   0.55577   0.72551   0.96873   1.00912
     Eigenvalues ---    1.00971
 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     8    7    6
 RFO step:  Lambda=-9.27265728D-04.
 DidBck=F Rises=F RFO-DIIS coefs:    1.01837    0.12524   -0.14361
 Iteration  1 RMS(Cart)=  0.02179845 RMS(Int)=  0.00021113
 Iteration  2 RMS(Cart)=  0.00032222 RMS(Int)=  0.00001292
 Iteration  3 RMS(Cart)=  0.00000007 RMS(Int)=  0.00001292
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.83778   0.00167  -0.00098   0.00378   0.00280   1.84058
    R2        2.65504  -0.00150   0.00079  -0.00275  -0.00196   2.65309
    R3        1.83771   0.00155  -0.00101   0.00350   0.00250   1.84021
    R4        2.64621  -0.00140   0.00041  -0.00320  -0.00279   2.64342
    R5        2.50351   0.00086  -0.00012   0.00150   0.00138   2.50490
    R6        2.82853   0.00065   0.00059   0.00526   0.00585   2.83439
    R7        2.65292   0.00184  -0.00121   0.00444   0.00323   2.65615
    R8        2.63824   0.00160  -0.00057   0.00466   0.00409   2.64233
    R9        1.83833   0.00065  -0.00113   0.00293   0.00180   1.84013
   R10        2.70307  -0.00177   0.00033  -0.00398  -0.00366   2.69942
   R11        2.66658   0.00195  -0.00128   0.00420   0.00292   2.66950
   R12        2.66322   0.00208  -0.00067   0.00533   0.00466   2.66788
   R13        2.66409   0.00095  -0.00039   0.00263   0.00224   2.66633
   R14        2.63271   0.00201  -0.00081   0.00558   0.00477   2.63748
   R15        2.62970   0.00118  -0.00053   0.00334   0.00281   2.63250
   R16        2.63886   0.00193  -0.00057   0.00526   0.00469   2.64355
   R17        2.29460  -0.00136   0.00001  -0.00135  -0.00134   2.29326
   R18        2.75473   0.00094  -0.00045   0.00259   0.00213   2.75687
   R19        2.75700   0.00001  -0.00081   0.00305   0.00224   2.75923
   R20        2.65261   0.00023  -0.00008  -0.00083  -0.00092   2.65170
   R21        2.07203  -0.00005   0.00047   0.00025   0.00072   2.07275
   R22        2.07669   0.00053   0.00009   0.00053   0.00062   2.07731
   R23        2.90317  -0.00013  -0.00075  -0.00015  -0.00089   2.90228
   R24        2.88059   0.00059  -0.00074   0.00172   0.00100   2.88159
   R25        2.93813  -0.00009  -0.00086   0.00395   0.00308   2.94122
   R26        2.88815   0.00026  -0.00038   0.00141   0.00102   2.88916
   R27        2.91978   0.00072  -0.00026   0.00049   0.00021   2.91999
   R28        2.94510  -0.00039   0.00061   0.00031   0.00091   2.94601
   R29        2.07415   0.00026   0.00017   0.00025   0.00042   2.07457
   R30        2.08838   0.00001   0.00034  -0.00004   0.00029   2.08867
   R31        2.88378   0.00138  -0.00079   0.00371   0.00292   2.88670
   R32        2.10263  -0.00061   0.00055  -0.00133  -0.00078   2.10186
   R33        2.89745   0.00008   0.00026  -0.00169  -0.00146   2.89599
   R34        2.92403   0.00077   0.00010   0.00177   0.00186   2.92588
   R35        2.88989  -0.00117   0.00081  -0.00171  -0.00090   2.88899
   R36        2.08304  -0.00009   0.00040  -0.00005   0.00035   2.08339
   R37        2.08436  -0.00012   0.00033  -0.00004   0.00028   2.08464
   R38        2.86281   0.00065  -0.00094   0.00305   0.00212   2.86493
   R39        2.87872   0.00013   0.00061  -0.00009   0.00051   2.87924
   R40        2.95765  -0.00004   0.00144  -0.00385  -0.00240   2.95525
   R41        2.94448   0.00278   0.00058   0.00181   0.00240   2.94688
   R42        2.91096   0.00059  -0.00026  -0.00016  -0.00043   2.91053
   R43        2.08348  -0.00038   0.00032  -0.00067  -0.00036   2.08312
   R44        2.93590   0.00090  -0.00090   0.00588   0.00498   2.94088
   R45        2.92263   0.00046   0.00003   0.00270   0.00272   2.92535
   R46        2.07266  -0.00026   0.00021  -0.00025  -0.00003   2.07263
   R47        2.91257  -0.00014  -0.00005  -0.00151  -0.00155   2.91102
   R48        2.91651  -0.00047  -0.00094   0.00184   0.00090   2.91741
   R49        2.92014  -0.00033   0.00012  -0.00109  -0.00097   2.91917
   R50        2.08826  -0.00050   0.00059  -0.00114  -0.00055   2.08770
   R51        2.93056   0.00040  -0.00131   0.00428   0.00298   2.93354
   R52        2.07608  -0.00033   0.00038  -0.00059  -0.00021   2.07587
   R53        2.07744   0.00031   0.00034   0.00046   0.00080   2.07824
   R54        2.90111   0.00021  -0.00073   0.00194   0.00122   2.90234
   R55        2.07794  -0.00000   0.00017   0.00033   0.00050   2.07844
   R56        2.09034  -0.00025   0.00040  -0.00037   0.00003   2.09037
   R57        2.08007  -0.00020   0.00026  -0.00029  -0.00003   2.08004
   R58        2.92631   0.00063   0.00023   0.00138   0.00162   2.92792
   R59        2.08326  -0.00029   0.00033  -0.00055  -0.00022   2.08304
   R60        2.09600  -0.00072   0.00058  -0.00155  -0.00097   2.09503
   R61        2.08917   0.00017   0.00038  -0.00059  -0.00022   2.08895
   R62        2.08592  -0.00049   0.00044  -0.00069  -0.00025   2.08567
   R63        2.09592  -0.00029   0.00051  -0.00081  -0.00029   2.09563
   R64        2.08177  -0.00056   0.00033  -0.00073  -0.00040   2.08137
   R65        2.08045   0.00013   0.00028   0.00054   0.00082   2.08127
   R66        2.09013  -0.00003   0.00042   0.00012   0.00054   2.09067
   R67        2.09766  -0.00007   0.00045  -0.00009   0.00036   2.09803
   R68        2.07896   0.00019   0.00024   0.00067   0.00091   2.07987
   R69        2.08572  -0.00009   0.00033   0.00026   0.00059   2.08630
   R70        2.08712   0.00026   0.00037   0.00040   0.00077   2.08789
   R71        2.08114   0.00010   0.00028   0.00049   0.00077   2.08191
   R72        2.09629   0.00005   0.00048   0.00011   0.00059   2.09687
   R73        2.09828  -0.00007   0.00051  -0.00010   0.00042   2.09869
   R74        2.09640  -0.00003   0.00045  -0.00000   0.00045   2.09685
   R75        2.09387  -0.00022   0.00039  -0.00016   0.00023   2.09410
   R76        2.07998   0.00005   0.00026   0.00047   0.00073   2.08071
   R77        2.08138   0.00015   0.00031   0.00027   0.00058   2.08196
   R78        2.08706   0.00004   0.00027   0.00025   0.00051   2.08757
   R79        2.08015  -0.00016   0.00029   0.00044   0.00074   2.08089
    A1        1.85089  -0.00148   0.00311  -0.00485  -0.00174   1.84914
    A2        1.85705  -0.00219   0.00337  -0.01182  -0.00845   1.84860
    A3        2.20849  -0.00043   0.00035  -0.00189  -0.00155   2.20694
    A4        2.01727   0.00018   0.00022  -0.00083  -0.00061   2.01666
    A5        1.86531  -0.00331   0.00263  -0.01378  -0.01115   1.85416
    A6        2.05282  -0.00006  -0.00069   0.00128   0.00059   2.05342
    A7        2.00431  -0.00064   0.00027  -0.00316  -0.00289   2.00142
    A8        2.00199  -0.00024  -0.00029  -0.00136  -0.00166   2.00033
    A9        2.10497  -0.00136  -0.00005   0.00323   0.00313   2.10809
   A10        2.04690   0.00128  -0.00085   0.00009  -0.00081   2.04610
   A11        2.08648   0.00018   0.00014   0.00072   0.00086   2.08734
   A12        1.86633   0.00013  -0.00045   0.00146   0.00102   1.86735
   A13        1.82969   0.00007  -0.00018   0.00574   0.00557   1.83526
   A14        1.83921  -0.00001  -0.00070   0.00512   0.00443   1.84364
   A15        1.93897  -0.00023   0.00075  -0.00539  -0.00463   1.93434
   A16        1.93313  -0.00005   0.00080  -0.00398  -0.00318   1.92995
   A17        2.04235   0.00011  -0.00041  -0.00126  -0.00177   2.04057
   A18        1.96329  -0.00049  -0.00005   0.00386   0.00381   1.96710
   A19        1.94998   0.00054  -0.00023  -0.00224  -0.00249   1.94750
   A20        1.84059  -0.00009   0.00061  -0.00170  -0.00107   1.83952
   A21        1.79938   0.00004  -0.00010   0.00037   0.00029   1.79967
   A22        1.94943  -0.00008  -0.00089  -0.00070  -0.00160   1.94783
   A23        1.96496   0.00009   0.00062   0.00054   0.00115   1.96611
   A24        1.89744  -0.00110   0.00092  -0.00306  -0.00214   1.89531
   A25        1.86206  -0.00041   0.00077   0.00044   0.00121   1.86326
   A26        2.02201   0.00177  -0.00146   0.00298   0.00152   2.02353
   A27        1.85328   0.00037  -0.00032   0.00238   0.00205   1.85534
   A28        1.90757  -0.00037   0.00042  -0.00097  -0.00054   1.90702
   A29        1.91385  -0.00035  -0.00024  -0.00173  -0.00197   1.91188
   A30        1.89832  -0.00023   0.00046  -0.00284  -0.00238   1.89594
   A31        1.97115  -0.00016   0.00058  -0.00027   0.00032   1.97148
   A32        2.05983   0.00025  -0.00042   0.00311   0.00269   2.06252
   A33        1.89881   0.00002  -0.00023  -0.00259  -0.00281   1.89600
   A34        1.88011   0.00008  -0.00020   0.00059   0.00041   1.88052
   A35        1.74620   0.00008  -0.00028   0.00197   0.00165   1.74785
   A36        2.07898   0.00098  -0.00041   0.00193   0.00152   2.08050
   A37        2.06465   0.00015  -0.00015   0.00065   0.00050   2.06514
   A38        2.13751  -0.00112   0.00066  -0.00247  -0.00180   2.13571
   A39        1.85482   0.00022  -0.00063   0.00409   0.00346   1.85829
   A40        1.94753  -0.00026   0.00040  -0.00266  -0.00227   1.94526
   A41        1.91983  -0.00009   0.00028  -0.00243  -0.00216   1.91767
   A42        1.92342  -0.00004  -0.00049  -0.00156  -0.00204   1.92138
   A43        1.89691   0.00021  -0.00032   0.00371   0.00340   1.90030
   A44        1.91977  -0.00003   0.00071  -0.00085  -0.00015   1.91962
   A45        1.90121  -0.00033  -0.00045  -0.00243  -0.00290   1.89831
   A46        1.87508  -0.00052   0.00152  -0.00289  -0.00139   1.87369
   A47        1.86565   0.00039  -0.00047   0.00320   0.00274   1.86839
   A48        1.96257  -0.00112  -0.00001  -0.00381  -0.00384   1.95873
   A49        1.89238   0.00018  -0.00127   0.00027  -0.00098   1.89140
   A50        1.96363   0.00142   0.00065   0.00575   0.00641   1.97004
   A51        1.81315  -0.00066  -0.00060  -0.00516  -0.00578   1.80737
   A52        1.85676   0.00068   0.00164   0.00396   0.00561   1.86237
   A53        1.91453   0.00009  -0.00115   0.00010  -0.00106   1.91347
   A54        1.96471  -0.00019   0.00034   0.00254   0.00290   1.96762
   A55        1.96875   0.00017  -0.00072  -0.00021  -0.00097   1.96778
   A56        1.93790  -0.00008   0.00052  -0.00122  -0.00071   1.93719
   A57        1.80415   0.00020   0.00006  -0.00105  -0.00099   1.80317
   A58        2.04703  -0.00057  -0.00076   0.00285   0.00211   2.04914
   A59        2.11066   0.00050   0.00067  -0.00027   0.00039   2.11104
   A60        1.86029  -0.00009   0.00021  -0.00418  -0.00396   1.85634
   A61        1.78061   0.00024  -0.00043   0.00232   0.00189   1.78250
   A62        1.82799  -0.00021   0.00023  -0.00045  -0.00024   1.82775
   A63        1.94944   0.00030   0.00035   0.00077   0.00113   1.95057
   A64        1.92682  -0.00005  -0.00061   0.00032  -0.00029   1.92653
   A65        1.74897   0.00014   0.00176   0.00681   0.00858   1.75755
   A66        1.95062  -0.00016   0.00004   0.00007   0.00011   1.95072
   A67        1.91694   0.00027  -0.00155  -0.00083  -0.00241   1.91453
   A68        1.96221  -0.00046   0.00016  -0.00662  -0.00647   1.95574
   A69        1.86887  -0.00024   0.00083  -0.00237  -0.00155   1.86732
   A70        1.87874   0.00060  -0.00054   0.00346   0.00292   1.88167
   A71        1.92010  -0.00040   0.00101  -0.00080   0.00021   1.92031
   A72        1.94367  -0.00001  -0.00046   0.00049   0.00002   1.94369
   A73        1.89342   0.00057   0.00009  -0.00082  -0.00074   1.89268
   A74        1.95708  -0.00052  -0.00083  -0.00006  -0.00089   1.95620
   A75        1.96292   0.00368   0.00101   0.01201   0.01302   1.97594
   A76        1.89314  -0.00135  -0.00048  -0.00890  -0.00941   1.88372
   A77        1.89239  -0.00185   0.00038  -0.00074  -0.00040   1.89199
   A78        1.76723   0.00075   0.00005   0.00397   0.00402   1.77125
   A79        2.03095  -0.00113   0.00015  -0.00153  -0.00139   2.02956
   A80        1.90978  -0.00006  -0.00134  -0.00604  -0.00739   1.90238
   A81        1.97182   0.00004   0.00017  -0.00099  -0.00082   1.97100
   A82        1.92439  -0.00013  -0.00025   0.00063   0.00041   1.92480
   A83        1.83856   0.00012   0.00013   0.00027   0.00033   1.83889
   A84        1.85254   0.00019  -0.00064   0.00343   0.00278   1.85531
   A85        1.94418  -0.00035   0.00110  -0.00399  -0.00288   1.94130
   A86        1.93405   0.00012  -0.00051   0.00060   0.00012   1.93416
   A87        1.94608  -0.00003  -0.00002  -0.00084  -0.00087   1.94521
   A88        1.94657  -0.00018   0.00028  -0.00465  -0.00437   1.94220
   A89        1.92471  -0.00006  -0.00012   0.00060   0.00049   1.92519
   A90        1.90156   0.00011  -0.00001   0.00120   0.00119   1.90275
   A91        1.87729   0.00008   0.00017   0.00176   0.00193   1.87921
   A92        1.86451   0.00010  -0.00031   0.00229   0.00198   1.86649
   A93        1.77410   0.00001  -0.00037  -0.00356  -0.00393   1.77017
   A94        1.94558  -0.00016   0.00066  -0.00185  -0.00119   1.94439
   A95        1.94975   0.00029  -0.00006   0.00284   0.00274   1.95249
   A96        1.95491  -0.00008   0.00024  -0.00088  -0.00063   1.95428
   A97        1.94484  -0.00038   0.00039  -0.00184  -0.00144   1.94339
   A98        1.89382   0.00029  -0.00080   0.00473   0.00395   1.89777
   A99        1.91421  -0.00012   0.00065  -0.00169  -0.00105   1.91316
   A100       1.93488   0.00061   0.00014   0.00026   0.00042   1.93530
   A101       1.92549   0.00036   0.00025  -0.00235  -0.00210   1.92339
   A102       1.90296  -0.00058  -0.00155   0.00211   0.00056   1.90352
   A103       1.90360  -0.00009   0.00017  -0.00007   0.00011   1.90370
   A104       1.88210  -0.00021   0.00030   0.00184   0.00213   1.88423
   A105       1.84731   0.00024  -0.00067   0.00174   0.00110   1.84841
   A106       1.96576  -0.00008  -0.00024  -0.00026  -0.00048   1.96529
   A107       1.88667  -0.00014   0.00065  -0.00149  -0.00086   1.88582
   A108       1.96229  -0.00017  -0.00049   0.00038  -0.00017   1.96211
   A109       1.91942   0.00003   0.00084  -0.00143  -0.00057   1.91884
   A110       1.88121   0.00012  -0.00001   0.00091   0.00091   1.88212
   A111       1.97905  -0.00033   0.00041  -0.00260  -0.00219   1.97685
   A112       1.92570  -0.00035   0.00063  -0.00549  -0.00486   1.92084
   A113       1.87966  -0.00015   0.00047  -0.00341  -0.00294   1.87671
   A114       1.92027   0.00036  -0.00071   0.00273   0.00200   1.92228
   A115       1.88472   0.00046  -0.00027   0.00518   0.00490   1.88963
   A116       1.87036   0.00005  -0.00058   0.00412   0.00352   1.87388
   A117       1.88441  -0.00076   0.00001  -0.00319  -0.00317   1.88124
   A118       1.93121   0.00068   0.00028   0.00080   0.00108   1.93229
   A119       1.91148  -0.00006  -0.00087  -0.00177  -0.00264   1.90884
   A120       2.03897  -0.00010   0.00013   0.00033   0.00042   2.03940
   A121       1.83507   0.00008   0.00055   0.00234   0.00290   1.83797
   A122       1.85778   0.00014  -0.00017   0.00149   0.00132   1.85910
   A123       1.93232  -0.00008   0.00045  -0.00000   0.00045   1.93277
   A124       1.72583   0.00002  -0.00043  -0.00002  -0.00044   1.72539
   A125       1.96673  -0.00015   0.00050  -0.00628  -0.00579   1.96094
   A126       2.05329  -0.00015  -0.00020   0.00168   0.00146   2.05475
   A127       1.87414   0.00022  -0.00025   0.00408   0.00383   1.87797
   A128       1.91146   0.00011  -0.00002  -0.00045  -0.00047   1.91099
   A129       1.87889  -0.00077   0.00149  -0.00368  -0.00220   1.87670
   A130       1.95069   0.00007  -0.00072  -0.00002  -0.00073   1.94996
   A131       1.94446   0.00003  -0.00021  -0.00057  -0.00078   1.94368
   A132       1.89253   0.00036   0.00013   0.00200   0.00213   1.89466
   A133       1.89684   0.00014  -0.00018   0.00063   0.00045   1.89728
   A134       1.89899   0.00018  -0.00046   0.00167   0.00121   1.90020
   A135       1.86880  -0.00077   0.00134  -0.00315  -0.00181   1.86700
   A136       1.95749   0.00115  -0.00049   0.00265   0.00216   1.95966
   A137       1.94073  -0.00029  -0.00042   0.00071   0.00029   1.94102
   A138       1.90407  -0.00021  -0.00001  -0.00085  -0.00086   1.90322
   A139       1.90237   0.00006  -0.00009  -0.00066  -0.00076   1.90161
   A140       1.88955   0.00004  -0.00031   0.00114   0.00084   1.89038
   A141       1.88134  -0.00072   0.00141  -0.00337  -0.00196   1.87938
   A142       1.96691   0.00009  -0.00048  -0.00067  -0.00116   1.96575
   A143       1.94850  -0.00003  -0.00009  -0.00091  -0.00100   1.94749
   A144       1.88662   0.00026  -0.00023   0.00179   0.00156   1.88818
   A145       1.89669   0.00018  -0.00011   0.00090   0.00078   1.89748
   A146       1.88188   0.00022  -0.00049   0.00240   0.00192   1.88380
   A147       1.94521  -0.00013  -0.00042  -0.00143  -0.00185   1.94336
   A148       1.95990   0.00030  -0.00021   0.00039   0.00018   1.96009
   A149       1.87921  -0.00086   0.00140  -0.00393  -0.00253   1.87668
   A150       1.88990   0.00026  -0.00046   0.00252   0.00205   1.89195
   A151       1.89603   0.00027  -0.00010   0.00133   0.00122   1.89725
   A152       1.89202   0.00017  -0.00018   0.00120   0.00102   1.89303
   A153       1.92600  -0.00011  -0.00007  -0.00146  -0.00152   1.92448
   A154       1.91351   0.00002   0.00020   0.00044   0.00064   1.91415
   A155       1.94579   0.00003   0.00001  -0.00167  -0.00167   1.94413
   A156       1.89132   0.00003  -0.00015   0.00122   0.00108   1.89240
   A157       1.89392   0.00002  -0.00001   0.00059   0.00057   1.89449
   A158       1.89212   0.00002   0.00001   0.00100   0.00101   1.89314
    D1        2.53147  -0.00093  -0.00104  -0.00670  -0.00774   2.52373
    D2        0.40112   0.00093  -0.00167   0.00107  -0.00060   0.40052
    D3       -1.71035  -0.00067  -0.00302  -0.00590  -0.00892  -1.71927
    D4        0.95304   0.00015  -0.00150   0.01107   0.00958   0.96262
    D5       -1.20992   0.00020  -0.00135   0.01363   0.01228  -1.19764
    D6        3.03727   0.00042  -0.00127   0.01365   0.01238   3.04965
    D7       -2.91014   0.00013   0.00218  -0.00385  -0.00167  -2.91180
    D8        0.29852  -0.00007   0.00018  -0.00557  -0.00539   0.29313
    D9        1.66293  -0.00010  -0.00060   0.00333   0.00273   1.66566
   D10       -0.51883  -0.00007  -0.00045   0.00243   0.00198  -0.51685
   D11       -2.59090   0.00041  -0.00131   0.00631   0.00501  -2.58589
   D12       -2.52877  -0.00005  -0.00813  -0.00647  -0.01461  -2.54338
   D13        1.50310   0.00015  -0.00849  -0.00509  -0.01357   1.48953
   D14       -0.53955  -0.00039  -0.00792  -0.00631  -0.01423  -0.55378
   D15        1.08378   0.00014  -0.00121  -0.00303  -0.00424   1.07954
   D16       -1.04021  -0.00031  -0.00015  -0.00553  -0.00569  -1.04590
   D17       -3.12167  -0.00015  -0.00070  -0.00470  -0.00541  -3.12708
   D18        3.10596   0.00002  -0.01047   0.01547   0.00499   3.11095
   D19       -1.10032  -0.00021  -0.00964   0.01767   0.00803  -1.09228
   D20        0.99707   0.00014  -0.00868   0.01858   0.00990   1.00697
   D21       -1.53642  -0.00177  -0.00995  -0.00287  -0.01278  -1.54920
   D22        0.40349   0.00026  -0.00964   0.00301  -0.00667   0.39682
   D23        2.47586  -0.00161  -0.01129  -0.00963  -0.02092   2.45493
   D24       -2.82619   0.00021  -0.00068   0.00295   0.00227  -2.82392
   D25        1.36884   0.00030  -0.00125   0.00446   0.00322   1.37206
   D26       -0.74977  -0.00036  -0.00021   0.00062   0.00041  -0.74936
   D27        2.73685   0.00007   0.00097  -0.00163  -0.00064   2.73621
   D28       -1.39554  -0.00003  -0.00026  -0.00012  -0.00040  -1.39594
   D29        0.68093  -0.00002   0.00001  -0.00014  -0.00013   0.68080
   D30       -3.12018   0.00007  -0.00003   0.00145   0.00142  -3.11876
   D31        1.08264   0.00016  -0.00038   0.00185   0.00147   1.08411
   D32       -1.03837  -0.00018   0.00067  -0.00012   0.00055  -1.03782
   D33        0.97849   0.00001   0.00356  -0.00504  -0.00148   0.97701
   D34        3.08826  -0.00024   0.00397  -0.01046  -0.00648   3.08178
   D35       -1.16868  -0.00008   0.00375  -0.00575  -0.00201  -1.17069
   D36       -3.02811   0.00028   0.00560   0.00874   0.01433  -3.01378
   D37        1.17862   0.00029   0.00492   0.00862   0.01354   1.19216
   D38       -0.95003  -0.00001   0.00618   0.00688   0.01306  -0.93697
   D39       -0.66310   0.00002   0.00251   0.00907   0.01159  -0.65150
   D40       -2.65504   0.00032   0.00207   0.00756   0.00963  -2.64541
   D41        1.49228  -0.00008   0.00276   0.00748   0.01025   1.50253
   D42        2.79709  -0.00038   0.00527  -0.00497   0.00029   2.79738
   D43        0.80514  -0.00007   0.00482  -0.00648  -0.00167   0.80347
   D44       -1.33072  -0.00047   0.00552  -0.00656  -0.00105  -1.33177
   D45       -0.33838  -0.00011   0.00171  -0.00936  -0.00764  -0.34602
   D46        1.73810  -0.00167   0.00330  -0.01695  -0.01363   1.72447
   D47       -2.36264  -0.00049   0.00320  -0.01200  -0.00879  -2.37144
   D48        2.47748   0.00048  -0.00125   0.00489   0.00364   2.48112
   D49       -1.72923  -0.00108   0.00033  -0.00270  -0.00235  -1.73158
   D50        0.45321   0.00010   0.00023   0.00225   0.00249   0.45570
   D51        1.22893   0.00032  -0.00156   0.01065   0.00910   1.23803
   D52       -2.88577   0.00036  -0.00206   0.01170   0.00964  -2.87612
   D53       -0.69545  -0.00016  -0.00300   0.00253  -0.00046  -0.69590
   D54       -1.59758   0.00023   0.00120  -0.00371  -0.00250  -1.60008
   D55        0.57091   0.00027   0.00070  -0.00266  -0.00195   0.56895
   D56        2.76123  -0.00025  -0.00024  -0.01182  -0.01205   2.74917
   D57       -0.58821   0.00041  -0.00343   0.01406   0.01062  -0.57759
   D58       -2.58961   0.00008  -0.00518   0.01117   0.00598  -2.58363
   D59        1.48382   0.00021  -0.00558   0.01090   0.00533   1.48915
   D60        1.42166   0.00050  -0.00370   0.01638   0.01267   1.43433
   D61       -0.57975   0.00017  -0.00545   0.01348   0.00803  -0.57172
   D62       -2.78950   0.00029  -0.00585   0.01322   0.00738  -2.78212
   D63       -2.61794   0.00031  -0.00220   0.00435   0.00215  -2.61580
   D64        1.66384  -0.00002  -0.00394   0.00145  -0.00250   1.66134
   D65       -0.54592   0.00011  -0.00435   0.00119  -0.00314  -0.54906
   D66        0.70111  -0.00006   0.00416   0.00082   0.00498   0.70609
   D67       -1.45188  -0.00001   0.00522  -0.00027   0.00494  -1.44695
   D68        2.73501  -0.00008   0.00497  -0.00069   0.00429   2.73930
   D69       -1.31120  -0.00019   0.00467  -0.00178   0.00290  -1.30830
   D70        2.81899  -0.00014   0.00574  -0.00288   0.00285   2.82184
   D71        0.72270  -0.00021   0.00549  -0.00329   0.00221   0.72491
   D72        2.72561   0.00009   0.00320   0.01089   0.01409   2.73970
   D73        0.57262   0.00014   0.00426   0.00980   0.01405   0.58667
   D74       -1.52367   0.00007   0.00402   0.00938   0.01340  -1.51027
   D75        2.85004  -0.00032   0.00011   0.00840   0.00851   2.85855
   D76        0.80938  -0.00006   0.00021   0.01282   0.01300   0.82238
   D77       -1.45954   0.00039  -0.00005   0.01042   0.01037  -1.44917
   D78       -1.41901  -0.00024  -0.00019   0.00988   0.00968  -1.40933
   D79        2.82351   0.00002  -0.00010   0.01431   0.01418   2.83769
   D80        0.55460   0.00047  -0.00035   0.01190   0.01155   0.56614
   D81        0.72116   0.00012   0.00083   0.00813   0.00895   0.73012
   D82       -1.31950   0.00039   0.00093   0.01256   0.01345  -1.30605
   D83        2.69477   0.00084   0.00067   0.01016   0.01082   2.70559
   D84        3.02748   0.00045  -0.00024   0.00125   0.00099   3.02847
   D85        0.84638   0.00022  -0.00027  -0.00004  -0.00034   0.84604
   D86       -1.31875   0.00033   0.00163   0.00604   0.00765  -1.31110
   D87        0.92424   0.00004   0.00012   0.00172   0.00183   0.92607
   D88       -1.25686  -0.00020   0.00009   0.00043   0.00050  -1.25636
   D89        2.86120  -0.00008   0.00199   0.00650   0.00849   2.86969
   D90       -1.18979  -0.00004  -0.00010   0.00121   0.00111  -1.18868
   D91        2.91230  -0.00028  -0.00013  -0.00008  -0.00022   2.91208
   D92        0.74717  -0.00016   0.00177   0.00599   0.00776   0.75494
   D93        2.91221   0.00055  -0.00057  -0.00319  -0.00376   2.90845
   D94       -1.26863   0.00014  -0.00199  -0.00150  -0.00348  -1.27211
   D95        0.81503   0.00050  -0.00136  -0.00055  -0.00191   0.81312
   D96       -1.25866   0.00026  -0.00081   0.00050  -0.00031  -1.25897
   D97        0.84368  -0.00014  -0.00222   0.00219  -0.00003   0.84365
   D98        2.92734   0.00022  -0.00159   0.00313   0.00154   2.92888
   D99        0.84478   0.00023  -0.00162   0.00016  -0.00147   0.84331
   D100       2.94712  -0.00018  -0.00303   0.00185  -0.00118   2.94594
   D101      -1.25241   0.00018  -0.00240   0.00280   0.00039  -1.25202
   D102       1.16914  -0.00089   0.00282   0.00432   0.00714   1.17628
   D103      -2.92520  -0.00070   0.00330   0.00293   0.00623  -2.91897
   D104      -0.87028  -0.00051   0.00355   0.00667   0.01021  -0.86007
   D105      -0.96866  -0.00020   0.00300   0.00110   0.00410  -0.96456
   D106       1.22018   0.00000   0.00347  -0.00028   0.00319   1.22337
   D107      -3.00808   0.00019   0.00372   0.00345   0.00717  -3.00091
   D108      -2.98350  -0.00024   0.00330   0.00075   0.00404  -2.97946
   D109      -0.79466  -0.00004   0.00377  -0.00064   0.00314  -0.79152
   D110       1.26026   0.00014   0.00402   0.00310   0.00712   1.26738
   D111      -1.05106   0.00039   0.00398   0.01441   0.01839  -1.03267
   D112      -3.13296   0.00042   0.00407   0.01353   0.01761  -3.11536
   D113       1.05489   0.00036   0.00392   0.01306   0.01699   1.07187
   D114       1.09901  -0.00008   0.00448   0.01174   0.01622   1.11524
   D115      -0.98289  -0.00005   0.00458   0.01086   0.01544  -0.96745
   D116      -3.07822  -0.00011   0.00442   0.01039   0.01481  -3.06341
   D117       3.12392  -0.00004   0.00420   0.01307   0.01727   3.14119
   D118       1.04201  -0.00001   0.00430   0.01219   0.01648   1.05850
   D119      -1.05332  -0.00007   0.00414   0.01172   0.01586  -1.03746
   D120       3.05681   0.00031   0.00059   0.01223   0.01281   3.06962
   D121      -1.14090   0.00015   0.00098   0.00833   0.00930  -1.13160
   D122       0.98121   0.00061   0.00038   0.01511   0.01549   0.99670
   D123      -1.11688  -0.00008   0.00140   0.00666   0.00806  -1.10882
   D124       0.96859  -0.00024   0.00178   0.00276   0.00455   0.97314
   D125       3.09070   0.00022   0.00118   0.00954   0.01074   3.10144
   D126       0.85115   0.00004   0.00098   0.00732   0.00829   0.85945
   D127       2.93662  -0.00012   0.00136   0.00342   0.00479   2.94141
   D128      -1.22446   0.00035   0.00076   0.01020   0.01098  -1.21348
   D129      -0.89670  -0.00021  -0.00082  -0.00123  -0.00206  -0.89876
   D130      -3.06330  -0.00001  -0.00055  -0.00317  -0.00371  -3.06701
   D131       1.20254  -0.00009  -0.00049  -0.00030  -0.00079   1.20175
   D132      -3.05301  -0.00015  -0.00097  -0.00018  -0.00117  -3.05418
   D133       1.06357   0.00006  -0.00070  -0.00212  -0.00281   1.06076
   D134      -0.95377  -0.00002  -0.00064   0.00075   0.00011  -0.95366
   D135       1.24773  -0.00022  -0.00053   0.00163   0.00109   1.24882
   D136      -0.91887  -0.00002  -0.00026  -0.00031  -0.00056  -0.91943
   D137      -2.93621  -0.00010  -0.00020   0.00256   0.00236  -2.93385
   D138       1.56410   0.00015  -0.00006   0.00524   0.00516   1.56926
   D139      -0.52756  -0.00003   0.00031   0.00410   0.00441  -0.52315
   D140      -2.66477   0.00048   0.00105   0.00247   0.00351  -2.66126
   D141      -1.50804  -0.00014  -0.00209   0.00327   0.00117  -1.50687
   D142       2.68349  -0.00031  -0.00172   0.00213   0.00042   2.68391
   D143       0.54628   0.00019  -0.00098   0.00050  -0.00048   0.54580
   D144       1.18049  -0.00027   0.00118  -0.00621  -0.00502   1.17547
   D145      -0.94970  -0.00026   0.00101  -0.00384  -0.00283  -0.95253
   D146      -3.01836  -0.00023   0.00130  -0.00415  -0.00284  -3.02121
   D147      -3.04633  -0.00018   0.00033  -0.00378  -0.00344  -3.04977
   D148       1.10667  -0.00016   0.00016  -0.00141  -0.00125   1.10542
   D149      -0.96200  -0.00014   0.00045  -0.00171  -0.00126  -0.96326
   D150      -0.95521   0.00003   0.00007  -0.00070  -0.00062  -0.95583
   D151      -3.08539   0.00005  -0.00010   0.00166   0.00157  -3.08382
   D152       1.12913   0.00008   0.00019   0.00136   0.00156   1.13068
   D153       0.84423  -0.00022  -0.00348   0.00213  -0.00135   0.84288
   D154      -1.32096   0.00031  -0.00383   0.00556   0.00173  -1.31923
   D155       2.91971   0.00016  -0.00448   0.00133  -0.00315   2.91656
   D156      -1.17980  -0.00056  -0.00270  -0.00355  -0.00624  -1.18604
   D157       2.93820  -0.00002  -0.00305  -0.00011  -0.00316   2.93504
   D158       0.89568  -0.00018  -0.00370  -0.00435  -0.00804   0.88764
   D159       2.99622  -0.00063  -0.00233  -0.00344  -0.00577   2.99046
   D160       0.83104  -0.00009  -0.00268  -0.00001  -0.00269   0.82835
   D161      -1.21149  -0.00024  -0.00333  -0.00424  -0.00756  -1.21905
   D162      -0.84258  -0.00031  -0.00102   0.00429   0.00327  -0.83930
   D163       1.13222  -0.00081  -0.00064   0.00169   0.00109   1.13331
   D164      -2.92478  -0.00079  -0.00092   0.00244   0.00153  -2.92325
   D165      -2.93429   0.00110  -0.00143   0.01148   0.01004  -2.92425
   D166      -0.95949   0.00061  -0.00105   0.00888   0.00785  -0.95163
   D167       1.26669   0.00063  -0.00133   0.00963   0.00830   1.27499
   D168       1.20603   0.00065  -0.00024   0.00965   0.00941   1.21544
   D169      -3.10235   0.00015   0.00014   0.00705   0.00722  -3.09513
   D170      -0.87617   0.00017  -0.00014   0.00781   0.00767  -0.86851
   D171       1.23551   0.00021  -0.00280  -0.00627  -0.00906   1.22645
   D172      -0.78180  -0.00018  -0.00270  -0.00317  -0.00588  -0.78768
   D173      -2.84989  -0.00005  -0.00117   0.00230   0.00114  -2.84874
   D174      -3.00050   0.00013  -0.00423  -0.00728  -0.01152  -3.01201
   D175       1.26538  -0.00026  -0.00413  -0.00418  -0.00833   1.25705
   D176      -0.80270  -0.00013  -0.00260   0.00129  -0.00131  -0.80402
   D177      -0.81869  -0.00020  -0.00473  -0.00798  -0.01272  -0.83141
   D178      -2.83599  -0.00059  -0.00464  -0.00488  -0.00954  -2.84553
   D179       1.37911  -0.00046  -0.00311   0.00059  -0.00252   1.37659
   D180       1.61535  -0.00071   0.00025  -0.01203  -0.01178   1.60358
   D181      -2.70245  -0.00084  -0.00009  -0.01100  -0.01110  -2.71355
   D182      -0.53829  -0.00062  -0.00048  -0.00694  -0.00741  -0.54570
   D183      -0.39660  -0.00005   0.00219  -0.00558  -0.00340  -0.40000
   D184       1.56878  -0.00018   0.00184  -0.00455  -0.00272   1.56606
   D185      -2.55024   0.00004   0.00146  -0.00049   0.00096  -2.54928
   D186      -2.62058   0.00013   0.00188  -0.00784  -0.00596  -2.62654
   D187      -0.65520   0.00000   0.00153  -0.00680  -0.00528  -0.66048
   D188       1.50896   0.00022   0.00115  -0.00274  -0.00160   1.50737
   D189      -0.39503  -0.00018   0.00186   0.00548   0.00735  -0.38768
   D190       1.67460  -0.00000   0.00099   0.00960   0.01061   1.68521
   D191      -2.52110   0.00014   0.00032   0.01080   0.01116  -2.50994
   D192      -2.40495  -0.00005   0.00207   0.00814   0.01020  -2.39475
   D193      -0.33531   0.00012   0.00120   0.01226   0.01346  -0.32185
   D194       1.75218   0.00027   0.00053   0.01346   0.01401   1.76618
   D195       1.99954  -0.00020   0.00238   0.00730   0.00967   2.00921
   D196      -2.21401  -0.00003   0.00151   0.01143   0.01293  -2.20108
   D197      -0.12652   0.00012   0.00084   0.01262   0.01348  -0.11305
   D198       2.99802  -0.00081  -0.00049  -0.00577  -0.00626   2.99177
   D199       0.91974  -0.00066  -0.00066  -0.00654  -0.00720   0.91254
   D200      -1.22558  -0.00093  -0.00015  -0.01299  -0.01313  -1.23872
   D201      -1.29931  -0.00013  -0.00041  -0.00550  -0.00590  -1.30522
   D202       2.90558   0.00003  -0.00057  -0.00627  -0.00684   2.89874
   D203       0.76026  -0.00024  -0.00006  -0.01272  -0.01278   0.74749
   D204       0.63740  -0.00020  -0.00026  -0.00934  -0.00959   0.62781
   D205      -1.44089  -0.00005  -0.00042  -0.01012  -0.01053  -1.45141
   D206       2.69698  -0.00032   0.00009  -0.01656  -0.01647   2.68052
   D207      -0.96515  -0.00038   0.00151  -0.00087   0.00065  -0.96450
   D208       1.19081  -0.00056   0.00184  -0.00649  -0.00465   1.18616
   D209      -3.07739  -0.00034   0.00156  -0.00224  -0.00068  -3.07806
   D210       1.08438   0.00019   0.00111   0.00215   0.00326   1.08764
   D211      -3.04285   0.00001   0.00144  -0.00348  -0.00204  -3.04489
   D212      -1.02785   0.00023   0.00116   0.00077   0.00193  -1.02592
   D213      -3.03684  -0.00008  -0.00019   0.00182   0.00164  -3.03520
   D214      -0.88089  -0.00026   0.00014  -0.00380  -0.00366  -0.88455
   D215       1.13411  -0.00004  -0.00014   0.00045   0.00031   1.13442
   D216       1.03974  -0.00016   0.00007  -0.00217  -0.00210   1.03764
   D217      -1.08188  -0.00047   0.00046  -0.00277  -0.00231  -1.08419
   D218      -3.13299   0.00015   0.00088  -0.00614  -0.00526  -3.13824
   D219      -1.00380  -0.00022  -0.00035  -0.00165  -0.00200  -1.00580
   D220      -3.12542  -0.00053   0.00004  -0.00225  -0.00221  -3.12763
   D221       1.10666   0.00009   0.00046  -0.00562  -0.00516   1.10150
   D222      -3.12923  -0.00058   0.00046  -0.00090  -0.00043  -3.12966
   D223       1.03234  -0.00089   0.00085  -0.00150  -0.00064   1.03170
   D224      -1.01877  -0.00026   0.00128  -0.00486  -0.00359  -1.02236
   D225      -1.13199   0.00054  -0.00605   0.05274   0.04670  -1.08529
   D226       1.03393   0.00011  -0.00546   0.04573   0.04026   1.07419
   D227       3.06987   0.00062  -0.00670   0.05510   0.04841   3.11828
   D228       0.90705   0.00035  -0.00443   0.04897   0.04453   0.95158
   D229       3.07297  -0.00007  -0.00385   0.04195   0.03809   3.11106
   D230      -1.17428   0.00044  -0.00509   0.05132   0.04624  -1.12803
   D231       3.06097   0.00039  -0.00552   0.04896   0.04345   3.10442
   D232      -1.05630  -0.00003  -0.00493   0.04194   0.03701  -1.01929
   D233       0.97964   0.00048  -0.00617   0.05132   0.04515   1.02480
   D234       2.34676   0.00270   0.00534   0.01185   0.01718   2.36394
   D235      -1.82741   0.00257   0.00524   0.01129   0.01651  -1.81091
   D236       0.23724   0.00203   0.00475   0.01341   0.01815   0.25539
   D237       0.11397   0.00020   0.00346  -0.00280   0.00066   0.11463
   D238       2.22298   0.00006   0.00336  -0.00336  -0.00001   2.22297
   D239      -1.99555  -0.00047   0.00288  -0.00124   0.00164  -1.99392
   D240      -1.87461  -0.00002   0.00424  -0.00269   0.00155  -1.87307
   D241       0.23440  -0.00016   0.00414  -0.00326   0.00087   0.23527
   D242       2.29905  -0.00069   0.00366  -0.00114   0.00252   2.30157
   D243      -0.44409  -0.00014  -0.00112  -0.01151  -0.01263  -0.45673
   D244      -2.52293   0.00007  -0.00180  -0.00688  -0.00869  -2.53162
   D245       1.63502   0.00004  -0.00122  -0.01105  -0.01231   1.62271
   D246      -2.58797  -0.00007  -0.00204  -0.00817  -0.01019  -2.59815
   D247       1.61638   0.00014  -0.00271  -0.00354  -0.00624   1.61014
   D248      -0.50886   0.00011  -0.00214  -0.00770  -0.00986  -0.51872
   D249       1.63698  -0.00016  -0.00161  -0.01029  -0.01189   1.62509
   D250      -0.44186   0.00005  -0.00229  -0.00566  -0.00795  -0.44981
   D251      -2.56710   0.00001  -0.00171  -0.00983  -0.01157  -2.57866
   D252      -1.73643  -0.00037  -0.00073  -0.01672  -0.01745  -1.75388
   D253       0.34883  -0.00024  -0.00212  -0.01438  -0.01649   0.33234
   D254       2.46710  -0.00022  -0.00138  -0.01531  -0.01670   2.45040
   D255       2.57558  -0.00033  -0.00047  -0.01292  -0.01337   2.56220
   D256      -1.62234  -0.00020  -0.00186  -0.01058  -0.01241  -1.63476
   D257       0.49592  -0.00019  -0.00112  -0.01151  -0.01262   0.48330
   D258       0.41531  -0.00017  -0.00049  -0.01388  -0.01436   0.40095
   D259       2.50057  -0.00004  -0.00188  -0.01154  -0.01340   2.48717
   D260      -1.66435  -0.00003  -0.00114  -0.01247  -0.01361  -1.67796
         Item               Value     Threshold  Converged?
 Maximum Force            0.003676     0.000450     NO 
 RMS     Force            0.000603     0.000300     NO 
 Maximum Displacement     0.166004     0.001800     NO 
 RMS     Displacement     0.021831     0.001200     NO 
 Predicted change in Energy=-4.795322D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C25H39NO9
 Framework group  C1[X(C25H39NO9)]
 Deg. of freedom   216
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -0.323190   -2.513557    1.456297
      2          1           0       -0.960024   -3.102976    1.013922
      3          8           0        5.269607   -1.110434   -0.810062
      4          1           0        5.351664   -0.945524    0.146154
      5          8           0        2.185417    0.645943    1.612074
      6          8           0        0.788196    3.399823   -0.155553
      7          8           0       -1.765361   -2.578687   -0.748656
      8          1           0       -1.006171   -2.744081   -1.335571
      9          8           0        0.904244   -2.512297   -1.225902
     10          8           0       -4.648149    0.283169    1.206441
     11          8           0       -3.875756   -0.486538   -1.899245
     12          8           0        4.195933   -0.221852    1.547126
     13          7           0       -0.062678   -0.200510    1.518553
     14          6           0       -2.803741   -1.068156    0.689304
     15          1           0       -3.615269   -1.585478    0.163104
     16          1           0       -2.687645   -1.561419    1.664804
     17          6           0        0.780860    1.016183   -0.406493
     18          6           0       -0.418745   -0.258917    2.932098
     19          1           0       -1.326016   -0.867592    3.039666
     20          1           0       -0.696271    0.767622    3.233491
     21          6           0       -2.813572    0.377026   -1.641098
     22          1           0       -2.682363    1.050480   -2.516513
     23          6           0        3.188445    0.090382    0.946994
     24          6           0        2.956816    2.467303   -0.644836
     25          1           0        3.192732    2.616717    0.421694
     26          1           0        3.318594    3.365111   -1.173974
     27          6           0       -0.240125   -1.364077    0.654500
     28          6           0       -1.558248   -1.283373   -0.183153
     29          6           0       -0.656306    1.062458   -1.002202
     30          1           0       -0.500208    1.482342   -2.009416
     31          6           0        0.784800    0.841515    1.112372
     32          1           0        0.509750    1.766283    1.634000
     33          6           0        3.060826   -0.055225   -0.569485
     34          6           0        1.033409   -1.516320   -0.232478
     35          1           0        1.775595   -1.867466    0.506684
     36          6           0       -1.693964    1.984643   -0.298822
     37          1           0       -1.432448    2.204916    0.745111
     38          1           0       -1.752610    2.954686   -0.813646
     39          6           0        3.637015    1.229157   -1.195061
     40          1           0        4.722241    1.258160   -1.018587
     41          1           0        3.490019    1.164749   -2.289534
     42          6           0       -3.031844    1.236022   -0.390893
     43          1           0       -3.880970    1.924462   -0.519734
     44          6           0        1.562672   -0.220448   -0.903616
     45          1           0        1.446883   -0.330856   -1.994240
     46          6           0       -3.280872    0.368982    0.868805
     47          1           0       -2.746500    0.841597    1.717434
     48          6           0        3.900674   -1.256117   -1.058140
     49          1           0        3.529839   -2.191377   -0.600167
     50          1           0        3.768774   -1.349108   -2.149964
     51          6           0        1.448529    2.359297   -0.831500
     52          1           0        1.258340    2.449120   -1.920329
     53          6           0       -1.433038   -0.240778   -1.309870
     54          1           0       -0.979270   -0.742573   -2.179011
     55          6           0       -3.746709   -1.233596   -3.074912
     56          1           0       -4.695877   -1.769293   -3.233357
     57          1           0       -2.930980   -1.977214   -3.000114
     58          1           0       -3.556703   -0.578998   -3.951270
     59          6           0        1.271415   -3.831581   -0.882669
     60          1           0        1.423046   -4.378500   -1.825671
     61          1           0        0.491769   -4.342596   -0.291157
     62          1           0        2.212282   -3.846878   -0.303652
     63          6           0       -5.149061    1.389704    1.893923
     64          1           0       -6.209404    1.192228    2.118459
     65          1           0       -5.089290    2.324672    1.299356
     66          1           0       -4.607606    1.556659    2.849090
     67          6           0        0.671203    4.599967   -0.863439
     68          1           0        0.076346    4.465764   -1.790454
     69          1           0        1.657417    5.023623   -1.138918
     70          1           0        0.152094    5.319957   -0.211917
     71          6           0        0.660839   -0.793075    3.871601
     72          1           0        0.946322   -1.816962    3.581851
     73          1           0        0.274424   -0.817875    4.906214
     74          1           0        1.561042   -0.159242    3.850547
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.1880407           0.1081770           0.0972497
 Standard basis: def2SVPP (5D, 7F)
 There are   603 symmetry adapted cartesian basis functions of A   symmetry.
 There are   568 symmetry adapted basis functions of A   symmetry.
   568 basis functions,  1031 primitive gaussians,   603 cartesian basis functions
   134 alpha electrons      134 beta electrons
       nuclear repulsion energy      4768.1820288964 Hartrees.
 NAtoms=   74 NActive=   74 NUniq=   74 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Nuclear repulsion after empirical dispersion term =     4768.0851348904 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : C-PCM.
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : On-the-fly selection.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   74.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Chloroform, Eps=   4.711300 Eps(inf)=   2.090627
 ------------------------------------------------------------------------------
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   41616 NPrTT=  166748 LenC2=   38218 LenP2D=  100303.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   568 RedAO= T EigKep=  3.06D-04  NBF=   568
 NBsUse=   568 1.00D-06 EigRej= -1.00D+00 NBFU=   568
 Initial guess from the checkpoint file:  "checkpoint.chk"
 B after Tr=    -0.000000   -0.000000   -0.000000
         Rot=    0.999989    0.004345   -0.000066   -0.001855 Ang=   0.54 deg.
 ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor= 4639 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor= 4639 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Inv3:  Mode=1 IEnd=    41985243.
 Iteration    1 A*A^-1 deviation from unit magnitude is 1.12D-14 for   3731.
 Iteration    1 A*A^-1 deviation from orthogonality  is 6.77D-15 for   3731    940.
 Iteration    1 A^-1*A deviation from unit magnitude is 1.12D-14 for   3731.
 Iteration    1 A^-1*A deviation from orthogonality  is 4.00D-15 for   3727    937.
 Error on total polarization charges =  0.00896
 SCF Done:  E(RwB97XD) =  -1706.07861562     A.U. after   10 cycles
            NFock= 10  Conv=0.94D-08     -V/T= 2.0094
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   41616 NPrTT=  166748 LenC2=   38218 LenP2D=  100303.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8          -0.000318525   -0.000133661    0.000971132
      2        1           0.000464249   -0.000216492   -0.000409880
      3        8          -0.000504425   -0.001588668   -0.000980996
      4        1           0.000225507    0.000252386    0.000903869
      5        8           0.000705449    0.000326193    0.000003036
      6        8           0.000784941    0.001062416    0.000360856
      7        8          -0.000940025   -0.000199661   -0.000375045
      8        1          -0.000611275   -0.000290462   -0.000101971
      9        8           0.000672989   -0.000297099   -0.000695323
     10        8           0.000081506    0.000284214   -0.000469158
     11        8           0.000081030    0.000585161    0.000047313
     12        8          -0.000000189    0.000822161    0.000319388
     13        7          -0.000513247   -0.000209562    0.000099464
     14        6           0.000402642    0.000327089    0.000382818
     15        1          -0.000315665   -0.000238380    0.000232764
     16        1          -0.000089761    0.000134478    0.000406643
     17        6          -0.000183471   -0.000145920    0.000573903
     18        6           0.000786112    0.000277333   -0.000037263
     19        1          -0.000119169   -0.000228235   -0.000293734
     20        1          -0.000017202   -0.000173738   -0.000226279
     21        6           0.000066188   -0.000308551    0.000365110
     22        1          -0.000225129    0.000341695   -0.000094160
     23        6           0.000609984   -0.000549107   -0.000350922
     24        6           0.000591777   -0.000480747    0.000692480
     25        1           0.000102661    0.000034673   -0.000325754
     26        1          -0.000183485    0.000218531   -0.000182813
     27        6          -0.000156416    0.000317072   -0.000977505
     28        6          -0.000031094    0.000000991   -0.000291712
     29        6          -0.000056816   -0.001087133   -0.000420428
     30        1          -0.000410564    0.000204218    0.000180949
     31        6           0.000935443    0.000341136   -0.000435368
     32        1          -0.000964178   -0.000596179    0.000324512
     33        6           0.000116072    0.000001587   -0.000388974
     34        6          -0.000466047    0.000651322    0.000796008
     35        1           0.000361841   -0.000080135    0.000060114
     36        6          -0.000062974    0.000611742    0.001084009
     37        1          -0.000016923   -0.000073242   -0.000248202
     38        1          -0.000136764   -0.000167593   -0.000037210
     39        6          -0.000394143   -0.000157680   -0.000489019
     40        1          -0.000067822    0.000148998    0.000038101
     41        1          -0.000009117    0.000341230    0.000135816
     42        6           0.000306447    0.000103404   -0.000324659
     43        1          -0.000183631   -0.000057610   -0.000206352
     44        6           0.000379093   -0.000618356   -0.000549895
     45        1          -0.000214305    0.000078921    0.000101835
     46        6          -0.000327615   -0.000021795    0.000811401
     47        1           0.000056118    0.000007862   -0.000622284
     48        6          -0.000330771    0.000941595   -0.000177485
     49        1           0.000271836   -0.000132282   -0.000204534
     50        1           0.000115323    0.000334416    0.000324163
     51        6          -0.000280731   -0.000820221   -0.000245638
     52        1          -0.000172815    0.000316557   -0.000068861
     53        6           0.000012269   -0.000211789    0.000368066
     54        1           0.000220048    0.000103043    0.000170907
     55        6          -0.000420579   -0.000749226   -0.000669524
     56        1           0.000105763    0.000017734    0.000349468
     57        1           0.000281039    0.000050546    0.000115190
     58        1          -0.000082450    0.000280615    0.000040779
     59        6          -0.000010623    0.000779012    0.000065065
     60        1           0.000269788   -0.000141839    0.000207450
     61        1           0.000035554   -0.000065237    0.000073798
     62        1           0.000146099   -0.000075457    0.000045589
     63        6           0.000389662   -0.000256404    0.001112160
     64        1          -0.000277009   -0.000115078   -0.000210874
     65        1          -0.000104048    0.000227440   -0.000099291
     66        1           0.000127530   -0.000068753   -0.000301957
     67        6           0.000100783   -0.001021788   -0.000005652
     68        1          -0.000152415    0.000107055    0.000193770
     69        1           0.000254672    0.000366446   -0.000019010
     70        1          -0.000265007    0.000224899   -0.000214858
     71        6          -0.000393711    0.000308907    0.000205233
     72        1          -0.000047648   -0.000051140   -0.000005426
     73        1           0.000010113   -0.000144173   -0.000208836
     74        1          -0.000012746    0.000240317   -0.000196304
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001588668 RMS     0.000412202

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001686521 RMS     0.000289241
 Search for a local minimum.
 Step number   9 out of a maximum of  444
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    6    7    8    9
 DE= -3.14D-04 DEPred=-4.80D-04 R= 6.55D-01
 TightC=F SS=  1.41D+00  RLast= 1.91D-01 DXNew= 1.8675D+00 5.7449D-01
 Trust test= 6.55D-01 RLast= 1.91D-01 DXMaxT set to 1.11D+00
 ITU=  1  1  0  1  1  0  0  1  0
     Eigenvalues ---    0.00260   0.00392   0.00441   0.00575   0.00605
     Eigenvalues ---    0.00670   0.00750   0.00781   0.00862   0.01015
     Eigenvalues ---    0.01114   0.01196   0.01213   0.01256   0.01274
     Eigenvalues ---    0.01339   0.01371   0.01388   0.01417   0.01443
     Eigenvalues ---    0.01453   0.01486   0.01501   0.01577   0.01882
     Eigenvalues ---    0.02063   0.02199   0.02404   0.02652   0.02960
     Eigenvalues ---    0.03076   0.03303   0.03733   0.03735   0.03825
     Eigenvalues ---    0.03925   0.04019   0.04072   0.04090   0.04190
     Eigenvalues ---    0.04257   0.04329   0.04486   0.04597   0.04694
     Eigenvalues ---    0.04758   0.04846   0.04927   0.04971   0.05024
     Eigenvalues ---    0.05200   0.05243   0.05300   0.05372   0.05387
     Eigenvalues ---    0.05454   0.05508   0.05602   0.05610   0.05679
     Eigenvalues ---    0.05779   0.05794   0.05843   0.06043   0.06190
     Eigenvalues ---    0.06451   0.06835   0.06946   0.07119   0.07203
     Eigenvalues ---    0.07244   0.07384   0.07541   0.07718   0.07972
     Eigenvalues ---    0.08021   0.08114   0.08518   0.08639   0.08808
     Eigenvalues ---    0.08887   0.09002   0.09368   0.09913   0.09938
     Eigenvalues ---    0.09967   0.10003   0.10023   0.10148   0.10361
     Eigenvalues ---    0.10412   0.10425   0.10467   0.10483   0.10484
     Eigenvalues ---    0.10785   0.10878   0.11288   0.11765   0.11937
     Eigenvalues ---    0.12872   0.13205   0.14035   0.14182   0.14654
     Eigenvalues ---    0.15132   0.15285   0.15931   0.15967   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16005   0.16022   0.16298   0.16874   0.17128
     Eigenvalues ---    0.17819   0.18061   0.18878   0.19210   0.20962
     Eigenvalues ---    0.21775   0.22084   0.22295   0.22550   0.23669
     Eigenvalues ---    0.24156   0.24723   0.24793   0.24941   0.25006
     Eigenvalues ---    0.25061   0.25385   0.25561   0.25654   0.25884
     Eigenvalues ---    0.25926   0.26062   0.26650   0.26944   0.27226
     Eigenvalues ---    0.27809   0.28055   0.28090   0.28173   0.28474
     Eigenvalues ---    0.29079   0.29193   0.29746   0.29970   0.31024
     Eigenvalues ---    0.33323   0.34340   0.35556   0.38024   0.39151
     Eigenvalues ---    0.40032   0.40516   0.40764   0.41261   0.41730
     Eigenvalues ---    0.42079   0.42432   0.42495   0.42724   0.43509
     Eigenvalues ---    0.43977   0.51162   0.51369   0.51377   0.51382
     Eigenvalues ---    0.51386   0.51392   0.51394   0.51405   0.51748
     Eigenvalues ---    0.53322   0.53338   0.53353   0.53365   0.53373
     Eigenvalues ---    0.53375   0.53381   0.53382   0.53394   0.53413
     Eigenvalues ---    0.53546   0.53642   0.54246   0.55317   0.55431
     Eigenvalues ---    0.55441   0.55447   0.55460   0.55471   0.55480
     Eigenvalues ---    0.55486   0.55509   0.55510   0.55517   0.55523
     Eigenvalues ---    0.55557   0.55613   0.73023   0.96848   1.00880
     Eigenvalues ---    1.00976
 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:     9    8    7    6
 RFO step:  Lambda=-3.27432953D-04.
 DidBck=T Rises=F RFO-DIIS coefs:    0.62496    0.60948   -0.04092   -0.19352
 Iteration  1 RMS(Cart)=  0.01491684 RMS(Int)=  0.00020601
 Iteration  2 RMS(Cart)=  0.00027685 RMS(Int)=  0.00001212
 Iteration  3 RMS(Cart)=  0.00000007 RMS(Int)=  0.00001212
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.84058   0.00047  -0.00311   0.00427   0.00116   1.84175
    R2        2.65309  -0.00051   0.00186  -0.00320  -0.00134   2.65175
    R3        1.84021   0.00080  -0.00310   0.00430   0.00121   1.84141
    R4        2.64342   0.00069   0.00106  -0.00135  -0.00028   2.64313
    R5        2.50490   0.00007  -0.00063   0.00117   0.00054   2.50544
    R6        2.83439  -0.00099  -0.00075   0.00119   0.00044   2.83482
    R7        2.65615   0.00088  -0.00339   0.00579   0.00240   2.65855
    R8        2.64233   0.00019  -0.00242   0.00432   0.00190   2.64423
    R9        1.84013   0.00062  -0.00314   0.00397   0.00083   1.84095
   R10        2.69942   0.00076   0.00146  -0.00195  -0.00049   2.69892
   R11        2.66950   0.00010  -0.00339   0.00473   0.00134   2.67084
   R12        2.66788  -0.00025  -0.00289   0.00452   0.00163   2.66951
   R13        2.66633   0.00020  -0.00142   0.00259   0.00117   2.66750
   R14        2.63748   0.00043  -0.00307   0.00554   0.00247   2.63995
   R15        2.63250   0.00018  -0.00186   0.00323   0.00137   2.63387
   R16        2.64355   0.00034  -0.00252   0.00484   0.00231   2.64587
   R17        2.29326   0.00020   0.00038  -0.00080  -0.00042   2.29284
   R18        2.75687  -0.00019  -0.00142   0.00200   0.00058   2.75744
   R19        2.75923  -0.00071  -0.00168   0.00162  -0.00005   2.75919
   R20        2.65170   0.00034  -0.00011  -0.00042  -0.00054   2.65116
   R21        2.07275  -0.00040   0.00072  -0.00093  -0.00021   2.07254
   R22        2.07731   0.00026  -0.00007   0.00040   0.00033   2.07764
   R23        2.90228   0.00044  -0.00126   0.00182   0.00055   2.90284
   R24        2.88159  -0.00006  -0.00167   0.00227   0.00058   2.88218
   R25        2.94122  -0.00082  -0.00191   0.00196   0.00005   2.94127
   R26        2.88916  -0.00003  -0.00099   0.00094  -0.00005   2.88912
   R27        2.91999  -0.00002  -0.00031   0.00069   0.00035   2.92034
   R28        2.94601  -0.00026   0.00106  -0.00126  -0.00022   2.94580
   R29        2.07457  -0.00004   0.00013  -0.00017  -0.00004   2.07453
   R30        2.08867  -0.00016   0.00059  -0.00077  -0.00019   2.08849
   R31        2.88670   0.00043  -0.00238   0.00423   0.00186   2.88856
   R32        2.10186  -0.00040   0.00137  -0.00221  -0.00084   2.10102
   R33        2.89599   0.00014   0.00086  -0.00180  -0.00094   2.89505
   R34        2.92588  -0.00005  -0.00013   0.00024   0.00011   2.92599
   R35        2.88899   0.00045   0.00165  -0.00106   0.00059   2.88958
   R36        2.08339  -0.00026   0.00069  -0.00093  -0.00025   2.08314
   R37        2.08464  -0.00031   0.00056  -0.00088  -0.00032   2.08433
   R38        2.86493   0.00070  -0.00262   0.00475   0.00215   2.86708
   R39        2.87924  -0.00009   0.00097  -0.00102  -0.00005   2.87919
   R40        2.95525  -0.00169   0.00246  -0.00637  -0.00392   2.95133
   R41        2.94688  -0.00137  -0.00058  -0.00123  -0.00181   2.94507
   R42        2.91053   0.00015  -0.00042   0.00088   0.00045   2.91098
   R43        2.08312  -0.00034   0.00074  -0.00135  -0.00061   2.08251
   R44        2.94088   0.00013  -0.00284   0.00566   0.00284   2.94372
   R45        2.92535  -0.00015  -0.00063   0.00166   0.00103   2.92638
   R46        2.07263  -0.00030   0.00038  -0.00081  -0.00043   2.07220
   R47        2.91102  -0.00008   0.00036  -0.00096  -0.00059   2.91044
   R48        2.91741  -0.00047  -0.00115   0.00089  -0.00025   2.91716
   R49        2.91917   0.00028   0.00032  -0.00013   0.00019   2.91935
   R50        2.08770  -0.00031   0.00130  -0.00196  -0.00066   2.08704
   R51        2.93354   0.00001  -0.00195   0.00335   0.00140   2.93494
   R52        2.07587  -0.00023   0.00073  -0.00118  -0.00046   2.07541
   R53        2.07824   0.00003   0.00044  -0.00023   0.00020   2.07844
   R54        2.90234   0.00033  -0.00162   0.00299   0.00137   2.90370
   R55        2.07844   0.00002   0.00019  -0.00009   0.00010   2.07854
   R56        2.09037  -0.00032   0.00079  -0.00123  -0.00043   2.08994
   R57        2.08004  -0.00021   0.00051  -0.00085  -0.00034   2.07970
   R58        2.92792  -0.00004   0.00025   0.00038   0.00063   2.92855
   R59        2.08304  -0.00018   0.00071  -0.00110  -0.00038   2.08265
   R60        2.09503  -0.00059   0.00142  -0.00254  -0.00112   2.09392
   R61        2.08895  -0.00009   0.00055  -0.00087  -0.00032   2.08864
   R62        2.08567  -0.00042   0.00093  -0.00157  -0.00064   2.08503
   R63        2.09563  -0.00024   0.00115  -0.00164  -0.00049   2.09514
   R64        2.08137  -0.00027   0.00080  -0.00135  -0.00055   2.08082
   R65        2.08127  -0.00018   0.00027  -0.00026   0.00002   2.08129
   R66        2.09067  -0.00030   0.00064  -0.00085  -0.00021   2.09046
   R67        2.09803  -0.00030   0.00080  -0.00109  -0.00029   2.09774
   R68        2.07987  -0.00016   0.00018  -0.00011   0.00007   2.07994
   R69        2.08630  -0.00007   0.00051  -0.00048   0.00003   2.08633
   R70        2.08789  -0.00009   0.00042  -0.00035   0.00007   2.08796
   R71        2.08191  -0.00021   0.00029  -0.00032  -0.00003   2.08188
   R72        2.09687  -0.00027   0.00079  -0.00096  -0.00017   2.09670
   R73        2.09869  -0.00033   0.00092  -0.00121  -0.00029   2.09840
   R74        2.09685  -0.00026   0.00077  -0.00100  -0.00022   2.09663
   R75        2.09410  -0.00042   0.00070  -0.00115  -0.00045   2.09365
   R76        2.08071  -0.00023   0.00026  -0.00033  -0.00007   2.08064
   R77        2.08196   0.00003   0.00038  -0.00029   0.00009   2.08205
   R78        2.08757  -0.00022   0.00037  -0.00052  -0.00015   2.08742
   R79        2.08089  -0.00028   0.00036  -0.00044  -0.00008   2.08081
    A1        1.84914  -0.00083   0.00577  -0.00905  -0.00328   1.84586
    A2        1.84860  -0.00014   0.00753  -0.01147  -0.00394   1.84466
    A3        2.20694  -0.00005   0.00116  -0.00154  -0.00037   2.20657
    A4        2.01666   0.00012   0.00089  -0.00093  -0.00004   2.01662
    A5        1.85416   0.00005   0.00831  -0.01286  -0.00455   1.84962
    A6        2.05342  -0.00087  -0.00021  -0.00133  -0.00155   2.05187
    A7        2.00142  -0.00026   0.00155  -0.00326  -0.00171   1.99971
    A8        2.00033  -0.00021   0.00034  -0.00144  -0.00110   1.99923
    A9        2.10809  -0.00153  -0.00016  -0.00115  -0.00133   2.10676
   A10        2.04610   0.00161  -0.00250   0.00560   0.00312   2.04922
   A11        2.08734  -0.00007   0.00007   0.00005   0.00012   2.08746
   A12        1.86735   0.00013  -0.00125   0.00281   0.00154   1.86889
   A13        1.83526  -0.00024  -0.00203   0.00426   0.00225   1.83751
   A14        1.84364   0.00010  -0.00284   0.00615   0.00335   1.84699
   A15        1.93434   0.00010   0.00307  -0.00502  -0.00191   1.93242
   A16        1.92995  -0.00023   0.00280  -0.00549  -0.00265   1.92730
   A17        2.04057   0.00015  -0.00057  -0.00097  -0.00165   2.03892
   A18        1.96710  -0.00004  -0.00016  -0.00021  -0.00038   1.96672
   A19        1.94750  -0.00019  -0.00061  -0.00071  -0.00132   1.94618
   A20        1.83952  -0.00012   0.00178  -0.00281  -0.00100   1.83852
   A21        1.79967   0.00004  -0.00034   0.00145   0.00112   1.80079
   A22        1.94783   0.00013  -0.00185   0.00173  -0.00013   1.94770
   A23        1.96611   0.00019   0.00107   0.00071   0.00176   1.96787
   A24        1.89531  -0.00039   0.00292  -0.00623  -0.00330   1.89200
   A25        1.86326  -0.00022   0.00082  -0.00007   0.00073   1.86399
   A26        2.02353   0.00042  -0.00337   0.00450   0.00113   2.02466
   A27        1.85534   0.00013  -0.00122   0.00292   0.00169   1.85703
   A28        1.90702  -0.00017   0.00128  -0.00274  -0.00146   1.90556
   A29        1.91188   0.00021  -0.00029   0.00162   0.00132   1.91320
   A30        1.89594  -0.00001   0.00137  -0.00243  -0.00106   1.89487
   A31        1.97148   0.00005   0.00106  -0.00092   0.00015   1.97162
   A32        2.06252  -0.00001  -0.00100   0.00193   0.00093   2.06345
   A33        1.89600  -0.00002   0.00013  -0.00076  -0.00062   1.89537
   A34        1.88052  -0.00006  -0.00059   0.00039  -0.00019   1.88032
   A35        1.74785   0.00004  -0.00114   0.00197   0.00081   1.74866
   A36        2.08050  -0.00097  -0.00105  -0.00046  -0.00154   2.07896
   A37        2.06514   0.00017  -0.00078   0.00181   0.00102   2.06616
   A38        2.13571   0.00082   0.00168  -0.00043   0.00122   2.13693
   A39        1.85829   0.00006  -0.00238   0.00453   0.00215   1.86044
   A40        1.94526  -0.00006   0.00162  -0.00298  -0.00136   1.94390
   A41        1.91767  -0.00007   0.00113  -0.00282  -0.00169   1.91598
   A42        1.92138   0.00004  -0.00045  -0.00036  -0.00081   1.92057
   A43        1.90030   0.00014  -0.00164   0.00393   0.00230   1.90261
   A44        1.91962  -0.00010   0.00152  -0.00195  -0.00045   1.91917
   A45        1.89831  -0.00016   0.00136  -0.00316  -0.00181   1.89649
   A46        1.87369   0.00004   0.00222  -0.00285  -0.00062   1.87308
   A47        1.86839   0.00014  -0.00265   0.00419   0.00154   1.86993
   A48        1.95873   0.00005   0.00349  -0.00374  -0.00025   1.95848
   A49        1.89140   0.00031  -0.00013   0.00182   0.00168   1.89308
   A50        1.97004  -0.00037  -0.00437   0.00382  -0.00056   1.96948
   A51        1.80737   0.00075   0.00094   0.00219   0.00311   1.81049
   A52        1.86237  -0.00064  -0.00100  -0.00034  -0.00133   1.86104
   A53        1.91347   0.00012  -0.00141   0.00155   0.00013   1.91360
   A54        1.96762  -0.00033   0.00184  -0.00280  -0.00093   1.96669
   A55        1.96778  -0.00017  -0.00091   0.00064  -0.00032   1.96746
   A56        1.93719   0.00028   0.00047  -0.00094  -0.00046   1.93673
   A57        1.80317  -0.00001   0.00005  -0.00071  -0.00066   1.80250
   A58        2.04914  -0.00010  -0.00093   0.00055  -0.00038   2.04875
   A59        2.11104  -0.00024   0.00104  -0.00148  -0.00042   2.11062
   A60        1.85634   0.00012   0.00141  -0.00083   0.00059   1.85693
   A61        1.78250   0.00007  -0.00179   0.00399   0.00220   1.78469
   A62        1.82775   0.00022   0.00019  -0.00089  -0.00071   1.82705
   A63        1.95057  -0.00015   0.00030  -0.00073  -0.00042   1.95016
   A64        1.92653   0.00003  -0.00086   0.00085  -0.00002   1.92651
   A65        1.75755  -0.00032   0.00029   0.00027   0.00057   1.75812
   A66        1.95072  -0.00001   0.00009  -0.00062  -0.00053   1.95019
   A67        1.91453   0.00046  -0.00239   0.00537   0.00298   1.91750
   A68        1.95574  -0.00004   0.00261  -0.00509  -0.00249   1.95325
   A69        1.86732   0.00002   0.00195  -0.00190   0.00006   1.86737
   A70        1.88167  -0.00028  -0.00187   0.00212   0.00026   1.88193
   A71        1.92031   0.00034   0.00177   0.00066   0.00242   1.92273
   A72        1.94369   0.00001  -0.00104   0.00042  -0.00064   1.94305
   A73        1.89268  -0.00009  -0.00098  -0.00018  -0.00116   1.89153
   A74        1.95620   0.00002   0.00032  -0.00115  -0.00084   1.95536
   A75        1.97594  -0.00100  -0.00690   0.00689  -0.00002   1.97593
   A76        1.88372   0.00036   0.00474  -0.00562  -0.00085   1.88287
   A77        1.89199   0.00048   0.00097  -0.00075   0.00025   1.89224
   A78        1.77125  -0.00009  -0.00150   0.00363   0.00214   1.77339
   A79        2.02956   0.00032   0.00080  -0.00110  -0.00030   2.02926
   A80        1.90238  -0.00007   0.00256  -0.00385  -0.00128   1.90110
   A81        1.97100   0.00016   0.00098  -0.00130  -0.00032   1.97068
   A82        1.92480  -0.00017  -0.00068  -0.00017  -0.00083   1.92397
   A83        1.83889  -0.00025   0.00031  -0.00036  -0.00008   1.83881
   A84        1.85531   0.00001  -0.00231   0.00394   0.00163   1.85694
   A85        1.94130   0.00003   0.00293  -0.00390  -0.00097   1.94034
   A86        1.93416   0.00022  -0.00121   0.00174   0.00054   1.93471
   A87        1.94521  -0.00001   0.00066   0.00023   0.00088   1.94609
   A88        1.94220   0.00001   0.00168  -0.00359  -0.00190   1.94030
   A89        1.92519   0.00005  -0.00037   0.00035  -0.00001   1.92518
   A90        1.90275  -0.00007  -0.00041   0.00008  -0.00032   1.90243
   A91        1.87921  -0.00006  -0.00038   0.00040   0.00002   1.87924
   A92        1.86649   0.00008  -0.00134   0.00275   0.00141   1.86791
   A93        1.77017   0.00009   0.00027  -0.00132  -0.00105   1.76912
   A94        1.94439  -0.00004   0.00147  -0.00268  -0.00120   1.94319
   A95        1.95249   0.00007  -0.00086   0.00158   0.00070   1.95319
   A96        1.95428   0.00003   0.00069  -0.00042   0.00028   1.95456
   A97        1.94339  -0.00016   0.00158  -0.00236  -0.00078   1.94261
   A98        1.89777   0.00002  -0.00286   0.00467   0.00183   1.89960
   A99        1.91316   0.00002   0.00147  -0.00255  -0.00110   1.91206
   A100       1.93530  -0.00016  -0.00018   0.00011  -0.00008   1.93521
   A101       1.92339   0.00000  -0.00036   0.00034  -0.00001   1.92337
   A102       1.90352  -0.00001   0.00027  -0.00016   0.00012   1.90365
   A103       1.90370   0.00001  -0.00007   0.00007  -0.00001   1.90369
   A104       1.88423   0.00014  -0.00115   0.00226   0.00111   1.88535
   A105       1.84841   0.00013  -0.00144   0.00284   0.00143   1.84984
   A106       1.96529  -0.00010  -0.00017  -0.00017  -0.00032   1.96496
   A107       1.88582  -0.00003   0.00125  -0.00168  -0.00044   1.88538
   A108       1.96211  -0.00004  -0.00093   0.00070  -0.00031   1.96180
   A109       1.91884  -0.00006   0.00190  -0.00306  -0.00115   1.91770
   A110       1.88212   0.00009  -0.00042   0.00113   0.00073   1.88285
   A111       1.97685   0.00027   0.00106  -0.00088   0.00017   1.97703
   A112       1.92084   0.00049   0.00208   0.00074   0.00281   1.92365
   A113       1.87671  -0.00037   0.00135  -0.00603  -0.00469   1.87202
   A114       1.92228  -0.00018  -0.00144   0.00321   0.00177   1.92405
   A115       1.88963  -0.00024  -0.00151   0.00081  -0.00070   1.88893
   A116       1.87388  -0.00002  -0.00171   0.00210   0.00040   1.87428
   A117       1.88124  -0.00056   0.00095  -0.00407  -0.00309   1.87815
   A118       1.93229   0.00062   0.00008   0.00222   0.00231   1.93460
   A119       1.90884   0.00006  -0.00067   0.00060  -0.00008   1.90876
   A120       2.03940  -0.00009  -0.00001  -0.00063  -0.00069   2.03870
   A121       1.83797  -0.00001   0.00028   0.00034   0.00062   1.83859
   A122       1.85910  -0.00003  -0.00072   0.00165   0.00095   1.86004
   A123       1.93277   0.00003   0.00097  -0.00140  -0.00044   1.93233
   A124       1.72539   0.00001  -0.00070   0.00050  -0.00020   1.72520
   A125       1.96094   0.00007   0.00279  -0.00561  -0.00282   1.95811
   A126       2.05475  -0.00002  -0.00107   0.00274   0.00166   2.05641
   A127       1.87797  -0.00002  -0.00150   0.00327   0.00178   1.87975
   A128       1.91099  -0.00005  -0.00011  -0.00036  -0.00047   1.91052
   A129       1.87670  -0.00045   0.00324  -0.00566  -0.00241   1.87429
   A130       1.94996   0.00002  -0.00082   0.00065  -0.00017   1.94979
   A131       1.94368   0.00003   0.00001  -0.00022  -0.00022   1.94346
   A132       1.89466   0.00021  -0.00051   0.00202   0.00150   1.89617
   A133       1.89728   0.00010  -0.00062   0.00096   0.00034   1.89762
   A134       1.90020   0.00010  -0.00126   0.00224   0.00098   1.90118
   A135       1.86700  -0.00046   0.00307  -0.00530  -0.00223   1.86476
   A136       1.95966   0.00003  -0.00200   0.00305   0.00104   1.96070
   A137       1.94102  -0.00012   0.00011  -0.00035  -0.00024   1.94078
   A138       1.90322   0.00022   0.00016   0.00016   0.00032   1.90354
   A139       1.90161   0.00022  -0.00015   0.00043   0.00028   1.90188
   A140       1.89038   0.00013  -0.00110   0.00191   0.00081   1.89119
   A141       1.87938  -0.00049   0.00311  -0.00560  -0.00249   1.87689
   A142       1.96575   0.00012  -0.00026   0.00026   0.00001   1.96575
   A143       1.94749   0.00001   0.00032  -0.00066  -0.00035   1.94715
   A144       1.88818   0.00014  -0.00104   0.00202   0.00098   1.88917
   A145       1.89748   0.00013  -0.00056   0.00110   0.00054   1.89802
   A146       1.88380   0.00010  -0.00162   0.00299   0.00136   1.88516
   A147       1.94336   0.00007  -0.00017  -0.00024  -0.00042   1.94294
   A148       1.96009   0.00019  -0.00011   0.00085   0.00073   1.96082
   A149       1.87668  -0.00058   0.00322  -0.00626  -0.00304   1.87364
   A150       1.89195   0.00010  -0.00155   0.00305   0.00149   1.89344
   A151       1.89725   0.00013  -0.00063   0.00135   0.00072   1.89797
   A152       1.89303   0.00009  -0.00075   0.00126   0.00051   1.89354
   A153       1.92448  -0.00001   0.00025  -0.00105  -0.00080   1.92368
   A154       1.91415  -0.00010   0.00038  -0.00040  -0.00003   1.91413
   A155       1.94413   0.00021   0.00053  -0.00051   0.00002   1.94414
   A156       1.89240   0.00001  -0.00061   0.00091   0.00030   1.89270
   A157       1.89449  -0.00011  -0.00024   0.00012  -0.00012   1.89437
   A158       1.89314   0.00000  -0.00036   0.00102   0.00066   1.89379
    D1        2.52373  -0.00015   0.00217  -0.00714  -0.00497   2.51877
    D2        0.40052  -0.00014  -0.00413   0.00087  -0.00326   0.39726
    D3       -1.71927   0.00020   0.00128  -0.00439  -0.00311  -1.72238
    D4        0.96262  -0.00007  -0.00481  -0.00050  -0.00532   0.95731
    D5       -1.19764  -0.00042  -0.00529  -0.00462  -0.00992  -1.20756
    D6        3.04965  -0.00045  -0.00514  -0.00410  -0.00924   3.04042
    D7       -2.91180   0.00024   0.00146   0.00692   0.00835  -2.90345
    D8        0.29313  -0.00004   0.00392  -0.00898  -0.00507   0.28806
    D9        1.66566  -0.00017  -0.00302   0.00648   0.00345   1.66911
   D10       -0.51685  -0.00007  -0.00272   0.00718   0.00446  -0.51239
   D11       -2.58589   0.00014  -0.00551   0.01251   0.00702  -2.57887
   D12       -2.54338  -0.00003  -0.01291   0.00300  -0.00994  -2.55332
   D13        1.48953   0.00006  -0.01366   0.00524  -0.00840   1.48113
   D14       -0.55378  -0.00031  -0.01243   0.00156  -0.01087  -0.56465
   D15        1.07954   0.00005  -0.00098  -0.00390  -0.00487   1.07466
   D16       -1.04590  -0.00027   0.00125  -0.00828  -0.00703  -1.05293
   D17       -3.12708  -0.00012   0.00016  -0.00629  -0.00613  -3.13320
   D18        3.11095   0.00037  -0.01362   0.02285   0.00923   3.12018
   D19       -1.09228   0.00006  -0.01152   0.02058   0.00907  -1.08321
   D20        1.00697   0.00009  -0.01231   0.02012   0.00781   1.01478
   D21       -1.54920   0.00050   0.00236   0.00426   0.00659  -1.54260
   D22        0.39682   0.00009  -0.00026   0.00889   0.00865   0.40548
   D23        2.45493   0.00047   0.00597   0.00084   0.00680   2.46174
   D24       -2.82392   0.00000  -0.00214   0.00212  -0.00002  -2.82394
   D25        1.37206   0.00001  -0.00314   0.00356   0.00042   1.37248
   D26       -0.74936  -0.00008  -0.00038  -0.00080  -0.00118  -0.75054
   D27        2.73621   0.00004   0.00183  -0.00099   0.00087   2.73708
   D28       -1.39594   0.00002  -0.00043   0.00172   0.00126  -1.39468
   D29        0.68080   0.00005  -0.00024   0.00192   0.00168   0.68249
   D30       -3.11876   0.00003  -0.00044   0.00132   0.00088  -3.11789
   D31        1.08411   0.00011  -0.00105   0.00233   0.00129   1.08540
   D32       -1.03782  -0.00012   0.00103  -0.00126  -0.00023  -1.03806
   D33        0.97701  -0.00008   0.00699  -0.00946  -0.00247   0.97454
   D34        3.08178  -0.00007   0.00880  -0.01270  -0.00389   3.07789
   D35       -1.17069   0.00002   0.00737  -0.00935  -0.00199  -1.17268
   D36       -3.01378   0.00014   0.00800   0.00131   0.00930  -3.00447
   D37        1.19216   0.00016   0.00705   0.00203   0.00908   1.20124
   D38       -0.93697  -0.00000   0.00927  -0.00117   0.00810  -0.92887
   D39       -0.65150  -0.00005   0.00281  -0.00241   0.00041  -0.65110
   D40       -2.64541   0.00010   0.00243  -0.00276  -0.00033  -2.64574
   D41        1.50253  -0.00029   0.00442  -0.00779  -0.00336   1.49917
   D42        2.79738  -0.00013   0.01204  -0.01860  -0.00656   2.79082
   D43        0.80347   0.00001   0.01166  -0.01895  -0.00730   0.79618
   D44       -1.33177  -0.00038   0.01366  -0.02399  -0.01033  -1.34210
   D45       -0.34602  -0.00031   0.00666  -0.01528  -0.00860  -0.35462
   D46        1.72447  -0.00033   0.01244  -0.02316  -0.01069   1.71378
   D47       -2.37144  -0.00055   0.00915  -0.01953  -0.01035  -2.38179
   D48        2.48112   0.00006  -0.00321   0.00224  -0.00097   2.48015
   D49       -1.73158   0.00003   0.00257  -0.00564  -0.00306  -1.73465
   D50        0.45570  -0.00018  -0.00072  -0.00200  -0.00273   0.45297
   D51        1.23803  -0.00005  -0.00800   0.01746   0.00948   1.24751
   D52       -2.87612  -0.00013  -0.00884   0.01757   0.00875  -2.86738
   D53       -0.69590   0.00015  -0.00720   0.01450   0.00734  -0.68857
   D54       -1.60008   0.00015   0.00117   0.00171   0.00287  -1.59721
   D55        0.56895   0.00006   0.00033   0.00181   0.00213   0.57109
   D56        2.74917   0.00034   0.00197  -0.00125   0.00072   2.74990
   D57       -0.57759  -0.00029  -0.01200   0.01139  -0.00062  -0.57821
   D58       -2.58363   0.00019  -0.01222   0.01182  -0.00041  -2.58404
   D59        1.48915   0.00022  -0.01363   0.01489   0.00126   1.49041
   D60        1.43433  -0.00022  -0.01312   0.01462   0.00151   1.43583
   D61       -0.57172   0.00025  -0.01333   0.01504   0.00172  -0.57000
   D62       -2.78212   0.00029  -0.01475   0.01812   0.00339  -2.77873
   D63       -2.61580  -0.00032  -0.00670   0.00122  -0.00548  -2.62128
   D64        1.66134   0.00015  -0.00692   0.00164  -0.00527   1.65607
   D65       -0.54906   0.00019  -0.00834   0.00472  -0.00360  -0.55266
   D66        0.70609   0.00002   0.00725  -0.00411   0.00315   0.70924
   D67       -1.44695   0.00008   0.00903  -0.00627   0.00277  -1.44418
   D68        2.73930   0.00003   0.00888  -0.00605   0.00284   2.74214
   D69       -1.30830  -0.00007   0.00891  -0.00810   0.00080  -1.30751
   D70        2.82184  -0.00001   0.01069  -0.01026   0.00042   2.82226
   D71        0.72491  -0.00006   0.01053  -0.01005   0.00049   0.72540
   D72        2.73970  -0.00013   0.00237   0.00504   0.00741   2.74712
   D73        0.58667  -0.00007   0.00416   0.00288   0.00703   0.59370
   D74       -1.51027  -0.00012   0.00400   0.00310   0.00710  -1.50316
   D75        2.85855   0.00003  -0.00143   0.00103  -0.00039   2.85816
   D76        0.82238  -0.00006  -0.00273   0.00227  -0.00046   0.82192
   D77       -1.44917  -0.00002  -0.00314   0.00482   0.00169  -1.44748
   D78       -1.40933  -0.00007  -0.00235   0.00226  -0.00008  -1.40941
   D79        2.83769  -0.00017  -0.00365   0.00350  -0.00015   2.83754
   D80        0.56614  -0.00012  -0.00406   0.00605   0.00199   0.56814
   D81        0.73012  -0.00003  -0.00023   0.00090   0.00065   0.73077
   D82       -1.30605  -0.00012  -0.00153   0.00214   0.00059  -1.30546
   D83        2.70559  -0.00008  -0.00194   0.00468   0.00273   2.70832
   D84        3.02847  -0.00007  -0.00130  -0.00042  -0.00171   3.02676
   D85        0.84604   0.00011  -0.00112   0.00035  -0.00076   0.84528
   D86       -1.31110  -0.00046   0.00001  -0.00243  -0.00241  -1.31351
   D87        0.92607   0.00016  -0.00027  -0.00036  -0.00063   0.92545
   D88       -1.25636   0.00034  -0.00009   0.00041   0.00032  -1.25604
   D89        2.86969  -0.00023   0.00104  -0.00237  -0.00133   2.86836
   D90       -1.18868  -0.00016  -0.00039  -0.00296  -0.00334  -1.19201
   D91        2.91208   0.00002  -0.00021  -0.00220  -0.00239   2.90969
   D92        0.75494  -0.00055   0.00092  -0.00497  -0.00404   0.75090
   D93        2.90845  -0.00004  -0.00016  -0.00005  -0.00022   2.90823
   D94       -1.27211  -0.00014   0.00101  -0.00185  -0.00084  -1.27294
   D95        0.81312  -0.00007  -0.00078   0.00127   0.00049   0.81361
   D96       -1.25897  -0.00016  -0.00088   0.00021  -0.00067  -1.25965
   D97        0.84365  -0.00027   0.00030  -0.00158  -0.00129   0.84237
   D98        2.92888  -0.00019  -0.00149   0.00153   0.00004   2.92892
   D99        0.84331   0.00011  -0.00275   0.00355   0.00078   0.84409
   D100       2.94594   0.00001  -0.00158   0.00176   0.00017   2.94610
   D101      -1.25202   0.00008  -0.00337   0.00487   0.00149  -1.25053
   D102       1.17628  -0.00016   0.00431  -0.00265   0.00165   1.17793
   D103      -2.91897   0.00013   0.00521  -0.00357   0.00163  -2.91734
   D104      -0.86007   0.00003   0.00449  -0.00161   0.00287  -0.85720
   D105      -0.96456  -0.00011   0.00441  -0.00157   0.00283  -0.96173
   D106       1.22337   0.00019   0.00532  -0.00250   0.00282   1.22619
   D107      -3.00091   0.00008   0.00460  -0.00053   0.00406  -2.99685
   D108      -2.97946  -0.00037   0.00535  -0.00498   0.00039  -2.97907
   D109      -0.79152  -0.00007   0.00626  -0.00590   0.00037  -0.79116
   D110       1.26738  -0.00017   0.00554  -0.00394   0.00161   1.26899
   D111      -1.03267   0.00019   0.00229   0.01013   0.01242  -1.02024
   D112      -3.11536   0.00025   0.00265   0.00991   0.01256  -3.10279
   D113       1.07187   0.00018   0.00251   0.00923   0.01175   1.08362
   D114       1.11524  -0.00017   0.00475   0.00292   0.00768   1.12291
   D115      -0.96745  -0.00011   0.00511   0.00271   0.00782  -0.95963
   D116      -3.06341  -0.00017   0.00498   0.00202   0.00700  -3.05641
   D117       3.14119   0.00001   0.00385   0.00579   0.00963  -3.13237
   D118       1.05850   0.00007   0.00420   0.00557   0.00976   1.06826
   D119      -1.03746   0.00000   0.00407   0.00488   0.00895  -1.02851
   D120       3.06962  -0.00006  -0.00170   0.00537   0.00367   3.07329
   D121      -1.13160   0.00000  -0.00006   0.00293   0.00287  -1.12873
   D122       0.99670   0.00005  -0.00331   0.00816   0.00486   1.00156
   D123      -1.10882  -0.00004   0.00082   0.00118   0.00199  -1.10683
   D124       0.97314   0.00002   0.00245  -0.00126   0.00119   0.97433
   D125       3.10144   0.00006  -0.00079   0.00397   0.00318   3.10462
   D126       0.85945  -0.00010  -0.00030   0.00223   0.00193   0.86137
   D127       2.94141  -0.00004   0.00134  -0.00022   0.00112   2.94254
   D128      -1.21348   0.00001  -0.00191   0.00502   0.00312  -1.21036
   D129      -0.89876  -0.00002  -0.00198   0.00107  -0.00091  -0.89968
   D130      -3.06701  -0.00001  -0.00078  -0.00176  -0.00253  -3.06954
   D131       1.20175   0.00002  -0.00132   0.00045  -0.00086   1.20089
   D132      -3.05418   0.00005  -0.00259   0.00260   0.00001  -3.05418
   D133       1.06076   0.00006  -0.00139  -0.00023  -0.00162   1.05914
   D134      -0.95366   0.00009  -0.00193   0.00198   0.00005  -0.95361
   D135       1.24882   0.00007  -0.00205   0.00247   0.00041   1.24923
   D136      -0.91943   0.00008  -0.00086  -0.00035  -0.00121  -0.92064
   D137      -2.93385   0.00011  -0.00139   0.00186   0.00046  -2.93339
   D138       1.56926  -0.00001  -0.00327   0.00504   0.00175   1.57102
   D139      -0.52315   0.00012  -0.00210   0.00444   0.00233  -0.52081
   D140      -2.66126   0.00007  -0.00239   0.00410   0.00171  -2.65955
   D141      -1.50687  -0.00023  -0.00061  -0.01139  -0.01203  -1.51889
   D142       2.68391  -0.00010   0.00056  -0.01200  -0.01145   2.67246
   D143       0.54580  -0.00015   0.00027  -0.01234  -0.01207   0.53373
   D144       1.17547  -0.00011   0.00393  -0.00716  -0.00322   1.17225
   D145      -0.95253  -0.00002   0.00281  -0.00490  -0.00209  -0.95462
   D146      -3.02121  -0.00015   0.00365  -0.00628  -0.00263  -3.02384
   D147      -3.04977  -0.00005   0.00170  -0.00361  -0.00191  -3.05168
   D148       1.10542   0.00004   0.00057  -0.00135  -0.00078   1.10464
   D149      -0.96326  -0.00009   0.00141  -0.00273  -0.00132  -0.96458
   D150      -0.95583   0.00009   0.00035  -0.00021   0.00015  -0.95568
   D151      -3.08382   0.00018  -0.00078   0.00205   0.00128  -3.08254
   D152       1.13068   0.00004   0.00006   0.00067   0.00074   1.13142
   D153       0.84288  -0.00021  -0.00693   0.00532  -0.00162   0.84126
   D154      -1.31923   0.00009  -0.00830   0.00949   0.00119  -1.31804
   D155       2.91656   0.00019  -0.00812   0.00824   0.00012   2.91668
   D156      -1.18604  -0.00032  -0.00377  -0.00080  -0.00457  -1.19062
   D157       2.93504  -0.00001  -0.00514   0.00337  -0.00177   2.93327
   D158       0.88764   0.00008  -0.00496   0.00212  -0.00284   0.88480
   D159       2.99046  -0.00040  -0.00312  -0.00162  -0.00475   2.98571
   D160       0.82835  -0.00009  -0.00449   0.00256  -0.00194   0.82641
   D161      -1.21905   0.00000  -0.00431   0.00131  -0.00301  -1.22206
   D162      -0.83930  -0.00030  -0.00106  -0.00419  -0.00525  -0.84456
   D163       1.13331   0.00006   0.00037  -0.00318  -0.00278   1.13053
   D164      -2.92325  -0.00021   0.00100  -0.00534  -0.00434  -2.92759
   D165      -2.92425  -0.00016  -0.00622   0.00375  -0.00248  -2.92673
   D166      -0.95163   0.00020  -0.00480   0.00477  -0.00000  -0.95164
   D167       1.27499  -0.00007  -0.00417   0.00261  -0.00156   1.27343
   D168       1.21544  -0.00032  -0.00540   0.00131  -0.00408   1.21135
   D169      -3.09513   0.00004  -0.00397   0.00233  -0.00161  -3.09674
   D170      -0.86851  -0.00023  -0.00334   0.00017  -0.00317  -0.87168
   D171       1.22645  -0.00005   0.00491  -0.00302   0.00190   1.22834
   D172      -0.78768   0.00000   0.00315  -0.00147   0.00168  -0.78600
   D173      -2.84874  -0.00001   0.00063   0.00133   0.00197  -2.84678
   D174      -3.01201  -0.00001   0.00502  -0.00357   0.00145  -3.01056
   D175       1.25705   0.00005   0.00325  -0.00203   0.00124   1.25829
   D176      -0.80402   0.00003   0.00074   0.00078   0.00152  -0.80250
   D177      -0.83141   0.00002   0.00636  -0.00438   0.00199  -0.82942
   D178      -2.84553   0.00007   0.00460  -0.00283   0.00177  -2.84376
   D179       1.37659   0.00006   0.00208  -0.00003   0.00206   1.37865
   D180       1.60358   0.00068   0.00597  -0.00179   0.00419   1.60776
   D181      -2.71355   0.00069   0.00510  -0.00044   0.00466  -2.70889
   D182      -0.54570   0.00059   0.00290   0.00389   0.00679  -0.53891
   D183      -0.40000  -0.00022   0.00630  -0.00584   0.00046  -0.39954
   D184       1.56606  -0.00021   0.00544  -0.00449   0.00093   1.56699
   D185      -2.54928  -0.00031   0.00323  -0.00016   0.00306  -2.54622
   D186      -2.62654   0.00013   0.00416  -0.00181   0.00235  -2.62419
   D187      -0.66048   0.00015   0.00329  -0.00046   0.00282  -0.65765
   D188       1.50737   0.00005   0.00109   0.00387   0.00495   1.51232
   D189      -0.38768   0.00008   0.00102   0.00109   0.00211  -0.38557
   D190       1.68521   0.00008  -0.00173   0.00512   0.00339   1.68860
   D191      -2.50994   0.00012  -0.00335   0.00689   0.00355  -2.50639
   D192      -2.39475   0.00006   0.00049   0.00226   0.00275  -2.39200
   D193      -0.32185   0.00006  -0.00227   0.00629   0.00403  -0.31782
   D194       1.76618   0.00010  -0.00389   0.00807   0.00419   1.77037
   D195       2.00921  -0.00014   0.00188  -0.00149   0.00038   2.00959
   D196      -2.20108  -0.00014  -0.00088   0.00254   0.00166  -2.19942
   D197      -0.11305  -0.00010  -0.00250   0.00431   0.00182  -0.11123
   D198       2.99177  -0.00009   0.00245  -0.00539  -0.00294   2.98883
   D199       0.91254  -0.00012   0.00224  -0.00530  -0.00305   0.90949
   D200      -1.23872  -0.00003   0.00520  -0.01157  -0.00637  -1.24508
   D201      -1.30522  -0.00017   0.00169  -0.00404  -0.00235  -1.30756
   D202       2.89874  -0.00020   0.00149  -0.00395  -0.00246   2.89628
   D203       0.74749  -0.00012   0.00444  -0.01022  -0.00577   0.74171
   D204       0.62781   0.00005   0.00263  -0.00378  -0.00115   0.62667
   D205      -1.45141   0.00002   0.00243  -0.00370  -0.00126  -1.45267
   D206       2.68052   0.00011   0.00539  -0.00996  -0.00457   2.67594
   D207      -0.96450   0.00027   0.00245  -0.00138   0.00107  -0.96343
   D208       1.18616   0.00023   0.00474  -0.00571  -0.00097   1.18518
   D209      -3.07806   0.00025   0.00275  -0.00221   0.00054  -3.07753
   D210       1.08764  -0.00005   0.00080   0.00026   0.00107   1.08871
   D211      -3.04489  -0.00010   0.00309  -0.00406  -0.00097  -3.04586
   D212      -1.02592  -0.00007   0.00110  -0.00056   0.00054  -1.02538
   D213      -3.03520  -0.00009  -0.00018  -0.00103  -0.00121  -3.03641
   D214      -0.88455  -0.00013   0.00210  -0.00535  -0.00325  -0.88779
   D215       1.13442  -0.00011   0.00011  -0.00186  -0.00174   1.13268
   D216       1.03764  -0.00014   0.00109  -0.00174  -0.00065   1.03699
   D217      -1.08419   0.00005   0.00024  -0.00018   0.00006  -1.08413
   D218      -3.13824  -0.00012   0.00150  -0.00285  -0.00135  -3.13959
   D219      -1.00580  -0.00000   0.00044  -0.00096  -0.00052  -1.00632
   D220      -3.12763   0.00019  -0.00042   0.00060   0.00019  -3.12744
   D221       1.10150   0.00002   0.00085  -0.00207  -0.00122   1.10029
   D222      -3.12966   0.00010   0.00224  -0.00022   0.00202  -3.12764
   D223       1.03170   0.00029   0.00139   0.00134   0.00273   1.03443
   D224      -1.02236   0.00012   0.00265  -0.00133   0.00133  -1.02103
   D225      -1.08529  -0.00079  -0.02599  -0.02363  -0.04961  -1.13490
   D226       1.07419  -0.00007  -0.02359  -0.02086  -0.04445   1.02974
   D227       3.11828  -0.00033  -0.02730  -0.01608  -0.04338   3.07490
   D228       0.95158  -0.00063  -0.02323  -0.02564  -0.04886   0.90272
   D229       3.11106   0.00008  -0.02083  -0.02287  -0.04370   3.06736
   D230      -1.12803  -0.00018  -0.02454  -0.01809  -0.04263  -1.17066
   D231       3.10442  -0.00067  -0.02504  -0.02599  -0.05104   3.05337
   D232      -1.01929   0.00004  -0.02265  -0.02323  -0.04587  -1.06516
   D233       1.02480  -0.00022  -0.02635  -0.01844  -0.04481   0.97999
   D234       2.36394  -0.00060  -0.00872   0.00920   0.00050   2.36444
   D235      -1.81091  -0.00069  -0.00684   0.00600  -0.00084  -1.81174
   D236       0.25539  -0.00060  -0.00743   0.00727  -0.00015   0.25524
   D237       0.11463   0.00009  -0.00069   0.00123   0.00054   0.11518
   D238       2.22297  -0.00000   0.00119  -0.00197  -0.00079   2.22218
   D239      -1.99392   0.00009   0.00060  -0.00070  -0.00010  -1.99402
   D240      -1.87307   0.00006  -0.00105  -0.00005  -0.00109  -1.87416
   D241       0.23527  -0.00003   0.00083  -0.00325  -0.00242   0.23285
   D242       2.30157   0.00006   0.00024  -0.00197  -0.00173   2.29983
   D243      -0.45673   0.00015   0.00146  -0.00339  -0.00193  -0.45866
   D244      -2.53162   0.00014  -0.00074   0.00069  -0.00005  -2.53167
   D245       1.62271   0.00021   0.00133  -0.00335  -0.00205   1.62066
   D246      -2.59815   0.00010  -0.00161   0.00067  -0.00092  -2.59908
   D247       1.61014   0.00008  -0.00380   0.00475   0.00095   1.61109
   D248      -0.51872   0.00016  -0.00174   0.00071  -0.00105  -0.51977
   D249       1.62509  -0.00008   0.00019  -0.00288  -0.00268   1.62241
   D250      -0.44981  -0.00009  -0.00201   0.00120  -0.00081  -0.45061
   D251      -2.57866  -0.00001   0.00005  -0.00284  -0.00281  -2.58147
   D252      -1.75388  -0.00012   0.00390  -0.01207  -0.00816  -1.76204
   D253       0.33234  -0.00004   0.00123  -0.00801  -0.00677   0.32558
   D254       2.45040  -0.00008   0.00273  -0.01063  -0.00790   2.44250
   D255       2.56220  -0.00017   0.00313  -0.00997  -0.00682   2.55538
   D256      -1.63476  -0.00010   0.00046  -0.00591  -0.00543  -1.64018
   D257       0.48330  -0.00013   0.00196  -0.00853  -0.00656   0.47674
   D258       0.40095  -0.00011   0.00319  -0.01112  -0.00793   0.39301
   D259       2.48717  -0.00003   0.00052  -0.00706  -0.00654   2.48063
   D260      -1.67796  -0.00007   0.00202  -0.00968  -0.00767  -1.68563
         Item               Value     Threshold  Converged?
 Maximum Force            0.001687     0.000450     NO 
 RMS     Force            0.000289     0.000300     YES
 Maximum Displacement     0.181247     0.001800     NO 
 RMS     Displacement     0.014918     0.001200     NO 
 Predicted change in Energy=-1.648441D-04
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C25H39NO9
 Framework group  C1[X(C25H39NO9)]
 Deg. of freedom   216
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -0.332306   -2.505073    1.466793
      2          1           0       -0.971367   -3.093178    1.024526
      3          8           0        5.277623   -1.093450   -0.847712
      4          1           0        5.387312   -0.894497    0.099868
      5          8           0        2.179272    0.646731    1.619173
      6          8           0        0.789802    3.395167   -0.160744
      7          8           0       -1.757691   -2.582464   -0.746473
      8          1           0       -0.989175   -2.747430   -1.321987
      9          8           0        0.904691   -2.520571   -1.212983
     10          8           0       -4.644109    0.295854    1.201169
     11          8           0       -3.869142   -0.490689   -1.910533
     12          8           0        4.184479   -0.231807    1.567022
     13          7           0       -0.070194   -0.194040    1.517425
     14          6           0       -2.805055   -1.065900    0.683268
     15          1           0       -3.616451   -1.584487    0.158342
     16          1           0       -2.689519   -1.554050    1.661597
     17          6           0        0.785275    1.012900   -0.407631
     18          6           0       -0.445363   -0.243612    2.926675
     19          1           0       -1.357252   -0.847442    3.021538
     20          1           0       -0.720719    0.785650    3.220307
     21          6           0       -2.805908    0.372209   -1.650575
     22          1           0       -2.671649    1.042732   -2.527212
     23          6           0        3.184925    0.089492    0.958906
     24          6           0        2.962525    2.461249   -0.643516
     25          1           0        3.193582    2.611987    0.423757
     26          1           0        3.329490    3.355562   -1.174648
     27          6           0       -0.243616   -1.361701    0.658134
     28          6           0       -1.556473   -1.285066   -0.184290
     29          6           0       -0.649102    1.058537   -1.010141
     30          1           0       -0.487220    1.474385   -2.017765
     31          6           0        0.781432    0.844475    1.111915
     32          1           0        0.507161    1.773461    1.625928
     33          6           0        3.063205   -0.062518   -0.557745
     34          6           0        1.032153   -1.520099   -0.222852
     35          1           0        1.772349   -1.869275    0.518711
     36          6           0       -1.689562    1.985496   -0.313890
     37          1           0       -1.430927    2.210635    0.729469
     38          1           0       -1.746580    2.952311   -0.835157
     39          6           0        3.642691    1.218480   -1.186443
     40          1           0        4.727104    1.247658   -1.004760
     41          1           0        3.499508    1.149744   -2.280927
     42          6           0       -3.027609    1.235520   -0.404565
     43          1           0       -3.876736    1.922535   -0.539331
     44          6           0        1.566416   -0.227252   -0.897571
     45          1           0        1.455077   -0.340776   -1.988132
     46          6           0       -3.276810    0.373787    0.859142
     47          1           0       -2.738292    0.846062    1.704562
     48          6           0        3.903148   -1.265455   -1.041499
     49          1           0        3.561103   -2.193619   -0.548431
     50          1           0        3.738192   -1.387900   -2.125554
     51          6           0        1.454718    2.354412   -0.834479
     52          1           0        1.266863    2.442517   -1.923589
     53          6           0       -1.426712   -0.245752   -1.313843
     54          1           0       -0.973564   -0.749453   -2.181838
     55          6           0       -3.737315   -1.238239   -3.087036
     56          1           0       -4.690701   -1.764710   -3.251053
     57          1           0       -2.928332   -1.988465   -3.006782
     58          1           0       -3.536441   -0.584141   -3.961150
     59          6           0        1.260986   -3.840660   -0.858050
     60          1           0        1.416858   -4.392469   -1.797548
     61          1           0        0.473588   -4.344255   -0.270429
     62          1           0        2.197384   -3.857844   -0.271816
     63          6           0       -5.136257    1.409952    1.885414
     64          1           0       -6.196544    1.217288    2.114273
     65          1           0       -5.074113    2.341202    1.285448
     66          1           0       -4.590398    1.577958    2.837705
     67          6           0        0.683577    4.599231   -0.865653
     68          1           0        0.102249    4.468825   -1.801608
     69          1           0        1.673323    5.025229   -1.123322
     70          1           0        0.153958    5.313946   -0.216848
     71          6           0        0.616544   -0.783797    3.884305
     72          1           0        0.905377   -1.806846    3.594728
     73          1           0        0.210922   -0.812659    4.911345
     74          1           0        1.518104   -0.151622    3.882229
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.1877715           0.1082309           0.0973549
 Standard basis: def2SVPP (5D, 7F)
 There are   603 symmetry adapted cartesian basis functions of A   symmetry.
 There are   568 symmetry adapted basis functions of A   symmetry.
   568 basis functions,  1031 primitive gaussians,   603 cartesian basis functions
   134 alpha electrons      134 beta electrons
       nuclear repulsion energy      4768.2044662850 Hartrees.
 NAtoms=   74 NActive=   74 NUniq=   74 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Nuclear repulsion after empirical dispersion term =     4768.1074980407 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : C-PCM.
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : On-the-fly selection.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   74.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Chloroform, Eps=   4.711300 Eps(inf)=   2.090627
 ------------------------------------------------------------------------------
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   41616 NPrTT=  166748 LenC2=   38213 LenP2D=  100306.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   568 RedAO= T EigKep=  3.06D-04  NBF=   568
 NBsUse=   568 1.00D-06 EigRej= -1.00D+00 NBFU=   568
 Initial guess from the checkpoint file:  "checkpoint.chk"
 B after Tr=     0.000000    0.000000   -0.000000
         Rot=    0.999998    0.001422    0.001340    0.000645 Ang=   0.24 deg.
 ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor= 4639 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor= 4639 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Inv3:  Mode=1 IEnd=    42277548.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.00D-15 for   3751.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.22D-15 for   3751    948.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.00D-15 for   3751.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.89D-15 for   3366    507.
 Error on total polarization charges =  0.00895
 SCF Done:  E(RwB97XD) =  -1706.07865462     A.U. after   11 cycles
            NFock= 11  Conv=0.40D-08     -V/T= 2.0094
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   41616 NPrTT=  166748 LenC2=   38213 LenP2D=  100306.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8          -0.000441512    0.000259878   -0.000165611
      2        1          -0.000082683   -0.000042975   -0.000059991
      3        8          -0.000737917    0.000574064    0.001213737
      4        1          -0.000623789    0.000162575   -0.000048197
      5        8           0.001295612    0.000197387    0.000074085
      6        8           0.000282284   -0.000030936    0.000031972
      7        8          -0.000544392   -0.000145289   -0.000323748
      8        1          -0.000304502   -0.000184252   -0.000475377
      9        8           0.000346651    0.000119140   -0.000357918
     10        8           0.000036575   -0.000020261    0.000221884
     11        8          -0.000414835   -0.000064455   -0.000137023
     12        8          -0.000369478   -0.001255041   -0.000108958
     13        7          -0.000492348   -0.000368084    0.000536309
     14        6           0.000227592    0.000387984    0.000661054
     15        1          -0.000197902   -0.000307269    0.000187124
     16        1           0.000157007    0.000145385   -0.000015276
     17        6          -0.000025663   -0.000066716    0.000147685
     18        6           0.000121985    0.000303484   -0.000400964
     19        1          -0.000168753   -0.000094141    0.000157459
     20        1          -0.000057229   -0.000149167   -0.000219584
     21        6           0.000215580    0.000034274    0.000038253
     22        1          -0.000159555    0.000104781   -0.000073304
     23        6          -0.000181539    0.001092093   -0.001263221
     24        6           0.000332779   -0.000063567    0.000080075
     25        1           0.000056113   -0.000103886   -0.000117709
     26        1          -0.000086042    0.000219866   -0.000100883
     27        6          -0.000146323    0.000629559    0.000087641
     28        6           0.000724103   -0.000404969   -0.000346206
     29        6           0.000265305   -0.000211814   -0.000115989
     30        1          -0.000233561    0.000177962   -0.000058855
     31        6           0.000545604    0.000016919   -0.000411753
     32        1          -0.000901328   -0.000234810    0.000374056
     33        6           0.000389531   -0.000260942   -0.000019991
     34        6          -0.000697476   -0.000135768    0.000854801
     35        1           0.000274313    0.000099793    0.000110092
     36        6          -0.000248007    0.000540623    0.000453744
     37        1          -0.000008164   -0.000174383   -0.000085714
     38        1          -0.000151473   -0.000043517   -0.000005667
     39        6           0.000203729   -0.000220173    0.000142666
     40        1           0.000294474   -0.000072278   -0.000111018
     41        1          -0.000119871    0.000112064    0.000119514
     42        6          -0.000145366   -0.000206622   -0.000017975
     43        1          -0.000097181    0.000081927   -0.000093098
     44        6           0.000399006   -0.000226758   -0.000151983
     45        1          -0.000191113    0.000056949   -0.000012504
     46        6           0.000239192   -0.000033144    0.000114528
     47        1           0.000020501   -0.000012927   -0.000386300
     48        6           0.000531767    0.000051375   -0.000705010
     49        1           0.000126527    0.000257247   -0.000131408
     50        1           0.000324688    0.000328033    0.000088750
     51        6           0.000104430   -0.000395893    0.000239734
     52        1          -0.000113441    0.000171236   -0.000080189
     53        6           0.000612774   -0.000475317    0.000315759
     54        1          -0.000097176    0.000166787    0.000034411
     55        6          -0.000049696   -0.000063741   -0.000000163
     56        1          -0.000039230   -0.000091092    0.000168811
     57        1           0.000203494    0.000033082    0.000123171
     58        1          -0.000091889    0.000245365    0.000034684
     59        6          -0.000100244    0.000101307    0.000038921
     60        1           0.000161596    0.000002672    0.000183900
     61        1           0.000078750   -0.000142069    0.000168347
     62        1           0.000223341   -0.000130325    0.000096330
     63        6          -0.000006017   -0.000109301    0.000124403
     64        1          -0.000164098   -0.000141310   -0.000014288
     65        1          -0.000141269    0.000239094   -0.000085354
     66        1           0.000128147   -0.000105620   -0.000248448
     67        6          -0.000186547   -0.000094858   -0.000075796
     68        1          -0.000157024    0.000040101    0.000201808
     69        1           0.000161014    0.000288215   -0.000062687
     70        1          -0.000125653    0.000000882   -0.000179326
     71        6           0.000039711   -0.000209256   -0.000099330
     72        1           0.000033855   -0.000001241    0.000139674
     73        1           0.000013869   -0.000183320   -0.000098190
     74        1          -0.000071614    0.000035386   -0.000100382
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.001295612 RMS     0.000315235

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.001300538 RMS     0.000244442
 Search for a local minimum.
 Step number  10 out of a maximum of  444
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    6    7    8    9   10
 DE= -3.90D-05 DEPred=-1.65D-04 R= 2.37D-01
 Trust test= 2.37D-01 RLast= 1.57D-01 DXMaxT set to 1.11D+00
 ITU=  0  1  1  0  1  1  0  0  1  0
     Eigenvalues ---    0.00253   0.00432   0.00477   0.00586   0.00612
     Eigenvalues ---    0.00677   0.00745   0.00786   0.00929   0.01003
     Eigenvalues ---    0.01114   0.01197   0.01215   0.01256   0.01274
     Eigenvalues ---    0.01369   0.01382   0.01417   0.01443   0.01445
     Eigenvalues ---    0.01467   0.01490   0.01572   0.01619   0.01890
     Eigenvalues ---    0.02068   0.02204   0.02406   0.02656   0.02964
     Eigenvalues ---    0.03083   0.03300   0.03733   0.03745   0.03828
     Eigenvalues ---    0.03970   0.03998   0.04072   0.04095   0.04191
     Eigenvalues ---    0.04312   0.04456   0.04502   0.04681   0.04706
     Eigenvalues ---    0.04767   0.04851   0.04956   0.04989   0.05154
     Eigenvalues ---    0.05198   0.05243   0.05300   0.05380   0.05427
     Eigenvalues ---    0.05484   0.05501   0.05601   0.05613   0.05717
     Eigenvalues ---    0.05782   0.05815   0.05840   0.06048   0.06218
     Eigenvalues ---    0.06451   0.06918   0.07070   0.07106   0.07237
     Eigenvalues ---    0.07245   0.07373   0.07559   0.07710   0.07957
     Eigenvalues ---    0.08089   0.08268   0.08551   0.08698   0.08822
     Eigenvalues ---    0.08882   0.08997   0.09493   0.09910   0.09935
     Eigenvalues ---    0.09961   0.10002   0.10030   0.10220   0.10329
     Eigenvalues ---    0.10426   0.10444   0.10479   0.10493   0.10626
     Eigenvalues ---    0.10759   0.10938   0.11339   0.11809   0.12083
     Eigenvalues ---    0.12915   0.13244   0.14125   0.14292   0.14671
     Eigenvalues ---    0.14930   0.15135   0.15938   0.15966   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16002
     Eigenvalues ---    0.16007   0.16025   0.16314   0.16855   0.17252
     Eigenvalues ---    0.17838   0.18078   0.18895   0.19167   0.21036
     Eigenvalues ---    0.21719   0.22080   0.22325   0.22784   0.23480
     Eigenvalues ---    0.24179   0.24742   0.24919   0.25004   0.25039
     Eigenvalues ---    0.25329   0.25530   0.25630   0.25737   0.25872
     Eigenvalues ---    0.26027   0.26557   0.26806   0.27133   0.27323
     Eigenvalues ---    0.27888   0.28092   0.28127   0.28247   0.28562
     Eigenvalues ---    0.29109   0.29667   0.29886   0.30581   0.30967
     Eigenvalues ---    0.32895   0.34455   0.35623   0.37736   0.39234
     Eigenvalues ---    0.40026   0.40526   0.40753   0.41285   0.41961
     Eigenvalues ---    0.42225   0.42483   0.42720   0.43130   0.43593
     Eigenvalues ---    0.44887   0.51167   0.51363   0.51371   0.51382
     Eigenvalues ---    0.51383   0.51392   0.51393   0.51420   0.51709
     Eigenvalues ---    0.53284   0.53334   0.53365   0.53369   0.53375
     Eigenvalues ---    0.53376   0.53381   0.53391   0.53403   0.53433
     Eigenvalues ---    0.53538   0.53696   0.54249   0.55340   0.55432
     Eigenvalues ---    0.55440   0.55446   0.55461   0.55475   0.55482
     Eigenvalues ---    0.55486   0.55509   0.55512   0.55517   0.55541
     Eigenvalues ---    0.55556   0.55595   0.73104   0.96806   1.00904
     Eigenvalues ---    1.00974
 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:    10    9    8    7    6
 RFO step:  Lambda=-1.86545258D-04.
 DidBck=T Rises=F RFO-DIIS coefs:    0.58054    0.47671   -0.01710   -0.04859    0.00843
 Iteration  1 RMS(Cart)=  0.00825435 RMS(Int)=  0.00005841
 Iteration  2 RMS(Cart)=  0.00008050 RMS(Int)=  0.00000256
 Iteration  3 RMS(Cart)=  0.00000001 RMS(Int)=  0.00000256
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.84175   0.00001  -0.00042   0.00044   0.00002   1.84177
    R2        2.65175   0.00049   0.00041  -0.00016   0.00025   2.65200
    R3        1.84141   0.00018  -0.00046   0.00059   0.00013   1.84154
    R4        2.64313   0.00130  -0.00017   0.00149   0.00132   2.64446
    R5        2.50544   0.00037  -0.00013   0.00009  -0.00004   2.50541
    R6        2.83482  -0.00079   0.00025  -0.00227  -0.00203   2.83280
    R7        2.65855  -0.00003  -0.00086   0.00119   0.00033   2.65888
    R8        2.64423  -0.00039  -0.00055   0.00032  -0.00024   2.64399
    R9        1.84095   0.00045  -0.00036   0.00057   0.00021   1.84116
   R10        2.69892   0.00092  -0.00009   0.00115   0.00105   2.69998
   R11        2.67084  -0.00022  -0.00043   0.00041  -0.00003   2.67081
   R12        2.66951  -0.00057  -0.00042  -0.00004  -0.00046   2.66905
   R13        2.66750  -0.00020  -0.00035   0.00026  -0.00009   2.66741
   R14        2.63995  -0.00031  -0.00075   0.00067  -0.00008   2.63987
   R15        2.63387  -0.00026  -0.00040   0.00026  -0.00014   2.63373
   R16        2.64587  -0.00034  -0.00067   0.00050  -0.00017   2.64570
   R17        2.29284   0.00016   0.00007   0.00005   0.00012   2.29297
   R18        2.75744  -0.00057  -0.00010  -0.00055  -0.00065   2.75680
   R19        2.75919  -0.00021   0.00025  -0.00034  -0.00009   2.75909
   R20        2.65116  -0.00021   0.00011  -0.00022  -0.00011   2.65104
   R21        2.07254  -0.00032   0.00017  -0.00056  -0.00039   2.07215
   R22        2.07764   0.00004  -0.00010   0.00009  -0.00001   2.07763
   R23        2.90284   0.00031  -0.00035   0.00129   0.00093   2.90377
   R24        2.88218  -0.00018  -0.00020   0.00022   0.00002   2.88219
   R25        2.94127  -0.00037   0.00029  -0.00132  -0.00104   2.94023
   R26        2.88912   0.00006   0.00008  -0.00026  -0.00018   2.88894
   R27        2.92034  -0.00024  -0.00010   0.00012   0.00002   2.92036
   R28        2.94580  -0.00022   0.00022  -0.00050  -0.00028   2.94551
   R29        2.07453  -0.00023   0.00004  -0.00030  -0.00026   2.07427
   R30        2.08849  -0.00019   0.00012  -0.00038  -0.00025   2.08823
   R31        2.88856  -0.00018  -0.00061   0.00059  -0.00002   2.88855
   R32        2.10102  -0.00016   0.00034  -0.00064  -0.00030   2.10072
   R33        2.89505  -0.00005   0.00029  -0.00050  -0.00022   2.89483
   R34        2.92599  -0.00044   0.00014  -0.00108  -0.00094   2.92505
   R35        2.88958  -0.00110  -0.00030  -0.00073  -0.00103   2.88855
   R36        2.08314  -0.00017   0.00015  -0.00042  -0.00026   2.08288
   R37        2.08433  -0.00025   0.00017  -0.00050  -0.00033   2.08400
   R38        2.86708   0.00014  -0.00083   0.00169   0.00085   2.86793
   R39        2.87919  -0.00030   0.00008  -0.00031  -0.00023   2.87896
   R40        2.95133   0.00018   0.00134  -0.00110   0.00024   2.95157
   R41        2.94507  -0.00079   0.00077  -0.00248  -0.00170   2.94337
   R42        2.91098   0.00019  -0.00024   0.00072   0.00048   2.91146
   R43        2.08251  -0.00021   0.00025  -0.00055  -0.00030   2.08221
   R44        2.94372  -0.00012  -0.00081   0.00084   0.00003   2.94375
   R45        2.92638  -0.00020  -0.00021  -0.00054  -0.00075   2.92563
   R46        2.07220  -0.00019   0.00018  -0.00045  -0.00027   2.07193
   R47        2.91044   0.00051   0.00013   0.00038   0.00051   2.91095
   R48        2.91716  -0.00081   0.00030  -0.00150  -0.00119   2.91597
   R49        2.91935  -0.00014  -0.00018   0.00028   0.00010   2.91945
   R50        2.08704  -0.00016   0.00027  -0.00055  -0.00028   2.08676
   R51        2.93494  -0.00061  -0.00016  -0.00068  -0.00083   2.93411
   R52        2.07541  -0.00016   0.00018  -0.00044  -0.00025   2.07516
   R53        2.07844  -0.00006  -0.00001  -0.00013  -0.00013   2.07831
   R54        2.90370   0.00014  -0.00050   0.00101   0.00052   2.90422
   R55        2.07854  -0.00027   0.00001  -0.00023  -0.00023   2.07831
   R56        2.08994  -0.00019   0.00021  -0.00050  -0.00029   2.08965
   R57        2.07970  -0.00011   0.00016  -0.00035  -0.00019   2.07951
   R58        2.92855  -0.00017  -0.00008  -0.00031  -0.00038   2.92817
   R59        2.08265  -0.00007   0.00017  -0.00033  -0.00016   2.08249
   R60        2.09392  -0.00037   0.00043  -0.00093  -0.00050   2.09341
   R61        2.08864   0.00025   0.00009   0.00001   0.00010   2.08874
   R62        2.08503  -0.00018   0.00027  -0.00059  -0.00031   2.08472
   R63        2.09514  -0.00011   0.00023  -0.00046  -0.00023   2.09490
   R64        2.08082  -0.00008   0.00023  -0.00043  -0.00020   2.08062
   R65        2.08129  -0.00018   0.00006  -0.00031  -0.00025   2.08104
   R66        2.09046  -0.00022   0.00015  -0.00046  -0.00031   2.09015
   R67        2.09774  -0.00026   0.00018  -0.00052  -0.00034   2.09740
   R68        2.07994  -0.00019   0.00005  -0.00030  -0.00025   2.07969
   R69        2.08633  -0.00015   0.00006  -0.00027  -0.00021   2.08612
   R70        2.08796  -0.00013   0.00004  -0.00023  -0.00019   2.08777
   R71        2.08188  -0.00020   0.00008  -0.00035  -0.00027   2.08161
   R72        2.09670  -0.00029   0.00015  -0.00051  -0.00036   2.09634
   R73        2.09840  -0.00030   0.00019  -0.00057  -0.00038   2.09802
   R74        2.09663  -0.00025   0.00016  -0.00049  -0.00033   2.09630
   R75        2.09365  -0.00033   0.00023  -0.00064  -0.00041   2.09324
   R76        2.08064  -0.00020   0.00009  -0.00036  -0.00027   2.08037
   R77        2.08205  -0.00013   0.00001  -0.00019  -0.00018   2.08187
   R78        2.08742  -0.00021   0.00012  -0.00039  -0.00027   2.08715
   R79        2.08081  -0.00006   0.00011  -0.00027  -0.00017   2.08065
    A1        1.84586   0.00003   0.00128  -0.00217  -0.00089   1.84497
    A2        1.84466   0.00068   0.00093   0.00016   0.00109   1.84576
    A3        2.20657  -0.00035   0.00007  -0.00062  -0.00054   2.20603
    A4        2.01662  -0.00000   0.00004  -0.00001   0.00003   2.01665
    A5        1.84962   0.00071   0.00123  -0.00030   0.00092   1.85054
    A6        2.05187  -0.00093   0.00091  -0.00283  -0.00192   2.04995
    A7        1.99971  -0.00000   0.00056  -0.00070  -0.00015   1.99957
    A8        1.99923  -0.00012   0.00041  -0.00068  -0.00027   1.99896
    A9        2.10676  -0.00020   0.00095  -0.00218  -0.00123   2.10554
   A10        2.04922   0.00017  -0.00163   0.00188   0.00025   2.04947
   A11        2.08746   0.00000   0.00003   0.00005   0.00008   2.08753
   A12        1.86889   0.00002  -0.00061   0.00099   0.00037   1.86926
   A13        1.83751  -0.00021  -0.00056  -0.00062  -0.00118   1.83633
   A14        1.84699   0.00007  -0.00115   0.00128   0.00013   1.84712
   A15        1.93242   0.00022   0.00056   0.00038   0.00094   1.93337
   A16        1.92730  -0.00009   0.00099  -0.00119  -0.00020   1.92710
   A17        2.03892  -0.00002   0.00048  -0.00058  -0.00011   2.03881
   A18        1.96672   0.00013   0.00064  -0.00197  -0.00133   1.96540
   A19        1.94618  -0.00008   0.00018  -0.00033  -0.00015   1.94603
   A20        1.83852  -0.00003   0.00043  -0.00002   0.00042   1.83894
   A21        1.80079  -0.00016  -0.00047   0.00074   0.00027   1.80106
   A22        1.94770   0.00002  -0.00023   0.00105   0.00082   1.94852
   A23        1.96787   0.00013  -0.00058   0.00050  -0.00008   1.96779
   A24        1.89200   0.00030   0.00138  -0.00100   0.00038   1.89239
   A25        1.86399  -0.00002  -0.00024  -0.00053  -0.00076   1.86323
   A26        2.02466  -0.00054  -0.00046  -0.00048  -0.00094   2.02372
   A27        1.85703  -0.00004  -0.00058   0.00119   0.00061   1.85764
   A28        1.90556   0.00008   0.00066  -0.00058   0.00007   1.90563
   A29        1.91320   0.00026  -0.00079   0.00155   0.00076   1.91396
   A30        1.89487   0.00011   0.00025   0.00028   0.00053   1.89541
   A31        1.97162   0.00007   0.00000  -0.00018  -0.00018   1.97144
   A32        2.06345  -0.00019  -0.00010  -0.00101  -0.00111   2.06234
   A33        1.89537   0.00002  -0.00001   0.00105   0.00105   1.89642
   A34        1.88032  -0.00008   0.00008  -0.00024  -0.00015   1.88017
   A35        1.74866   0.00007  -0.00026   0.00025  -0.00001   1.74865
   A36        2.07896   0.00116   0.00077  -0.00022   0.00054   2.07950
   A37        2.06616   0.00011  -0.00047   0.00052   0.00004   2.06621
   A38        2.13693  -0.00130  -0.00063  -0.00065  -0.00130   2.13562
   A39        1.86044  -0.00000  -0.00071   0.00089   0.00018   1.86062
   A40        1.94390  -0.00007   0.00046  -0.00077  -0.00031   1.94359
   A41        1.91598   0.00002   0.00056  -0.00098  -0.00043   1.91555
   A42        1.92057   0.00005   0.00014  -0.00016  -0.00002   1.92055
   A43        1.90261  -0.00001  -0.00074   0.00107   0.00033   1.90294
   A44        1.91917   0.00001   0.00024   0.00001   0.00025   1.91942
   A45        1.89649   0.00007   0.00079  -0.00039   0.00040   1.89689
   A46        1.87308   0.00031   0.00002   0.00107   0.00110   1.87417
   A47        1.86993  -0.00007  -0.00066   0.00031  -0.00035   1.86958
   A48        1.95848   0.00015   0.00029   0.00131   0.00160   1.96009
   A49        1.89308  -0.00013  -0.00045  -0.00015  -0.00060   1.89248
   A50        1.96948  -0.00031   0.00001  -0.00214  -0.00214   1.96734
   A51        1.81049   0.00032  -0.00168   0.00438   0.00270   1.81319
   A52        1.86104  -0.00018   0.00057  -0.00202  -0.00145   1.85958
   A53        1.91360   0.00001  -0.00010  -0.00054  -0.00064   1.91296
   A54        1.96669  -0.00003   0.00102  -0.00165  -0.00063   1.96606
   A55        1.96746  -0.00016   0.00006  -0.00038  -0.00032   1.96714
   A56        1.93673   0.00005   0.00002   0.00036   0.00038   1.93711
   A57        1.80250  -0.00002   0.00014  -0.00006   0.00008   1.80258
   A58        2.04875  -0.00005   0.00050  -0.00100  -0.00050   2.04826
   A59        2.11062  -0.00016   0.00022  -0.00117  -0.00095   2.10966
   A60        1.85693   0.00012  -0.00056   0.00242   0.00186   1.85879
   A61        1.78469  -0.00004  -0.00089   0.00140   0.00051   1.78520
   A62        1.82705   0.00017   0.00023  -0.00058  -0.00036   1.82668
   A63        1.95016  -0.00048   0.00027  -0.00147  -0.00120   1.94896
   A64        1.92651   0.00024  -0.00000  -0.00000  -0.00001   1.92651
   A65        1.75812  -0.00030   0.00037  -0.00411  -0.00374   1.75439
   A66        1.95019   0.00011   0.00024   0.00023   0.00047   1.95066
   A67        1.91750   0.00030  -0.00153   0.00447   0.00293   1.92043
   A68        1.95325   0.00008   0.00066   0.00054   0.00119   1.95444
   A69        1.86737   0.00008  -0.00011   0.00090   0.00079   1.86816
   A70        1.88193   0.00022   0.00008  -0.00045  -0.00037   1.88156
   A71        1.92273  -0.00076  -0.00097  -0.00185  -0.00282   1.91991
   A72        1.94305  -0.00028   0.00021  -0.00019   0.00002   1.94308
   A73        1.89153   0.00073   0.00017   0.00285   0.00302   1.89454
   A74        1.95536  -0.00001   0.00057  -0.00123  -0.00067   1.95469
   A75        1.97593  -0.00038   0.00003  -0.00206  -0.00203   1.97390
   A76        1.88287   0.00023   0.00021   0.00099   0.00120   1.88407
   A77        1.89224  -0.00002  -0.00009   0.00005  -0.00004   1.89220
   A78        1.77339  -0.00015  -0.00068   0.00067  -0.00001   1.77338
   A79        2.02926   0.00032   0.00005   0.00061   0.00065   2.02992
   A80        1.90110   0.00002   0.00051  -0.00009   0.00042   1.90152
   A81        1.97068   0.00009   0.00017  -0.00007   0.00010   1.97078
   A82        1.92397  -0.00009   0.00035  -0.00118  -0.00083   1.92314
   A83        1.83881  -0.00021   0.00010  -0.00038  -0.00030   1.83851
   A84        1.85694  -0.00005  -0.00057   0.00070   0.00013   1.85707
   A85        1.94034   0.00015   0.00025   0.00035   0.00060   1.94093
   A86        1.93471   0.00012  -0.00028   0.00057   0.00029   1.93499
   A87        1.94609   0.00003  -0.00035   0.00081   0.00046   1.94655
   A88        1.94030  -0.00006   0.00047  -0.00047  -0.00001   1.94029
   A89        1.92518   0.00003   0.00004  -0.00016  -0.00012   1.92506
   A90        1.90243   0.00009   0.00021   0.00011   0.00032   1.90275
   A91        1.87924  -0.00004   0.00012  -0.00067  -0.00056   1.87868
   A92        1.86791  -0.00005  -0.00050   0.00036  -0.00013   1.86777
   A93        1.76912   0.00004   0.00010   0.00106   0.00115   1.77027
   A94        1.94319   0.00004   0.00042  -0.00084  -0.00041   1.94277
   A95        1.95319  -0.00009  -0.00008  -0.00101  -0.00110   1.95209
   A96        1.95456   0.00003  -0.00014   0.00071   0.00057   1.95513
   A97        1.94261   0.00009   0.00032  -0.00026   0.00007   1.94268
   A98        1.89960  -0.00010  -0.00055   0.00033  -0.00022   1.89937
   A99        1.91206   0.00016   0.00040  -0.00043  -0.00004   1.91203
   A100       1.93521   0.00005   0.00001   0.00026   0.00026   1.93547
   A101       1.92337   0.00009  -0.00042   0.00219   0.00177   1.92514
   A102       1.90365  -0.00057   0.00058  -0.00371  -0.00313   1.90052
   A103       1.90369   0.00018  -0.00005   0.00044   0.00039   1.90408
   A104       1.88535   0.00008  -0.00051   0.00123   0.00071   1.88606
   A105       1.84984  -0.00005  -0.00052   0.00080   0.00028   1.85012
   A106       1.96496  -0.00007   0.00012  -0.00018  -0.00007   1.96490
   A107       1.88538   0.00005   0.00011   0.00005   0.00015   1.88553
   A108       1.96180   0.00012   0.00009  -0.00024  -0.00016   1.96164
   A109       1.91770  -0.00008   0.00051  -0.00114  -0.00063   1.91706
   A110       1.88285   0.00003  -0.00027   0.00067   0.00040   1.88325
   A111       1.97703   0.00011  -0.00028   0.00101   0.00073   1.97776
   A112       1.92365  -0.00035  -0.00161   0.00139  -0.00022   1.92342
   A113       1.87202   0.00073   0.00170   0.00053   0.00223   1.87425
   A114       1.92405  -0.00008  -0.00053  -0.00038  -0.00091   1.92314
   A115       1.88893  -0.00043   0.00073  -0.00190  -0.00118   1.88775
   A116       1.87428   0.00003   0.00015  -0.00080  -0.00066   1.87363
   A117       1.87815  -0.00010   0.00107  -0.00179  -0.00072   1.87743
   A118       1.93460   0.00020  -0.00090   0.00175   0.00085   1.93545
   A119       1.90876   0.00003  -0.00016   0.00103   0.00086   1.90963
   A120       2.03870  -0.00015   0.00030  -0.00091  -0.00061   2.03810
   A121       1.83859  -0.00004  -0.00001  -0.00046  -0.00047   1.83812
   A122       1.86004   0.00006  -0.00031   0.00046   0.00015   1.86019
   A123       1.93233   0.00001   0.00029  -0.00085  -0.00056   1.93177
   A124       1.72520  -0.00002   0.00003   0.00021   0.00024   1.72543
   A125       1.95811   0.00007   0.00081  -0.00071   0.00011   1.95822
   A126       2.05641   0.00009  -0.00065   0.00153   0.00087   2.05729
   A127       1.87975  -0.00013  -0.00046  -0.00011  -0.00057   1.87918
   A128       1.91052  -0.00001   0.00012  -0.00013  -0.00001   1.91051
   A129       1.87429  -0.00005   0.00088  -0.00150  -0.00061   1.87367
   A130       1.94979  -0.00010   0.00005  -0.00018  -0.00013   1.94966
   A131       1.94346  -0.00001   0.00006  -0.00004   0.00002   1.94349
   A132       1.89617   0.00008  -0.00050   0.00084   0.00034   1.89651
   A133       1.89762   0.00003  -0.00015   0.00028   0.00014   1.89776
   A134       1.90118   0.00005  -0.00035   0.00060   0.00025   1.90143
   A135       1.86476  -0.00010   0.00087  -0.00162  -0.00075   1.86401
   A136       1.96070  -0.00014  -0.00039   0.00040   0.00001   1.96071
   A137       1.94078  -0.00032   0.00030  -0.00122  -0.00092   1.93985
   A138       1.90354   0.00020  -0.00021   0.00087   0.00066   1.90419
   A139       1.90188   0.00020  -0.00021   0.00083   0.00062   1.90250
   A140       1.89119   0.00017  -0.00035   0.00078   0.00043   1.89162
   A141       1.87689  -0.00011   0.00094  -0.00178  -0.00084   1.87605
   A142       1.96575   0.00003  -0.00005   0.00030   0.00025   1.96601
   A143       1.94715  -0.00002   0.00011  -0.00012  -0.00001   1.94713
   A144       1.88917   0.00003  -0.00034   0.00050   0.00017   1.88933
   A145       1.89802   0.00005  -0.00020   0.00036   0.00016   1.89818
   A146       1.88516   0.00002  -0.00048   0.00075   0.00027   1.88543
   A147       1.94294   0.00007   0.00004   0.00032   0.00035   1.94329
   A148       1.96082   0.00000  -0.00024   0.00043   0.00019   1.96101
   A149       1.87364  -0.00013   0.00112  -0.00208  -0.00096   1.87268
   A150       1.89344   0.00001  -0.00051   0.00079   0.00028   1.89372
   A151       1.89797   0.00002  -0.00023   0.00031   0.00008   1.89805
   A152       1.89354   0.00002  -0.00017   0.00021   0.00004   1.89358
   A153       1.92368   0.00008   0.00021  -0.00008   0.00013   1.92381
   A154       1.91413  -0.00007   0.00010  -0.00035  -0.00025   1.91388
   A155       1.94414   0.00009  -0.00012   0.00050   0.00037   1.94452
   A156       1.89270  -0.00001  -0.00006   0.00001  -0.00004   1.89266
   A157       1.89437  -0.00010   0.00008  -0.00043  -0.00034   1.89403
   A158       1.89379   0.00001  -0.00022   0.00034   0.00012   1.89392
    D1        2.51877   0.00025   0.00183  -0.00013   0.00170   2.52047
    D2        0.39726  -0.00015   0.00102  -0.00211  -0.00109   0.39617
    D3       -1.72238   0.00009   0.00136  -0.00034   0.00102  -1.72136
    D4        0.95731   0.00019   0.00302   0.00012   0.00314   0.96045
    D5       -1.20756   0.00048   0.00517  -0.00120   0.00397  -1.20359
    D6        3.04042   0.00021   0.00489  -0.00129   0.00361   3.04402
    D7       -2.90345  -0.00030  -0.00414  -0.00498  -0.00912  -2.91258
    D8        0.28806   0.00019   0.00213   0.00274   0.00488   0.29294
    D9        1.66911  -0.00018  -0.00149  -0.00181  -0.00331   1.66581
   D10       -0.51239  -0.00016  -0.00200  -0.00103  -0.00303  -0.51542
   D11       -2.57887  -0.00019  -0.00295   0.00051  -0.00244  -2.58131
   D12       -2.55332  -0.00012   0.00235  -0.00559  -0.00324  -2.55656
   D13        1.48113   0.00000   0.00181  -0.00433  -0.00253   1.47860
   D14       -0.56465  -0.00021   0.00282  -0.00656  -0.00374  -0.56839
   D15        1.07466  -0.00007   0.00169  -0.00485  -0.00316   1.07151
   D16       -1.05293  -0.00014   0.00250  -0.00641  -0.00391  -1.05684
   D17       -3.13320  -0.00009   0.00212  -0.00557  -0.00345  -3.13665
   D18        3.12018  -0.00002  -0.00250   0.00172  -0.00079   3.11939
   D19       -1.08321   0.00002  -0.00190   0.00104  -0.00086  -1.08407
   D20        1.01478  -0.00002  -0.00159  -0.00001  -0.00160   1.01317
   D21       -1.54260   0.00005  -0.00075  -0.00108  -0.00184  -1.54444
   D22        0.40548  -0.00020  -0.00143  -0.00076  -0.00219   0.40329
   D23        2.46174  -0.00005  -0.00077  -0.00030  -0.00106   2.46068
   D24       -2.82394  -0.00004   0.00010  -0.00219  -0.00209  -2.82603
   D25        1.37248  -0.00013   0.00003  -0.00245  -0.00242   1.37006
   D26       -0.75054  -0.00003   0.00054  -0.00285  -0.00231  -0.75286
   D27        2.73708  -0.00003  -0.00040   0.00125   0.00085   2.73793
   D28       -1.39468   0.00004  -0.00058   0.00139   0.00080  -1.39388
   D29        0.68249   0.00006  -0.00077   0.00214   0.00136   0.68385
   D30       -3.11789   0.00000  -0.00026   0.00037   0.00011  -3.11777
   D31        1.08540   0.00002  -0.00043   0.00073   0.00030   1.08570
   D32       -1.03806  -0.00002   0.00016  -0.00038  -0.00022  -1.03828
   D33        0.97454  -0.00004   0.00106  -0.00077   0.00029   0.97483
   D34        3.07789   0.00011   0.00123   0.00063   0.00186   3.07975
   D35       -1.17268   0.00012   0.00081   0.00007   0.00088  -1.17180
   D36       -3.00447   0.00005  -0.00227   0.00333   0.00106  -3.00341
   D37        1.20124   0.00003  -0.00224   0.00334   0.00110   1.20234
   D38       -0.92887   0.00005  -0.00186   0.00272   0.00086  -0.92802
   D39       -0.65110   0.00003   0.00109  -0.00184  -0.00075  -0.65185
   D40       -2.64574  -0.00005   0.00121  -0.00248  -0.00127  -2.64701
   D41        1.49917  -0.00001   0.00273  -0.00376  -0.00103   1.49814
   D42        2.79082   0.00013   0.00345  -0.00093   0.00252   2.79334
   D43        0.79618   0.00005   0.00357  -0.00157   0.00201   0.79818
   D44       -1.34210   0.00009   0.00509  -0.00285   0.00225  -1.33985
   D45       -0.35462  -0.00008   0.00336  -0.00087   0.00248  -0.35213
   D46        1.71378   0.00044   0.00408   0.00100   0.00507   1.71885
   D47       -2.38179   0.00004   0.00395  -0.00094   0.00300  -2.37879
   D48        2.48015  -0.00016   0.00066  -0.00150  -0.00084   2.47931
   D49       -1.73465   0.00036   0.00138   0.00037   0.00175  -1.73289
   D50        0.45297  -0.00003   0.00125  -0.00157  -0.00032   0.45265
   D51        1.24751  -0.00023  -0.00386   0.00142  -0.00244   1.24507
   D52       -2.86738  -0.00019  -0.00348   0.00048  -0.00300  -2.87038
   D53       -0.68857   0.00022  -0.00358   0.00464   0.00105  -0.68752
   D54       -1.59721  -0.00010  -0.00169   0.00272   0.00103  -1.59618
   D55        0.57109  -0.00005  -0.00131   0.00178   0.00047   0.57156
   D56        2.74990   0.00036  -0.00142   0.00594   0.00452   2.75442
   D57       -0.57821  -0.00009   0.00040  -0.00309  -0.00269  -0.58089
   D58       -2.58404  -0.00005   0.00023  -0.00246  -0.00224  -2.58628
   D59        1.49041   0.00004  -0.00071  -0.00126  -0.00197   1.48845
   D60        1.43583  -0.00008  -0.00035  -0.00209  -0.00245   1.43339
   D61       -0.57000  -0.00004  -0.00053  -0.00146  -0.00199  -0.57200
   D62       -2.77873   0.00005  -0.00146  -0.00027  -0.00173  -2.78046
   D63       -2.62128  -0.00002   0.00197  -0.00393  -0.00195  -2.62323
   D64        1.65607   0.00002   0.00180  -0.00330  -0.00150   1.65457
   D65       -0.55266   0.00011   0.00087  -0.00210  -0.00123  -0.55389
   D66        0.70924   0.00007  -0.00059   0.00117   0.00059   0.70982
   D67       -1.44418   0.00012  -0.00043   0.00100   0.00057  -1.44360
   D68        2.74214   0.00006  -0.00049   0.00110   0.00060   2.74275
   D69       -1.30751   0.00005   0.00028  -0.00010   0.00018  -1.30733
   D70        2.82226   0.00010   0.00044  -0.00027   0.00017   2.82243
   D71        0.72540   0.00004   0.00038  -0.00018   0.00020   0.72560
   D72        2.74712  -0.00015  -0.00183   0.00096  -0.00087   2.74625
   D73        0.59370  -0.00010  -0.00167   0.00079  -0.00088   0.59282
   D74       -1.50316  -0.00016  -0.00174   0.00089  -0.00085  -1.50402
   D75        2.85816   0.00012   0.00096  -0.00395  -0.00298   2.85517
   D76        0.82192   0.00002   0.00129  -0.00638  -0.00509   0.81683
   D77       -1.44748  -0.00002   0.00005  -0.00282  -0.00277  -1.45025
   D78       -1.40941  -0.00004   0.00090  -0.00449  -0.00359  -1.41300
   D79        2.83754  -0.00015   0.00123  -0.00692  -0.00570   2.83184
   D80        0.56814  -0.00019  -0.00001  -0.00336  -0.00337   0.56477
   D81        0.73077   0.00005   0.00059  -0.00409  -0.00350   0.72727
   D82       -1.30546  -0.00006   0.00091  -0.00652  -0.00561  -1.31107
   D83        2.70832  -0.00010  -0.00033  -0.00295  -0.00328   2.70504
   D84        3.02676  -0.00023   0.00067  -0.00122  -0.00056   3.02621
   D85        0.84528   0.00013   0.00014   0.00052   0.00067   0.84594
   D86       -1.31351  -0.00041   0.00149  -0.00591  -0.00443  -1.31794
   D87        0.92545  -0.00010   0.00041  -0.00027   0.00014   0.92559
   D88       -1.25604   0.00025  -0.00011   0.00148   0.00137  -1.25467
   D89        2.86836  -0.00029   0.00123  -0.00496  -0.00373   2.86463
   D90       -1.19201  -0.00017   0.00150  -0.00185  -0.00035  -1.19236
   D91        2.90969   0.00019   0.00098  -0.00010   0.00087   2.91056
   D92        0.75090  -0.00035   0.00232  -0.00654  -0.00422   0.74668
   D93        2.90823   0.00033  -0.00025   0.00260   0.00236   2.91059
   D94       -1.27294  -0.00024   0.00074  -0.00214  -0.00140  -1.27434
   D95        0.81361  -0.00005  -0.00017   0.00097   0.00080   0.81441
   D96       -1.25965   0.00035   0.00033   0.00053   0.00087  -1.25878
   D97        0.84237  -0.00022   0.00131  -0.00420  -0.00289   0.83948
   D98        2.92892  -0.00003   0.00041  -0.00110  -0.00069   2.92823
   D99        0.84409   0.00034  -0.00054   0.00252   0.00198   0.84607
   D100       2.94610  -0.00024   0.00045  -0.00222  -0.00177   2.94433
   D101      -1.25053  -0.00004  -0.00046   0.00088   0.00042  -1.25010
   D102       1.17793  -0.00003   0.00018  -0.00205  -0.00188   1.17605
   D103      -2.91734   0.00004   0.00009  -0.00189  -0.00180  -2.91914
   D104      -0.85720   0.00000  -0.00013  -0.00217  -0.00230  -0.85950
   D105      -0.96173  -0.00018  -0.00075  -0.00025  -0.00100  -0.96273
   D106       1.22619  -0.00011  -0.00084  -0.00009  -0.00093   1.22526
   D107      -2.99685  -0.00015  -0.00106  -0.00036  -0.00143  -2.99828
   D108      -2.97907  -0.00007   0.00035  -0.00218  -0.00183  -2.98090
   D109      -0.79116  -0.00001   0.00027  -0.00202  -0.00175  -0.79291
   D110       1.26899  -0.00004   0.00005  -0.00230  -0.00225   1.26674
   D111      -1.02024  -0.00011  -0.00364   0.00153  -0.00211  -1.02235
   D112      -3.10279  -0.00010  -0.00376   0.00178  -0.00198  -3.10477
   D113       1.08362  -0.00012  -0.00348   0.00127  -0.00221   1.08141
   D114       1.12291  -0.00004  -0.00161  -0.00062  -0.00223   1.12069
   D115      -0.95963  -0.00003  -0.00173  -0.00036  -0.00210  -0.96173
   D116      -3.05641  -0.00005  -0.00145  -0.00088  -0.00233  -3.05873
   D117      -3.13237   0.00010  -0.00238   0.00135  -0.00102  -3.13340
   D118       1.06826   0.00011  -0.00250   0.00161  -0.00089   1.06737
   D119      -1.02851   0.00009  -0.00222   0.00109  -0.00112  -1.02963
   D120       3.07329  -0.00018  -0.00039  -0.00371  -0.00409   3.06920
   D121      -1.12873  -0.00011  -0.00031  -0.00266  -0.00297  -1.13170
   D122       1.00156  -0.00027  -0.00078  -0.00355  -0.00433   0.99722
   D123      -1.10683   0.00001  -0.00007  -0.00274  -0.00282  -1.10965
   D124       0.97433   0.00009   0.00000  -0.00169  -0.00169   0.97264
   D125       3.10462  -0.00007  -0.00047  -0.00259  -0.00306   3.10157
   D126       0.86137  -0.00004  -0.00010  -0.00254  -0.00264   0.85873
   D127       2.94254   0.00003  -0.00002  -0.00149  -0.00151   2.94102
   D128      -1.21036  -0.00013  -0.00049  -0.00239  -0.00288  -1.21324
   D129      -0.89968   0.00008  -0.00001   0.00138   0.00137  -0.89830
   D130      -3.06954  -0.00002   0.00060  -0.00013   0.00048  -3.06906
   D131       1.20089  -0.00003   0.00016   0.00017   0.00032   1.20122
   D132      -3.05418   0.00015  -0.00035   0.00195   0.00160  -3.05258
   D133       1.05914   0.00004   0.00026   0.00044   0.00070   1.05985
   D134      -0.95361   0.00004  -0.00018   0.00073   0.00055  -0.95306
   D135       1.24923   0.00012  -0.00026   0.00076   0.00050   1.24973
   D136      -0.92064   0.00002   0.00035  -0.00075  -0.00039  -0.92103
   D137      -2.93339   0.00001  -0.00009  -0.00045  -0.00054  -2.93393
   D138       1.57102  -0.00028  -0.00068  -0.00253  -0.00321   1.56780
   D139      -0.52081  -0.00011  -0.00092  -0.00255  -0.00347  -0.52428
   D140      -2.65955   0.00024  -0.00106   0.00039  -0.00068  -2.66023
   D141      -1.51889   0.00016   0.00576   0.00545   0.01121  -1.50769
   D142       2.67246   0.00033   0.00552   0.00543   0.01095   2.68341
   D143       0.53373   0.00067   0.00537   0.00837   0.01374   0.54747
   D144       1.17225   0.00002   0.00108  -0.00035   0.00073   1.17298
   D145      -0.95462  -0.00007   0.00073  -0.00073   0.00000  -0.95461
   D146      -3.02384   0.00001   0.00103  -0.00078   0.00025  -3.02359
   D147      -3.05168   0.00000   0.00058   0.00017   0.00075  -3.05093
   D148       1.10464  -0.00009   0.00022  -0.00020   0.00002   1.10466
   D149      -0.96458  -0.00001   0.00052  -0.00025   0.00027  -0.96431
   D150      -0.95568   0.00003  -0.00010   0.00141   0.00131  -0.95437
   D151      -3.08254  -0.00006  -0.00045   0.00103   0.00058  -3.08196
   D152       1.13142   0.00002  -0.00015   0.00098   0.00083   1.13225
   D153       0.84126  -0.00013   0.00027  -0.00039  -0.00012   0.84114
   D154      -1.31804  -0.00004  -0.00066   0.00129   0.00063  -1.31741
   D155       2.91668   0.00006  -0.00061   0.00209   0.00148   2.91816
   D156      -1.19062  -0.00013   0.00123  -0.00152  -0.00029  -1.19090
   D157       2.93327  -0.00004   0.00030   0.00016   0.00046   2.93373
   D158       0.88480   0.00005   0.00036   0.00095   0.00131   0.88611
   D159       2.98571  -0.00019   0.00138  -0.00200  -0.00063   2.98508
   D160       0.82641  -0.00010   0.00045  -0.00033   0.00012   0.82653
   D161      -1.22206  -0.00001   0.00050   0.00047   0.00097  -1.22109
   D162      -0.84456   0.00004   0.00275  -0.00661  -0.00386  -0.84842
   D163       1.13053   0.00031   0.00159  -0.00338  -0.00179   1.12874
   D164      -2.92759   0.00011   0.00251  -0.00493  -0.00242  -2.93000
   D165      -2.92673  -0.00032   0.00159  -0.00759  -0.00600  -2.93272
   D166      -0.95164  -0.00006   0.00043  -0.00436  -0.00393  -0.95557
   D167       1.27343  -0.00025   0.00135  -0.00591  -0.00455   1.26887
   D168       1.21135  -0.00003   0.00196  -0.00677  -0.00481   1.20655
   D169      -3.09674   0.00024   0.00079  -0.00354  -0.00274  -3.09948
   D170      -0.87168   0.00004   0.00172  -0.00509  -0.00337  -0.87504
   D171       1.22834   0.00003  -0.00011  -0.00019  -0.00030   1.22804
   D172      -0.78600   0.00001   0.00002  -0.00084  -0.00082  -0.78682
   D173      -2.84678  -0.00007  -0.00017  -0.00148  -0.00165  -2.84843
   D174      -3.01056   0.00000   0.00024  -0.00057  -0.00033  -3.01089
   D175       1.25829  -0.00001   0.00037  -0.00122  -0.00085   1.25744
   D176      -0.80250  -0.00010   0.00018  -0.00186  -0.00168  -0.80418
   D177      -0.82942  -0.00013   0.00028  -0.00048  -0.00020  -0.82962
   D178      -2.84376  -0.00014   0.00041  -0.00113  -0.00073  -2.84448
   D179       1.37865  -0.00023   0.00022  -0.00177  -0.00156   1.37709
   D180       1.60776   0.00023  -0.00221   0.00654   0.00433   1.61209
   D181      -2.70889   0.00028  -0.00238   0.00715   0.00477  -2.70412
   D182      -0.53891   0.00022  -0.00309   0.00802   0.00493  -0.53399
   D183      -0.39954  -0.00008  -0.00011   0.00169   0.00159  -0.39795
   D184       1.56699  -0.00003  -0.00027   0.00231   0.00203   1.56902
   D185      -2.54622  -0.00009  -0.00099   0.00318   0.00218  -2.54403
   D186      -2.62419   0.00005  -0.00156   0.00394   0.00238  -2.62181
   D187      -0.65765   0.00009  -0.00173   0.00455   0.00282  -0.65483
   D188       1.51232   0.00004  -0.00244   0.00542   0.00298   1.51530
   D189      -0.38557   0.00008  -0.00032  -0.00161  -0.00193  -0.38750
   D190       1.68860   0.00002  -0.00069  -0.00158  -0.00227   1.68634
   D191      -2.50639  -0.00001  -0.00079  -0.00175  -0.00253  -2.50892
   D192      -2.39200   0.00005  -0.00039  -0.00268  -0.00307  -2.39507
   D193      -0.31782  -0.00002  -0.00076  -0.00265  -0.00341  -0.32123
   D194       1.77037  -0.00004  -0.00086  -0.00281  -0.00367   1.76670
   D195       2.00959  -0.00001   0.00071  -0.00489  -0.00418   2.00541
   D196      -2.19942  -0.00008   0.00034  -0.00485  -0.00452  -2.20394
   D197      -0.11123  -0.00010   0.00024  -0.00502  -0.00478  -0.11601
   D198       2.98883   0.00006   0.00106   0.00018   0.00124   2.99007
   D199       0.90949   0.00001   0.00099   0.00036   0.00135   0.91084
   D200      -1.24508   0.00012   0.00202  -0.00055   0.00147  -1.24361
   D201      -1.30756  -0.00007   0.00068   0.00057   0.00125  -1.30632
   D202       2.89628  -0.00012   0.00061   0.00075   0.00136   2.89764
   D203       0.74171  -0.00001   0.00164  -0.00017   0.00147   0.74319
   D204       0.62667   0.00009  -0.00017   0.00351   0.00333   0.63000
   D205      -1.45267   0.00005  -0.00024   0.00368   0.00345  -1.44922
   D206       2.67594   0.00016   0.00079   0.00277   0.00356   2.67951
   D207      -0.96343  -0.00020  -0.00037  -0.00117  -0.00154  -0.96497
   D208       1.18518  -0.00020   0.00013  -0.00115  -0.00101   1.18417
   D209      -3.07753  -0.00023  -0.00028  -0.00103  -0.00131  -3.07883
   D210       1.08871  -0.00004  -0.00022  -0.00128  -0.00150   1.08721
   D211      -3.04586  -0.00004   0.00028  -0.00126  -0.00098  -3.04683
   D212      -1.02538  -0.00007  -0.00013  -0.00114  -0.00127  -1.02665
   D213      -3.03641   0.00026   0.00075  -0.00098  -0.00024  -3.03665
   D214      -0.88779   0.00026   0.00125  -0.00097   0.00028  -0.88751
   D215       1.13268   0.00023   0.00084  -0.00084  -0.00001   1.13267
   D216       1.03699  -0.00002   0.00019   0.00040   0.00059   1.03758
   D217      -1.08413   0.00018  -0.00043   0.00269   0.00226  -1.08187
   D218      -3.13959   0.00030  -0.00011   0.00309   0.00297  -3.13662
   D219      -1.00632  -0.00010   0.00016  -0.00031  -0.00015  -1.00647
   D220      -3.12744   0.00010  -0.00046   0.00198   0.00152  -3.12593
   D221       1.10029   0.00022  -0.00015   0.00238   0.00223   1.10252
   D222      -3.12764  -0.00083  -0.00061  -0.00297  -0.00359  -3.13123
   D223       1.03443  -0.00063  -0.00123  -0.00068  -0.00192   1.03251
   D224      -1.02103  -0.00051  -0.00092  -0.00029  -0.00121  -1.02224
   D225      -1.13490   0.00060   0.02378  -0.00041   0.02337  -1.11153
   D226       1.02974   0.00016   0.02105   0.00187   0.02291   1.05266
   D227       3.07490  -0.00009   0.02134  -0.00041   0.02093   3.09583
   D228       0.90272   0.00070   0.02320   0.00128   0.02448   0.92720
   D229       3.06736   0.00026   0.02047   0.00356   0.02403   3.09139
   D230      -1.17066   0.00001   0.02076   0.00128   0.02204  -1.14862
   D231       3.05337   0.00085   0.02396   0.00223   0.02619   3.07956
   D232      -1.06516   0.00041   0.02123   0.00450   0.02573  -1.03943
   D233       0.97999   0.00015   0.02153   0.00222   0.02375   1.00374
   D234       2.36444  -0.00015  -0.00140   0.00232   0.00092   2.36536
   D235      -1.81174  -0.00029  -0.00053  -0.00046  -0.00099  -1.81274
   D236       0.25524  -0.00034  -0.00056  -0.00130  -0.00186   0.25338
   D237       0.11518   0.00014  -0.00140   0.00462   0.00323   0.11840
   D238       2.22218  -0.00000  -0.00052   0.00184   0.00132   2.22350
   D239      -1.99402  -0.00006  -0.00056   0.00100   0.00044  -1.99358
   D240      -1.87416   0.00013  -0.00092   0.00348   0.00256  -1.87160
   D241       0.23285  -0.00002  -0.00005   0.00069   0.00065   0.23350
   D242       2.29983  -0.00007  -0.00008  -0.00015  -0.00023   2.29961
   D243      -0.45866   0.00016  -0.00020   0.00469   0.00450  -0.45416
   D244      -2.53167   0.00008  -0.00068   0.00475   0.00406  -2.52761
   D245       1.62066   0.00011  -0.00010   0.00400   0.00390   1.62455
   D246      -2.59908   0.00010  -0.00060   0.00482   0.00422  -2.59486
   D247       1.61109   0.00002  -0.00109   0.00487   0.00378   1.61487
   D248      -0.51977   0.00006  -0.00050   0.00412   0.00362  -0.51615
   D249       1.62241  -0.00001   0.00013   0.00336   0.00349   1.62589
   D250      -0.45061  -0.00009  -0.00036   0.00341   0.00305  -0.44756
   D251      -2.58147  -0.00005   0.00023   0.00266   0.00289  -2.57858
   D252      -1.76204   0.00005   0.00214  -0.00002   0.00212  -1.75992
   D253       0.32558   0.00001   0.00161   0.00072   0.00233   0.32790
   D254       2.44250   0.00001   0.00211  -0.00040   0.00171   2.44421
   D255       2.55538   0.00000   0.00188  -0.00057   0.00131   2.55670
   D256      -1.64018  -0.00003   0.00134   0.00017   0.00152  -1.63867
   D257       0.47674  -0.00004   0.00185  -0.00095   0.00090   0.47764
   D258       0.39301  -0.00003   0.00223  -0.00153   0.00070   0.39372
   D259       2.48063  -0.00006   0.00170  -0.00079   0.00091   2.48154
   D260      -1.68563  -0.00007   0.00220  -0.00191   0.00029  -1.68534
         Item               Value     Threshold  Converged?
 Maximum Force            0.001301     0.000450     NO 
 RMS     Force            0.000244     0.000300     YES
 Maximum Displacement     0.103159     0.001800     NO 
 RMS     Displacement     0.008261     0.001200     NO 
 Predicted change in Energy=-9.356153D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C25H39NO9
 Framework group  C1[X(C25H39NO9)]
 Deg. of freedom   216
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -0.328378   -2.505429    1.462108
      2          1           0       -0.966688   -3.093328    1.018458
      3          8           0        5.269332   -1.112863   -0.824380
      4          1           0        5.364208   -0.930923    0.128276
      5          8           0        2.179801    0.645606    1.615646
      6          8           0        0.788875    3.398650   -0.158028
      7          8           0       -1.748541   -2.580198   -0.756965
      8          1           0       -0.978978   -2.739127   -1.332964
      9          8           0        0.901736   -2.515452   -1.217382
     10          8           0       -4.646394    0.285166    1.202380
     11          8           0       -3.868881   -0.487676   -1.906285
     12          8           0        4.187068   -0.228768    1.557098
     13          7           0       -0.068200   -0.193857    1.516192
     14          6           0       -2.804456   -1.071353    0.680012
     15          1           0       -3.613778   -1.588318    0.150739
     16          1           0       -2.689814   -1.564328    1.656018
     17          6           0        0.784225    1.017313   -0.407878
     18          6           0       -0.438106   -0.248623    2.926286
     19          1           0       -1.348367   -0.854375    3.022908
     20          1           0       -0.713671    0.779409    3.223504
     21          6           0       -2.807555    0.377241   -1.645650
     22          1           0       -2.675803    1.050478   -2.520388
     23          6           0        3.182689    0.085865    0.953332
     24          6           0        2.961505    2.464268   -0.644026
     25          1           0        3.193048    2.612933    0.423288
     26          1           0        3.329047    3.358911   -1.173845
     27          6           0       -0.242249   -1.360289    0.655446
     28          6           0       -1.554540   -1.283987   -0.188127
     29          6           0       -0.651253    1.064561   -1.006208
     30          1           0       -0.492489    1.485421   -2.012070
     31          6           0        0.782413    0.845612    1.111208
     32          1           0        0.513716    1.774052    1.628834
     33          6           0        3.059958   -0.060745   -0.563219
     34          6           0        1.031880   -1.515751   -0.226842
     35          1           0        1.773451   -1.864548    0.513305
     36          6           0       -1.691002    1.985146   -0.300465
     37          1           0       -1.430765    2.201836    0.744141
     38          1           0       -1.748604    2.955990   -0.813977
     39          6           0        3.640747    1.221374   -1.189082
     40          1           0        4.725098    1.249391   -1.007575
     41          1           0        3.497472    1.154637   -2.283522
     42          6           0       -3.028992    1.235106   -0.395978
     43          1           0       -3.878553    1.921998   -0.527772
     44          6           0        1.563268   -0.222498   -0.902040
     45          1           0        1.450616   -0.335275   -1.992457
     46          6           0       -3.278750    0.366652    0.862760
     47          1           0       -2.741975    0.834620    1.711329
     48          6           0        3.896307   -1.266238   -1.047005
     49          1           0        3.534258   -2.196629   -0.572651
     50          1           0        3.748640   -1.372670   -2.135068
     51          6           0        1.453582    2.358942   -0.833949
     52          1           0        1.264905    2.447510   -1.922754
     53          6           0       -1.427235   -0.239402   -1.313435
     54          1           0       -0.974618   -0.739283   -2.183778
     55          6           0       -3.736283   -1.231987   -3.084647
     56          1           0       -4.688955   -1.759377   -3.248976
     57          1           0       -2.926070   -1.980865   -3.006501
     58          1           0       -3.537187   -0.575453   -3.957108
     59          6           0        1.261576   -3.834368   -0.862629
     60          1           0        1.412736   -4.386566   -1.802514
     61          1           0        0.478293   -4.337950   -0.269727
     62          1           0        2.201315   -3.848562   -0.281876
     63          6           0       -5.141053    1.395571    1.890711
     64          1           0       -6.201168    1.199603    2.116864
     65          1           0       -5.079754    2.329425    1.295073
     66          1           0       -4.597036    1.560030    2.844438
     67          6           0        0.685265    4.604871   -0.859378
     68          1           0        0.108102    4.477744   -1.798151
     69          1           0        1.675675    5.032485   -1.110820
     70          1           0        0.152383    5.316371   -0.209954
     71          6           0        0.629038   -0.790336    3.877193
     72          1           0        0.916891   -1.812549    3.584070
     73          1           0        0.228576   -0.821588    4.906032
     74          1           0        1.530428   -0.158087    3.871944
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.1879145           0.1083330           0.0973861
 Standard basis: def2SVPP (5D, 7F)
 There are   603 symmetry adapted cartesian basis functions of A   symmetry.
 There are   568 symmetry adapted basis functions of A   symmetry.
   568 basis functions,  1031 primitive gaussians,   603 cartesian basis functions
   134 alpha electrons      134 beta electrons
       nuclear repulsion energy      4769.6784298676 Hartrees.
 NAtoms=   74 NActive=   74 NUniq=   74 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Nuclear repulsion after empirical dispersion term =     4769.5814566649 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : C-PCM.
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : On-the-fly selection.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   74.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Chloroform, Eps=   4.711300 Eps(inf)=   2.090627
 ------------------------------------------------------------------------------
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   41616 NPrTT=  166748 LenC2=   38220 LenP2D=  100334.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   568 RedAO= T EigKep=  3.05D-04  NBF=   568
 NBsUse=   568 1.00D-06 EigRej= -1.00D+00 NBFU=   568
 Initial guess from the checkpoint file:  "checkpoint.chk"
 B after Tr=     0.000000   -0.000000   -0.000000
         Rot=    0.999999   -0.000959   -0.000300   -0.000136 Ang=  -0.12 deg.
 ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor= 4639 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor= 4639 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Inv3:  Mode=1 IEnd=    42232512.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.11D-15 for   3741.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.00D-15 for   3728    389.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.11D-15 for   3741.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.78D-15 for   3718    896.
 Error on total polarization charges =  0.00895
 SCF Done:  E(RwB97XD) =  -1706.07874229     A.U. after   10 cycles
            NFock= 10  Conv=0.90D-08     -V/T= 2.0094
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   41616 NPrTT=  166748 LenC2=   38220 LenP2D=  100334.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8          -0.000095231    0.000195417   -0.000241425
      2        1          -0.000148757   -0.000020409   -0.000066406
      3        8          -0.000193660    0.000038455    0.000182898
      4        1          -0.000135463   -0.000078244    0.000168831
      5        8           0.000286387    0.000166750   -0.000081646
      6        8           0.000029566   -0.000135758   -0.000227350
      7        8           0.000347002    0.000501428    0.000013775
      8        1          -0.000308082   -0.000101136   -0.000226199
      9        8          -0.000234303   -0.000177322   -0.000129262
     10        8          -0.000045719   -0.000071991    0.000204112
     11        8          -0.000218165   -0.000191605   -0.000091955
     12        8          -0.000401134    0.000164937   -0.000093442
     13        7          -0.000047382   -0.000158053    0.000239322
     14        6          -0.000037869    0.000219823    0.000289037
     15        1          -0.000116482   -0.000150399    0.000115887
     16        1           0.000028934    0.000118420    0.000044636
     17        6           0.000003666   -0.000036481   -0.000022769
     18        6           0.000035847    0.000153919   -0.000214535
     19        1          -0.000051493   -0.000032325    0.000050172
     20        1          -0.000035508   -0.000037214   -0.000101577
     21        6           0.000104357    0.000001360    0.000017848
     22        1          -0.000050918    0.000056124   -0.000049464
     23        6           0.000470716   -0.000441903    0.000353752
     24        6           0.000112529    0.000024984    0.000003026
     25        1          -0.000000070   -0.000076564   -0.000029922
     26        1          -0.000074987    0.000117982   -0.000075262
     27        6          -0.000078075    0.000249752    0.000167595
     28        6           0.000319916   -0.000269259   -0.000267848
     29        6           0.000248198    0.000140856   -0.000000179
     30        1          -0.000018732    0.000138657   -0.000050588
     31        6           0.000055654   -0.000000038   -0.000346464
     32        1          -0.000366566   -0.000015593    0.000133386
     33        6           0.000039921   -0.000002471   -0.000242986
     34        6          -0.000138884   -0.000073558    0.000545747
     35        1           0.000197902    0.000096464   -0.000026822
     36        6          -0.000040471    0.000074557    0.000117527
     37        1          -0.000000878   -0.000076361   -0.000063755
     38        1          -0.000073865   -0.000014653    0.000021283
     39        6          -0.000020145    0.000016127    0.000090395
     40        1           0.000024656   -0.000015030   -0.000048348
     41        1          -0.000036952    0.000094380    0.000037680
     42        6          -0.000156633   -0.000127277    0.000048660
     43        1          -0.000046368    0.000054609   -0.000014876
     44        6           0.000156558   -0.000056949   -0.000031371
     45        1          -0.000060707    0.000058084   -0.000009006
     46        6           0.000175773   -0.000037226    0.000002956
     47        1           0.000013677   -0.000007586   -0.000202859
     48        6          -0.000004473   -0.000142926   -0.000170211
     49        1           0.000042481   -0.000053371    0.000002673
     50        1           0.000156698    0.000155824   -0.000006981
     51        6           0.000032593   -0.000121753    0.000241603
     52        1           0.000011657    0.000088608   -0.000050443
     53        6           0.000417834   -0.000423184    0.000218232
     54        1          -0.000068837    0.000105247   -0.000011071
     55        6           0.000032495    0.000018574   -0.000015546
     56        1          -0.000023424   -0.000085944    0.000049810
     57        1           0.000133876    0.000031355    0.000084694
     58        1          -0.000054886    0.000141469    0.000023477
     59        6          -0.000129953    0.000077704   -0.000212853
     60        1           0.000044389    0.000039887    0.000086480
     61        1           0.000059865   -0.000139230    0.000131321
     62        1           0.000146443   -0.000011755   -0.000047171
     63        6          -0.000020030   -0.000002059   -0.000040313
     64        1          -0.000059094   -0.000077676    0.000042030
     65        1          -0.000099065    0.000138343   -0.000055556
     66        1           0.000076318   -0.000073743   -0.000141999
     67        6          -0.000130079    0.000030100    0.000023234
     68        1          -0.000119382    0.000023347    0.000110645
     69        1           0.000090591    0.000173664   -0.000031933
     70        1          -0.000021161   -0.000046704   -0.000094934
     71        6           0.000094250   -0.000086883   -0.000020774
     72        1           0.000018545    0.000012196    0.000098193
     73        1          -0.000011953   -0.000082575   -0.000050850
     74        1          -0.000033456    0.000033805   -0.000053971
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000545747 RMS     0.000146991

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000440731 RMS     0.000092711
 Search for a local minimum.
 Step number  11 out of a maximum of  444
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    6    7    8    9   10
                                                     11
 DE= -8.77D-05 DEPred=-9.36D-05 R= 9.37D-01
 TightC=F SS=  1.41D+00  RLast= 8.45D-02 DXNew= 1.8675D+00 2.5345D-01
 Trust test= 9.37D-01 RLast= 8.45D-02 DXMaxT set to 1.11D+00
 ITU=  1  0  1  1  0  1  1  0  0  1  0
     Eigenvalues ---    0.00318   0.00437   0.00490   0.00592   0.00618
     Eigenvalues ---    0.00681   0.00739   0.00790   0.00928   0.01057
     Eigenvalues ---    0.01115   0.01194   0.01232   0.01254   0.01275
     Eigenvalues ---    0.01372   0.01394   0.01417   0.01420   0.01449
     Eigenvalues ---    0.01482   0.01515   0.01572   0.01709   0.01996
     Eigenvalues ---    0.02121   0.02220   0.02430   0.02670   0.02960
     Eigenvalues ---    0.03085   0.03307   0.03739   0.03751   0.03832
     Eigenvalues ---    0.03973   0.04053   0.04092   0.04126   0.04178
     Eigenvalues ---    0.04319   0.04441   0.04498   0.04684   0.04756
     Eigenvalues ---    0.04769   0.04844   0.04960   0.05022   0.05115
     Eigenvalues ---    0.05198   0.05298   0.05311   0.05383   0.05407
     Eigenvalues ---    0.05486   0.05581   0.05600   0.05607   0.05672
     Eigenvalues ---    0.05782   0.05822   0.05859   0.06051   0.06295
     Eigenvalues ---    0.06684   0.06914   0.07085   0.07111   0.07234
     Eigenvalues ---    0.07255   0.07386   0.07695   0.07747   0.07932
     Eigenvalues ---    0.08059   0.08176   0.08561   0.08707   0.08799
     Eigenvalues ---    0.08884   0.08995   0.09614   0.09912   0.09941
     Eigenvalues ---    0.09961   0.09999   0.10007   0.10140   0.10318
     Eigenvalues ---    0.10432   0.10450   0.10491   0.10501   0.10631
     Eigenvalues ---    0.10924   0.11144   0.11494   0.11780   0.12068
     Eigenvalues ---    0.12910   0.13220   0.14025   0.14292   0.14600
     Eigenvalues ---    0.15127   0.15174   0.15947   0.15976   0.15990
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16003
     Eigenvalues ---    0.16007   0.16032   0.16140   0.16945   0.17625
     Eigenvalues ---    0.17988   0.18724   0.18886   0.19189   0.21048
     Eigenvalues ---    0.21938   0.22122   0.22287   0.22668   0.23772
     Eigenvalues ---    0.24223   0.24757   0.24960   0.25004   0.25036
     Eigenvalues ---    0.25350   0.25422   0.25651   0.25814   0.25970
     Eigenvalues ---    0.26153   0.26547   0.26795   0.27070   0.27315
     Eigenvalues ---    0.27997   0.28118   0.28155   0.28310   0.28813
     Eigenvalues ---    0.29101   0.29690   0.29892   0.30380   0.30858
     Eigenvalues ---    0.33167   0.34549   0.35588   0.37416   0.39220
     Eigenvalues ---    0.39998   0.40583   0.41194   0.41238   0.41897
     Eigenvalues ---    0.42176   0.42504   0.42686   0.42887   0.43533
     Eigenvalues ---    0.44512   0.51082   0.51302   0.51372   0.51382
     Eigenvalues ---    0.51385   0.51391   0.51397   0.51406   0.51701
     Eigenvalues ---    0.53239   0.53331   0.53365   0.53372   0.53374
     Eigenvalues ---    0.53377   0.53380   0.53383   0.53395   0.53474
     Eigenvalues ---    0.53503   0.53591   0.54250   0.55327   0.55430
     Eigenvalues ---    0.55432   0.55443   0.55457   0.55477   0.55481
     Eigenvalues ---    0.55488   0.55509   0.55513   0.55517   0.55521
     Eigenvalues ---    0.55557   0.55601   0.72771   0.97029   1.00957
     Eigenvalues ---    1.00976
 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:    11   10    9    8    7    6
 RFO step:  Lambda=-4.47691003D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    0.91018    0.15350    0.04445   -0.06411   -0.06640
                  RFO-DIIS coefs:    0.02238
 Iteration  1 RMS(Cart)=  0.00601084 RMS(Int)=  0.00002708
 Iteration  2 RMS(Cart)=  0.00003517 RMS(Int)=  0.00000210
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000210
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.84177   0.00000   0.00036  -0.00056  -0.00020   1.84157
    R2        2.65200   0.00034  -0.00043   0.00098   0.00055   2.65255
    R3        1.84154   0.00011   0.00031  -0.00040  -0.00009   1.84145
    R4        2.64446   0.00044  -0.00062   0.00179   0.00117   2.64563
    R5        2.50541  -0.00003   0.00022  -0.00015   0.00007   2.50548
    R6        2.83280  -0.00024   0.00090  -0.00225  -0.00135   2.83144
    R7        2.65888  -0.00025   0.00054  -0.00068  -0.00014   2.65874
    R8        2.64399  -0.00024   0.00065  -0.00090  -0.00025   2.64374
    R9        1.84116   0.00033   0.00020  -0.00024  -0.00004   1.84112
   R10        2.69998   0.00027  -0.00065   0.00136   0.00071   2.70069
   R11        2.67081   0.00021   0.00047  -0.00007   0.00041   2.67122
   R12        2.66905  -0.00008   0.00070  -0.00081  -0.00011   2.66894
   R13        2.66741  -0.00017   0.00037  -0.00055  -0.00017   2.66724
   R14        2.63987  -0.00022   0.00076  -0.00085  -0.00008   2.63978
   R15        2.63373  -0.00013   0.00047  -0.00057  -0.00011   2.63362
   R16        2.64570  -0.00018   0.00076  -0.00075   0.00001   2.64571
   R17        2.29297   0.00036  -0.00021   0.00041   0.00019   2.29316
   R18        2.75680  -0.00018   0.00039  -0.00100  -0.00061   2.75618
   R19        2.75909  -0.00011   0.00043  -0.00083  -0.00040   2.75869
   R20        2.65104  -0.00006  -0.00019  -0.00006  -0.00025   2.65080
   R21        2.07215  -0.00019   0.00010  -0.00043  -0.00033   2.07182
   R22        2.07763   0.00010   0.00008   0.00013   0.00021   2.07784
   R23        2.90377   0.00003  -0.00016   0.00093   0.00078   2.90455
   R24        2.88219  -0.00007   0.00019  -0.00042  -0.00023   2.88196
   R25        2.94023   0.00003   0.00066  -0.00112  -0.00047   2.93976
   R26        2.88894  -0.00003   0.00016   0.00029   0.00045   2.88939
   R27        2.92036   0.00004   0.00011  -0.00056  -0.00045   2.91992
   R28        2.94551  -0.00010   0.00014  -0.00017  -0.00002   2.94549
   R29        2.07427  -0.00007   0.00005  -0.00026  -0.00021   2.07406
   R30        2.08823  -0.00009   0.00004  -0.00022  -0.00018   2.08806
   R31        2.88855  -0.00011   0.00051  -0.00055  -0.00004   2.88851
   R32        2.10072  -0.00007  -0.00012  -0.00011  -0.00024   2.10048
   R33        2.89483  -0.00001  -0.00024   0.00001  -0.00024   2.89459
   R34        2.92505  -0.00019   0.00037  -0.00116  -0.00079   2.92426
   R35        2.88855  -0.00007  -0.00004  -0.00047  -0.00051   2.88804
   R36        2.08288  -0.00007   0.00005  -0.00018  -0.00013   2.08275
   R37        2.08400  -0.00015   0.00004  -0.00036  -0.00032   2.08368
   R38        2.86793  -0.00009   0.00031  -0.00001   0.00030   2.86823
   R39        2.87896  -0.00012   0.00005  -0.00031  -0.00026   2.87871
   R40        2.95157   0.00034  -0.00084   0.00158   0.00073   2.95231
   R41        2.94337   0.00014   0.00010   0.00000   0.00011   2.94347
   R42        2.91146   0.00026  -0.00007   0.00088   0.00081   2.91227
   R43        2.08221  -0.00012  -0.00006  -0.00029  -0.00035   2.08186
   R44        2.94375  -0.00015   0.00091  -0.00104  -0.00013   2.94362
   R45        2.92563  -0.00013   0.00050  -0.00061  -0.00012   2.92552
   R46        2.07193  -0.00008  -0.00002  -0.00027  -0.00029   2.07164
   R47        2.91095  -0.00009  -0.00028  -0.00007  -0.00035   2.91060
   R48        2.91597   0.00016   0.00044  -0.00048  -0.00004   2.91593
   R49        2.91945   0.00000  -0.00017   0.00019   0.00003   2.91948
   R50        2.08676  -0.00015  -0.00010  -0.00022  -0.00032   2.08644
   R51        2.93411   0.00004   0.00090  -0.00091  -0.00000   2.93411
   R52        2.07516  -0.00009  -0.00006  -0.00021  -0.00027   2.07489
   R53        2.07831  -0.00003   0.00012  -0.00005   0.00007   2.07838
   R54        2.90422  -0.00007   0.00024  -0.00044  -0.00020   2.90402
   R55        2.07831  -0.00004   0.00009  -0.00017  -0.00009   2.07822
   R56        2.08965  -0.00010  -0.00000  -0.00023  -0.00023   2.08941
   R57        2.07951  -0.00005  -0.00001  -0.00014  -0.00015   2.07936
   R58        2.92817  -0.00003   0.00033  -0.00056  -0.00022   2.92795
   R59        2.08249  -0.00005  -0.00004  -0.00008  -0.00013   2.08237
   R60        2.09341  -0.00019  -0.00016  -0.00044  -0.00060   2.09282
   R61        2.08874  -0.00006  -0.00012   0.00009  -0.00004   2.08871
   R62        2.08472  -0.00005  -0.00006  -0.00018  -0.00023   2.08449
   R63        2.09490  -0.00003  -0.00005  -0.00002  -0.00007   2.09483
   R64        2.08062  -0.00002  -0.00007  -0.00008  -0.00015   2.08047
   R65        2.08104  -0.00009   0.00011  -0.00026  -0.00015   2.08089
   R66        2.09015  -0.00015   0.00007  -0.00033  -0.00026   2.08989
   R67        2.09740  -0.00015   0.00006  -0.00033  -0.00028   2.09712
   R68        2.07969  -0.00010   0.00013  -0.00030  -0.00016   2.07953
   R69        2.08612  -0.00014   0.00009  -0.00028  -0.00018   2.08594
   R70        2.08777  -0.00015   0.00009  -0.00026  -0.00016   2.08761
   R71        2.08161  -0.00010   0.00011  -0.00030  -0.00019   2.08142
   R72        2.09634  -0.00018   0.00009  -0.00037  -0.00028   2.09606
   R73        2.09802  -0.00018   0.00007  -0.00037  -0.00031   2.09771
   R74        2.09630  -0.00016   0.00007  -0.00033  -0.00026   2.09604
   R75        2.09324  -0.00019   0.00003  -0.00046  -0.00043   2.09281
   R76        2.08037  -0.00010   0.00010  -0.00030  -0.00020   2.08017
   R77        2.08187  -0.00009   0.00008  -0.00019  -0.00011   2.08176
   R78        2.08715  -0.00010   0.00007  -0.00028  -0.00020   2.08694
   R79        2.08065  -0.00004   0.00010  -0.00014  -0.00004   2.08060
    A1        1.84497   0.00014  -0.00059   0.00067   0.00007   1.84505
    A2        1.84576   0.00036  -0.00183   0.00329   0.00147   1.84722
    A3        2.20603   0.00009  -0.00017   0.00030   0.00013   2.20616
    A4        2.01665   0.00001  -0.00003   0.00026   0.00023   2.01689
    A5        1.85054   0.00036  -0.00186   0.00298   0.00113   1.85167
    A6        2.04995   0.00005   0.00045  -0.00128  -0.00083   2.04912
    A7        1.99957   0.00004  -0.00043   0.00023  -0.00020   1.99937
    A8        1.99896   0.00003  -0.00015  -0.00008  -0.00024   1.99872
    A9        2.10554  -0.00021   0.00061  -0.00136  -0.00075   2.10479
   A10        2.04947   0.00008  -0.00015   0.00066   0.00051   2.04998
   A11        2.08753   0.00013   0.00012   0.00001   0.00013   2.08766
   A12        1.86926   0.00001   0.00019   0.00009   0.00028   1.86955
   A13        1.83633  -0.00010   0.00095  -0.00279  -0.00184   1.83450
   A14        1.84712   0.00004   0.00074  -0.00106  -0.00032   1.84679
   A15        1.93337   0.00014  -0.00075   0.00194   0.00118   1.93455
   A16        1.92710  -0.00002  -0.00050   0.00022  -0.00029   1.92681
   A17        2.03881  -0.00008  -0.00038   0.00117   0.00078   2.03959
   A18        1.96540  -0.00004   0.00081  -0.00013   0.00068   1.96608
   A19        1.94603   0.00018  -0.00058   0.00007  -0.00051   1.94551
   A20        1.83894  -0.00010  -0.00019  -0.00045  -0.00063   1.83831
   A21        1.80106  -0.00007   0.00007  -0.00043  -0.00036   1.80070
   A22        1.94852   0.00006  -0.00040   0.00056   0.00017   1.94868
   A23        1.96779  -0.00002   0.00030   0.00042   0.00072   1.96851
   A24        1.89239   0.00007  -0.00042   0.00101   0.00059   1.89298
   A25        1.86323  -0.00003   0.00018  -0.00099  -0.00081   1.86242
   A26        2.02372  -0.00009   0.00036  -0.00135  -0.00099   2.02273
   A27        1.85764  -0.00001   0.00032   0.00042   0.00074   1.85838
   A28        1.90563   0.00002  -0.00011   0.00051   0.00040   1.90603
   A29        1.91396   0.00004  -0.00032   0.00051   0.00019   1.91416
   A30        1.89541  -0.00002  -0.00048   0.00034  -0.00014   1.89526
   A31        1.97144   0.00005   0.00006   0.00044   0.00050   1.97194
   A32        2.06234  -0.00005   0.00064  -0.00125  -0.00060   2.06174
   A33        1.89642   0.00004  -0.00054   0.00110   0.00056   1.89698
   A34        1.88017   0.00000   0.00004  -0.00039  -0.00035   1.87982
   A35        1.74865  -0.00002   0.00024  -0.00012   0.00012   1.74877
   A36        2.07950   0.00009   0.00010   0.00045   0.00054   2.08003
   A37        2.06621  -0.00001   0.00005   0.00051   0.00055   2.06676
   A38        2.13562  -0.00007  -0.00008  -0.00046  -0.00056   2.13507
   A39        1.86062   0.00000   0.00054  -0.00016   0.00038   1.86100
   A40        1.94359  -0.00005  -0.00031   0.00012  -0.00019   1.94339
   A41        1.91555   0.00001  -0.00036   0.00027  -0.00009   1.91547
   A42        1.92055  -0.00002  -0.00032  -0.00042  -0.00074   1.91981
   A43        1.90294   0.00000   0.00055   0.00021   0.00076   1.90370
   A44        1.91942   0.00006  -0.00007  -0.00002  -0.00008   1.91933
   A45        1.89689   0.00015  -0.00020   0.00153   0.00133   1.89822
   A46        1.87417  -0.00001  -0.00060   0.00144   0.00084   1.87501
   A47        1.86958  -0.00006   0.00028  -0.00114  -0.00087   1.86871
   A48        1.96009  -0.00015  -0.00012  -0.00112  -0.00123   1.95885
   A49        1.89248  -0.00016   0.00052  -0.00209  -0.00157   1.89092
   A50        1.96734   0.00025   0.00011   0.00147   0.00157   1.96891
   A51        1.81319  -0.00013  -0.00067   0.00006  -0.00061   1.81258
   A52        1.85958   0.00006   0.00015   0.00020   0.00035   1.85993
   A53        1.91296   0.00016   0.00007   0.00161   0.00168   1.91464
   A54        1.96606  -0.00004   0.00081  -0.00147  -0.00065   1.96541
   A55        1.96714  -0.00000  -0.00005  -0.00046  -0.00051   1.96662
   A56        1.93711  -0.00004  -0.00033   0.00022  -0.00012   1.93699
   A57        1.80258   0.00004  -0.00026  -0.00005  -0.00030   1.80228
   A58        2.04826  -0.00021   0.00056  -0.00117  -0.00061   2.04765
   A59        2.10966   0.00014   0.00006   0.00012   0.00017   2.10984
   A60        1.85879   0.00003  -0.00067   0.00116   0.00049   1.85928
   A61        1.78520  -0.00007   0.00025  -0.00073  -0.00048   1.78472
   A62        1.82668   0.00007  -0.00012   0.00085   0.00072   1.82741
   A63        1.94896   0.00009   0.00021  -0.00134  -0.00113   1.94782
   A64        1.92651   0.00002   0.00003   0.00015   0.00017   1.92668
   A65        1.75439  -0.00023   0.00128  -0.00499  -0.00371   1.75068
   A66        1.95066  -0.00003  -0.00005   0.00137   0.00131   1.95197
   A67        1.92043   0.00002  -0.00036   0.00228   0.00191   1.92234
   A68        1.95444   0.00013  -0.00100   0.00196   0.00096   1.95541
   A69        1.86816   0.00003  -0.00031  -0.00013  -0.00044   1.86772
   A70        1.88156  -0.00003   0.00044  -0.00011   0.00033   1.88189
   A71        1.91991  -0.00004   0.00038  -0.00157  -0.00119   1.91871
   A72        1.94308  -0.00000  -0.00006  -0.00024  -0.00030   1.94277
   A73        1.89454  -0.00008  -0.00074   0.00135   0.00060   1.89514
   A74        1.95469   0.00013   0.00029   0.00063   0.00092   1.95561
   A75        1.97390   0.00012   0.00067  -0.00095  -0.00027   1.97363
   A76        1.88407   0.00003  -0.00069   0.00091   0.00021   1.88428
   A77        1.89220  -0.00018  -0.00002  -0.00049  -0.00051   1.89168
   A78        1.77338  -0.00014   0.00055  -0.00175  -0.00120   1.77218
   A79        2.02992   0.00003  -0.00024   0.00163   0.00139   2.03130
   A80        1.90152   0.00016  -0.00035   0.00068   0.00033   1.90185
   A81        1.97078  -0.00000  -0.00005  -0.00002  -0.00007   1.97071
   A82        1.92314  -0.00001   0.00006  -0.00069  -0.00063   1.92251
   A83        1.83851  -0.00007   0.00009  -0.00087  -0.00078   1.83773
   A84        1.85707  -0.00002   0.00040  -0.00018   0.00022   1.85729
   A85        1.94093   0.00007  -0.00052   0.00098   0.00047   1.94140
   A86        1.93499   0.00004  -0.00000   0.00081   0.00081   1.93580
   A87        1.94655  -0.00002   0.00000   0.00006   0.00006   1.94662
   A88        1.94029  -0.00001  -0.00071   0.00050  -0.00021   1.94008
   A89        1.92506   0.00005   0.00008   0.00009   0.00017   1.92522
   A90        1.90275   0.00002   0.00009   0.00027   0.00036   1.90311
   A91        1.87868  -0.00004   0.00026  -0.00075  -0.00049   1.87819
   A92        1.86777  -0.00001   0.00033  -0.00022   0.00011   1.86788
   A93        1.77027   0.00002  -0.00070   0.00126   0.00056   1.77083
   A94        1.94277  -0.00001  -0.00024  -0.00010  -0.00034   1.94243
   A95        1.95209   0.00001   0.00050  -0.00033   0.00017   1.95226
   A96        1.95513   0.00001  -0.00011   0.00079   0.00067   1.95580
   A97        1.94268  -0.00000  -0.00016  -0.00079  -0.00095   1.94173
   A98        1.89937  -0.00003   0.00062  -0.00070  -0.00008   1.89930
   A99        1.91203  -0.00005  -0.00024  -0.00010  -0.00034   1.91168
   A100       1.93547  -0.00004  -0.00005  -0.00042  -0.00048   1.93499
   A101       1.92514   0.00006  -0.00076   0.00169   0.00093   1.92607
   A102       1.90052   0.00013   0.00117  -0.00125  -0.00008   1.90044
   A103       1.90408  -0.00004  -0.00011   0.00004  -0.00007   1.90401
   A104       1.88606  -0.00006   0.00002   0.00002   0.00004   1.88610
   A105       1.85012  -0.00008   0.00026  -0.00025   0.00001   1.85013
   A106       1.96490  -0.00000  -0.00004   0.00003  -0.00000   1.96489
   A107       1.88553   0.00004  -0.00022   0.00033   0.00011   1.88564
   A108       1.96164   0.00012  -0.00002   0.00068   0.00065   1.96229
   A109       1.91706  -0.00006  -0.00009  -0.00083  -0.00091   1.91615
   A110       1.88325  -0.00003   0.00010  -0.00000   0.00009   1.88334
   A111       1.97776  -0.00006  -0.00043   0.00061   0.00019   1.97794
   A112       1.92342   0.00004  -0.00056   0.00086   0.00030   1.92373
   A113       1.87425   0.00016  -0.00098   0.00235   0.00137   1.87562
   A114       1.92314  -0.00000   0.00058  -0.00093  -0.00035   1.92279
   A115       1.88775  -0.00011   0.00079  -0.00182  -0.00103   1.88672
   A116       1.87363  -0.00002   0.00065  -0.00115  -0.00051   1.87312
   A117       1.87743  -0.00013  -0.00053  -0.00121  -0.00174   1.87568
   A118       1.93545   0.00008   0.00017   0.00143   0.00160   1.93704
   A119       1.90963   0.00001  -0.00034   0.00051   0.00017   1.90980
   A120       2.03810   0.00005   0.00003  -0.00006  -0.00002   2.03807
   A121       1.83812  -0.00004   0.00045  -0.00073  -0.00029   1.83784
   A122       1.86019   0.00003   0.00022   0.00003   0.00025   1.86044
   A123       1.93177   0.00003   0.00012  -0.00014  -0.00002   1.93174
   A124       1.72543  -0.00001  -0.00008   0.00019   0.00011   1.72555
   A125       1.95822   0.00001  -0.00091   0.00064  -0.00026   1.95795
   A126       2.05729  -0.00004   0.00016   0.00040   0.00056   2.05785
   A127       1.87918  -0.00005   0.00068  -0.00137  -0.00069   1.87848
   A128       1.91051   0.00006  -0.00014   0.00050   0.00036   1.91087
   A129       1.87367   0.00007  -0.00047   0.00029  -0.00018   1.87349
   A130       1.94966  -0.00010   0.00000  -0.00066  -0.00066   1.94900
   A131       1.94349  -0.00002  -0.00007  -0.00008  -0.00015   1.94334
   A132       1.89651   0.00003   0.00030   0.00041   0.00071   1.89722
   A133       1.89776  -0.00001   0.00004  -0.00001   0.00003   1.89779
   A134       1.90143   0.00003   0.00020   0.00008   0.00028   1.90171
   A135       1.86401   0.00004  -0.00035   0.00004  -0.00031   1.86371
   A136       1.96071  -0.00019   0.00026  -0.00099  -0.00073   1.95998
   A137       1.93985  -0.00004   0.00034  -0.00088  -0.00054   1.93931
   A138       1.90419   0.00009  -0.00016   0.00092   0.00076   1.90495
   A139       1.90250   0.00006  -0.00018   0.00077   0.00060   1.90310
   A140       1.89162   0.00005   0.00007   0.00022   0.00028   1.89190
   A141       1.87605   0.00004  -0.00041  -0.00002  -0.00044   1.87561
   A142       1.96601  -0.00003  -0.00008   0.00004  -0.00004   1.96596
   A143       1.94713  -0.00002  -0.00010  -0.00005  -0.00016   1.94698
   A144       1.88933  -0.00000   0.00022  -0.00001   0.00021   1.88954
   A145       1.89818   0.00001   0.00010   0.00013   0.00022   1.89840
   A146       1.88543   0.00000   0.00029  -0.00007   0.00022   1.88565
   A147       1.94329  -0.00000  -0.00026   0.00020  -0.00006   1.94323
   A148       1.96101  -0.00002   0.00013   0.00008   0.00022   1.96123
   A149       1.87268   0.00004  -0.00051  -0.00011  -0.00063   1.87206
   A150       1.89372   0.00000   0.00033  -0.00001   0.00032   1.89404
   A151       1.89805  -0.00001   0.00018  -0.00005   0.00013   1.89817
   A152       1.89358  -0.00001   0.00014  -0.00013   0.00001   1.89359
   A153       1.92381   0.00006  -0.00027   0.00039   0.00012   1.92393
   A154       1.91388  -0.00002   0.00014  -0.00020  -0.00006   1.91382
   A155       1.94452   0.00005  -0.00024   0.00062   0.00039   1.94490
   A156       1.89266  -0.00003   0.00016  -0.00032  -0.00016   1.89249
   A157       1.89403  -0.00006   0.00009  -0.00056  -0.00048   1.89355
   A158       1.89392  -0.00001   0.00014   0.00004   0.00018   1.89410
    D1        2.52047   0.00010  -0.00100   0.00478   0.00378   2.52425
    D2        0.39617   0.00021  -0.00039   0.00439   0.00401   0.40017
    D3       -1.72136  -0.00005  -0.00033   0.00250   0.00216  -1.71920
    D4        0.96045  -0.00002   0.00083  -0.00133  -0.00050   0.95994
    D5       -1.20359   0.00000   0.00080  -0.00122  -0.00041  -1.20401
    D6        3.04402  -0.00009   0.00089  -0.00165  -0.00075   3.04327
    D7       -2.91258   0.00007   0.00036   0.00491   0.00527  -2.90730
    D8        0.29294  -0.00013  -0.00100  -0.00356  -0.00456   0.28838
    D9        1.66581   0.00008   0.00064   0.00296   0.00359   1.66940
   D10       -0.51542   0.00004   0.00054   0.00205   0.00258  -0.51284
   D11       -2.58131   0.00001   0.00099   0.00235   0.00334  -2.57797
   D12       -2.55656  -0.00006  -0.00232  -0.01008  -0.01240  -2.56896
   D13        1.47860  -0.00008  -0.00209  -0.01012  -0.01221   1.46639
   D14       -0.56839  -0.00016  -0.00225  -0.01132  -0.01356  -0.58195
   D15        1.07151  -0.00010  -0.00051  -0.00722  -0.00772   1.06378
   D16       -1.05684  -0.00008  -0.00084  -0.00741  -0.00825  -1.06509
   D17       -3.13665  -0.00009  -0.00076  -0.00723  -0.00799   3.13854
   D18        3.11939   0.00010   0.00336   0.00171   0.00507   3.12446
   D19       -1.08407   0.00002   0.00403   0.00016   0.00419  -1.07988
   D20        1.01317   0.00009   0.00375   0.00142   0.00517   1.01835
   D21       -1.54444   0.00011   0.00321   0.00279   0.00600  -1.53845
   D22        0.40329   0.00002   0.00382   0.00072   0.00454   0.40783
   D23        2.46068   0.00012   0.00301   0.00176   0.00477   2.46545
   D24       -2.82603  -0.00005   0.00045  -0.00397  -0.00351  -2.82954
   D25        1.37006  -0.00008   0.00073  -0.00455  -0.00382   1.36624
   D26       -0.75286   0.00002   0.00022  -0.00350  -0.00328  -0.75614
   D27        2.73793  -0.00005  -0.00018   0.00110   0.00092   2.73885
   D28       -1.39388   0.00005  -0.00005   0.00179   0.00174  -1.39214
   D29        0.68385   0.00004  -0.00010   0.00202   0.00192   0.68578
   D30       -3.11777  -0.00001   0.00023   0.00000   0.00023  -3.11754
   D31        1.08570  -0.00001   0.00028   0.00001   0.00029   1.08599
   D32       -1.03828   0.00002   0.00003   0.00011   0.00015  -1.03814
   D33        0.97483  -0.00002  -0.00053   0.00191   0.00138   0.97621
   D34        3.07975   0.00006  -0.00151   0.00381   0.00230   3.08206
   D35       -1.17180   0.00003  -0.00066   0.00309   0.00243  -1.16938
   D36       -3.00341   0.00004   0.00248   0.00447   0.00695  -2.99647
   D37        1.20234   0.00002   0.00241   0.00417   0.00658   1.20892
   D38       -0.92802   0.00006   0.00219   0.00459   0.00679  -0.92123
   D39       -0.65185   0.00004   0.00180   0.00368   0.00547  -0.64638
   D40       -2.64701   0.00004   0.00154   0.00320   0.00474  -2.64226
   D41        1.49814   0.00006   0.00157   0.00420   0.00577   1.50391
   D42        2.79334   0.00001  -0.00030   0.00614   0.00584   2.79918
   D43        0.79818   0.00001  -0.00056   0.00567   0.00511   0.80329
   D44       -1.33985   0.00003  -0.00053   0.00667   0.00614  -1.33372
   D45       -0.35213  -0.00004  -0.00153   0.00177   0.00023  -0.35190
   D46        1.71885  -0.00005  -0.00248   0.00387   0.00138   1.72024
   D47       -2.37879   0.00004  -0.00204   0.00343   0.00139  -2.37739
   D48        2.47931  -0.00002   0.00057  -0.00065  -0.00008   2.47922
   D49       -1.73289  -0.00003  -0.00038   0.00145   0.00107  -1.73182
   D50        0.45265   0.00006   0.00007   0.00102   0.00108   0.45373
   D51        1.24507  -0.00012   0.00149  -0.00363  -0.00214   1.24293
   D52       -2.87038  -0.00005   0.00164  -0.00342  -0.00178  -2.87216
   D53       -0.68752   0.00010   0.00005   0.00182   0.00186  -0.68565
   D54       -1.59618  -0.00009  -0.00068  -0.00094  -0.00162  -1.59780
   D55        0.57156  -0.00002  -0.00053  -0.00073  -0.00126   0.57030
   D56        2.75442   0.00014  -0.00213   0.00451   0.00238   2.75681
   D57       -0.58089  -0.00006   0.00113   0.00046   0.00159  -0.57930
   D58       -2.58628  -0.00004   0.00096   0.00088   0.00184  -2.58444
   D59        1.48845   0.00005   0.00078   0.00219   0.00297   1.49142
   D60        1.43339  -0.00004   0.00151  -0.00002   0.00148   1.43487
   D61       -0.57200  -0.00001   0.00134   0.00040   0.00173  -0.57027
   D62       -2.78046   0.00008   0.00116   0.00170   0.00286  -2.77759
   D63       -2.62323  -0.00000  -0.00026   0.00310   0.00285  -2.62038
   D64        1.65457   0.00002  -0.00042   0.00352   0.00310   1.65767
   D65       -0.55389   0.00011  -0.00060   0.00483   0.00424  -0.54966
   D66        0.70982   0.00006   0.00083  -0.00025   0.00058   0.71040
   D67       -1.44360   0.00004   0.00071  -0.00053   0.00017  -1.44343
   D68        2.74275   0.00003   0.00066  -0.00041   0.00025   2.74300
   D69       -1.30733   0.00003   0.00045   0.00012   0.00056  -1.30676
   D70        2.82243   0.00001   0.00033  -0.00017   0.00016   2.82259
   D71        0.72560   0.00001   0.00028  -0.00004   0.00024   0.72584
   D72        2.74625  -0.00008   0.00232  -0.00384  -0.00152   2.74473
   D73        0.59282  -0.00010   0.00220  -0.00412  -0.00192   0.59089
   D74       -1.50402  -0.00010   0.00216  -0.00400  -0.00184  -1.50586
   D75        2.85517   0.00001   0.00151   0.00241   0.00392   2.85909
   D76        0.81683   0.00006   0.00222   0.00162   0.00384   0.82067
   D77       -1.45025   0.00002   0.00167   0.00150   0.00317  -1.44708
   D78       -1.41300   0.00001   0.00174   0.00183   0.00356  -1.40943
   D79        2.83184   0.00006   0.00245   0.00104   0.00348   2.83532
   D80        0.56477   0.00002   0.00190   0.00092   0.00281   0.56758
   D81        0.72727   0.00002   0.00165   0.00209   0.00374   0.73101
   D82       -1.31107   0.00007   0.00236   0.00130   0.00366  -1.30742
   D83        2.70504   0.00004   0.00181   0.00118   0.00299   2.70803
   D84        3.02621   0.00020  -0.00005  -0.00005  -0.00010   3.02610
   D85        0.84594   0.00009  -0.00030   0.00058   0.00028   0.84623
   D86       -1.31794  -0.00000   0.00097  -0.00493  -0.00396  -1.32190
   D87        0.92559   0.00005   0.00018   0.00021   0.00039   0.92598
   D88       -1.25467  -0.00006  -0.00007   0.00084   0.00077  -1.25390
   D89        2.86463  -0.00015   0.00120  -0.00467  -0.00347   2.86116
   D90       -1.19236   0.00009  -0.00001  -0.00032  -0.00034  -1.19270
   D91        2.91056  -0.00002  -0.00026   0.00031   0.00005   2.91061
   D92        0.74668  -0.00011   0.00101  -0.00520  -0.00420   0.74248
   D93        2.91059  -0.00004  -0.00072  -0.00027  -0.00099   2.90960
   D94       -1.27434   0.00006   0.00054  -0.00216  -0.00161  -1.27595
   D95        0.81441  -0.00000   0.00004  -0.00130  -0.00126   0.81315
   D96       -1.25878  -0.00005  -0.00001  -0.00066  -0.00066  -1.25944
   D97        0.83948   0.00006   0.00126  -0.00254  -0.00129   0.83819
   D98        2.92823  -0.00000   0.00075  -0.00169  -0.00094   2.92729
   D99        0.84607  -0.00003  -0.00029  -0.00003  -0.00032   0.84575
   D100       2.94433   0.00008   0.00098  -0.00192  -0.00094   2.94339
   D101      -1.25010   0.00002   0.00048  -0.00106  -0.00059  -1.25069
   D102       1.17605  -0.00015   0.00132  -0.00031   0.00101   1.17706
   D103      -2.91914  -0.00012   0.00112   0.00055   0.00167  -2.91747
   D104      -0.85950  -0.00009   0.00173   0.00003   0.00176  -0.85773
   D105      -0.96273  -0.00007   0.00067  -0.00018   0.00049  -0.96224
   D106       1.22526  -0.00004   0.00048   0.00067   0.00115   1.22641
   D107      -2.99828  -0.00001   0.00109   0.00016   0.00125  -2.99703
   D108      -2.98090  -0.00001   0.00066  -0.00028   0.00038  -2.98052
   D109      -0.79291   0.00002   0.00046   0.00058   0.00104  -0.79187
   D110       1.26674   0.00005   0.00107   0.00006   0.00113   1.26787
   D111      -1.02235  -0.00005   0.00320  -0.00261   0.00059  -1.02176
   D112      -3.10477  -0.00004   0.00309  -0.00233   0.00076  -3.10401
   D113       1.08141  -0.00005   0.00298  -0.00265   0.00033   1.08174
   D114       1.12069  -0.00001   0.00282  -0.00183   0.00098   1.12167
   D115      -0.96173   0.00000   0.00270  -0.00155   0.00115  -0.96058
   D116      -3.05873  -0.00001   0.00259  -0.00187   0.00072  -3.05801
   D117      -3.13340   0.00002   0.00296  -0.00075   0.00221  -3.13119
   D118       1.06737   0.00003   0.00284  -0.00047   0.00237   1.06974
   D119      -1.02963   0.00002   0.00273  -0.00079   0.00194  -1.02769
   D120       3.06920  -0.00003   0.00241  -0.00273  -0.00032   3.06887
   D121      -1.13170  -0.00001   0.00178  -0.00116   0.00062  -1.13108
   D122       0.99722  -0.00005   0.00276  -0.00237   0.00039   0.99762
   D123      -1.10965   0.00001   0.00147  -0.00126   0.00021  -1.10944
   D124       0.97264   0.00003   0.00083   0.00031   0.00115   0.97379
   D125       3.10157  -0.00001   0.00182  -0.00090   0.00092   3.10249
   D126       0.85873   0.00002   0.00144  -0.00138   0.00006   0.85879
   D127       2.94102   0.00003   0.00081   0.00019   0.00100   2.94202
   D128      -1.21324   0.00000   0.00179  -0.00102   0.00077  -1.21246
   D129      -0.89830  -0.00003  -0.00064   0.00195   0.00131  -0.89700
   D130      -3.06906   0.00000  -0.00084   0.00144   0.00060  -3.06846
   D131       1.20122  -0.00007  -0.00030   0.00054   0.00023   1.20145
   D132      -3.05258   0.00002  -0.00050   0.00275   0.00224  -3.05033
   D133       1.05985   0.00005  -0.00070   0.00223   0.00154   1.06139
   D134      -0.95306  -0.00002  -0.00016   0.00133   0.00117  -0.95189
   D135       1.24973  -0.00002  -0.00003   0.00172   0.00169   1.25142
   D136      -0.92103   0.00002  -0.00022   0.00121   0.00099  -0.92004
   D137      -2.93393  -0.00006   0.00031   0.00030   0.00062  -2.93332
   D138       1.56780   0.00010   0.00069   0.00228   0.00297   1.57077
   D139      -0.52428   0.00010   0.00069   0.00269   0.00339  -0.52089
   D140      -2.66023  -0.00000  -0.00017   0.00296   0.00279  -2.65744
   D141      -1.50769  -0.00011  -0.00073  -0.00652  -0.00724  -1.51493
   D142       2.68341  -0.00010  -0.00072  -0.00610  -0.00682   2.67660
   D143       0.54747  -0.00021  -0.00158  -0.00583  -0.00742   0.54005
   D144       1.17298   0.00003  -0.00090   0.00044  -0.00046   1.17252
   D145      -0.95461   0.00002  -0.00051  -0.00030  -0.00081  -0.95543
   D146      -3.02359   0.00001  -0.00052  -0.00040  -0.00092  -3.02451
   D147      -3.05093  -0.00001  -0.00062   0.00004  -0.00058  -3.05151
   D148       1.10466  -0.00002  -0.00024  -0.00070  -0.00093   1.10373
   D149      -0.96431  -0.00003  -0.00024  -0.00080  -0.00104  -0.96535
   D150      -0.95437   0.00001  -0.00018   0.00002  -0.00016  -0.95453
   D151      -3.08196   0.00001   0.00020  -0.00072  -0.00052  -3.08248
   D152       1.13225  -0.00001   0.00020  -0.00082  -0.00062   1.13163
   D153       0.84114  -0.00007  -0.00031  -0.00152  -0.00183   0.83931
   D154      -1.31741   0.00001   0.00025  -0.00104  -0.00079  -1.31820
   D155       2.91816   0.00000  -0.00050  -0.00009  -0.00059   2.91757
   D156      -1.19090  -0.00007  -0.00107  -0.00160  -0.00267  -1.19358
   D157       2.93373  -0.00000  -0.00052  -0.00112  -0.00163   2.93209
   D158       0.88611  -0.00000  -0.00126  -0.00017  -0.00144   0.88468
   D159       2.98508  -0.00008  -0.00099  -0.00120  -0.00218   2.98290
   D160       0.82653  -0.00001  -0.00043  -0.00071  -0.00114   0.82538
   D161      -1.22109  -0.00001  -0.00117   0.00023  -0.00095  -1.22203
   D162      -0.84842   0.00027   0.00087   0.00487   0.00574  -0.84268
   D163       1.12874   0.00014   0.00057   0.00432   0.00488   1.13362
   D164      -2.93000   0.00007   0.00088   0.00269   0.00357  -2.92644
   D165      -2.93272   0.00019   0.00157   0.00272   0.00429  -2.92843
   D166      -0.95557   0.00005   0.00127   0.00217   0.00344  -0.95213
   D167       1.26887  -0.00002   0.00158   0.00054   0.00212   1.27099
   D168       1.20655   0.00033   0.00088   0.00523   0.00612   1.21266
   D169      -3.09948   0.00020   0.00058   0.00467   0.00526  -3.09422
   D170      -0.87504   0.00012   0.00089   0.00305   0.00394  -0.87110
   D171       1.22804   0.00003   0.00078  -0.00261  -0.00183   1.22622
   D172      -0.78682   0.00002   0.00099  -0.00227  -0.00128  -0.78810
   D173      -2.84843  -0.00009   0.00117  -0.00273  -0.00157  -2.85000
   D174      -3.01089   0.00008   0.00097  -0.00251  -0.00154  -3.01243
   D175       1.25744   0.00007   0.00117  -0.00216  -0.00099   1.25644
   D176      -0.80418  -0.00004   0.00135  -0.00263  -0.00128  -0.80546
   D177      -0.82962  -0.00006   0.00129  -0.00448  -0.00320  -0.83282
   D178      -2.84448  -0.00007   0.00149  -0.00414  -0.00265  -2.84713
   D179       1.37709  -0.00018   0.00167  -0.00461  -0.00294   1.37415
   D180       1.61209  -0.00011  -0.00116  -0.00265  -0.00382   1.60828
   D181      -2.70412  -0.00012  -0.00108  -0.00225  -0.00333  -2.70745
   D182      -0.53399  -0.00011  -0.00057  -0.00245  -0.00302  -0.53701
   D183      -0.39795  -0.00005  -0.00036  -0.00346  -0.00382  -0.40177
   D184       1.56902  -0.00006  -0.00027  -0.00306  -0.00333   1.56569
   D185      -2.54403  -0.00005   0.00024  -0.00327  -0.00302  -2.54706
   D186      -2.62181   0.00004  -0.00114  -0.00129  -0.00242  -2.62423
   D187      -0.65483   0.00003  -0.00105  -0.00089  -0.00194  -0.65677
   D188       1.51530   0.00004  -0.00054  -0.00109  -0.00163   1.51367
   D189      -0.38750  -0.00004   0.00110  -0.00053   0.00057  -0.38693
   D190       1.68634  -0.00008   0.00162  -0.00124   0.00038   1.68672
   D191      -2.50892  -0.00008   0.00170  -0.00115   0.00055  -2.50837
   D192      -2.39507   0.00001   0.00157  -0.00063   0.00095  -2.39413
   D193      -0.32123  -0.00003   0.00209  -0.00134   0.00075  -0.32048
   D194       1.76670  -0.00003   0.00217  -0.00125   0.00093   1.76762
   D195       2.00541   0.00004   0.00159  -0.00058   0.00101   2.00642
   D196      -2.20394   0.00001   0.00211  -0.00129   0.00082  -2.20312
   D197      -0.11601   0.00000   0.00219  -0.00120   0.00099  -0.11502
   D198       2.99007  -0.00007  -0.00073  -0.00021  -0.00094   2.98913
   D199       0.91084  -0.00008  -0.00090  -0.00036  -0.00125   0.90959
   D200      -1.24361  -0.00004  -0.00183   0.00078  -0.00105  -1.24467
   D201      -1.30632  -0.00000  -0.00083  -0.00076  -0.00159  -1.30791
   D202       2.89764  -0.00001  -0.00100  -0.00091  -0.00191   2.89573
   D203       0.74319   0.00003  -0.00193   0.00023  -0.00170   0.74148
   D204       0.63000   0.00003  -0.00151   0.00051  -0.00099   0.62901
   D205      -1.44922   0.00002  -0.00168   0.00037  -0.00131  -1.45053
   D206       2.67951   0.00006  -0.00261   0.00150  -0.00111   2.67840
   D207      -0.96497   0.00002   0.00019   0.00077   0.00096  -0.96401
   D208       1.18417   0.00001  -0.00065   0.00163   0.00098   1.18515
   D209      -3.07883  -0.00001  -0.00008   0.00111   0.00103  -3.07780
   D210       1.08721  -0.00000   0.00050   0.00042   0.00092   1.08813
   D211      -3.04683  -0.00001  -0.00033   0.00128   0.00094  -3.04589
   D212      -1.02665  -0.00003   0.00023   0.00076   0.00100  -1.02565
   D213      -3.03665   0.00010   0.00030   0.00199   0.00229  -3.03436
   D214      -0.88751   0.00009  -0.00053   0.00285   0.00232  -0.88519
   D215       1.13267   0.00007   0.00004   0.00233   0.00237   1.13504
   D216       1.03758   0.00000  -0.00029  -0.00062  -0.00090   1.03668
   D217      -1.08187   0.00000  -0.00080   0.00074  -0.00006  -1.08193
   D218      -3.13662   0.00003  -0.00143   0.00141  -0.00002  -3.13664
   D219      -1.00647  -0.00001  -0.00014  -0.00025  -0.00039  -1.00687
   D220      -3.12593  -0.00001  -0.00066   0.00111   0.00045  -3.12547
   D221       1.10252   0.00001  -0.00129   0.00178   0.00049   1.10301
   D222      -3.13123   0.00001   0.00066  -0.00226  -0.00160  -3.13283
   D223       1.03251   0.00001   0.00014  -0.00090  -0.00075   1.03175
   D224      -1.02224   0.00003  -0.00049  -0.00023  -0.00072  -1.02295
   D225      -1.11153   0.00001   0.00066  -0.00063   0.00003  -1.11150
   D226       1.05266   0.00002   0.00006   0.00024   0.00030   1.05296
   D227       3.09583  -0.00007   0.00161  -0.00271  -0.00110   3.09473
   D228       0.92720  -0.00002   0.00007  -0.00089  -0.00082   0.92638
   D229       3.09139  -0.00001  -0.00053  -0.00003  -0.00056   3.09084
   D230      -1.14862  -0.00010   0.00102  -0.00298  -0.00196  -1.15058
   D231       3.07956   0.00000  -0.00034   0.00017  -0.00017   3.07939
   D232      -1.03943   0.00001  -0.00094   0.00103   0.00009  -1.03934
   D233       1.00374  -0.00008   0.00061  -0.00192  -0.00131   1.00243
   D234       2.36536   0.00003  -0.00114   0.00257   0.00143   2.36678
   D235      -1.81274   0.00003  -0.00072   0.00137   0.00065  -1.81208
   D236       0.25338   0.00002  -0.00019   0.00074   0.00054   0.25392
   D237       0.11840   0.00000  -0.00187   0.00298   0.00112   0.11952
   D238       2.22350  -0.00000  -0.00144   0.00179   0.00035   2.22384
   D239      -1.99358  -0.00001  -0.00091   0.00115   0.00024  -1.99334
   D240      -1.87160   0.00005  -0.00218   0.00376   0.00158  -1.87002
   D241       0.23350   0.00005  -0.00175   0.00256   0.00081   0.23430
   D242       2.29961   0.00004  -0.00123   0.00192   0.00070   2.30031
   D243      -0.45416   0.00000  -0.00211   0.00161  -0.00051  -0.45466
   D244      -2.52761  -0.00000  -0.00138   0.00065  -0.00073  -2.52834
   D245       1.62455   0.00003  -0.00199   0.00157  -0.00043   1.62413
   D246      -2.59486   0.00001  -0.00182   0.00163  -0.00019  -2.59505
   D247       1.61487   0.00000  -0.00109   0.00067  -0.00042   1.61445
   D248      -0.51615   0.00003  -0.00170   0.00159  -0.00011  -0.51626
   D249       1.62589  -0.00003  -0.00199   0.00070  -0.00129   1.62460
   D250      -0.44756  -0.00004  -0.00125  -0.00026  -0.00152  -0.44908
   D251      -2.57858  -0.00001  -0.00186   0.00066  -0.00121  -2.57979
   D252      -1.75992   0.00004  -0.00286   0.00191  -0.00095  -1.76087
   D253       0.32790   0.00002  -0.00256   0.00209  -0.00047   0.32743
   D254       2.44421   0.00001  -0.00262   0.00148  -0.00114   2.44306
   D255       2.55670   0.00001  -0.00221   0.00104  -0.00117   2.55553
   D256      -1.63867  -0.00001  -0.00191   0.00122  -0.00069  -1.63936
   D257       0.47764  -0.00002  -0.00197   0.00061  -0.00136   0.47628
   D258       0.39372   0.00001  -0.00239   0.00107  -0.00132   0.39239
   D259       2.48154  -0.00000  -0.00210   0.00125  -0.00085   2.48069
   D260      -1.68534  -0.00002  -0.00215   0.00064  -0.00152  -1.68686
         Item               Value     Threshold  Converged?
 Maximum Force            0.000441     0.000450     YES
 RMS     Force            0.000093     0.000300     YES
 Maximum Displacement     0.050760     0.001800     NO 
 RMS     Displacement     0.006015     0.001200     NO 
 Predicted change in Energy=-2.231763D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C25H39NO9
 Framework group  C1[X(C25H39NO9)]
 Deg. of freedom   216
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -0.325690   -2.507880    1.463083
      2          1           0       -0.961523   -3.097633    1.018572
      3          8           0        5.270483   -1.109603   -0.823469
      4          1           0        5.366460   -0.924176    0.128355
      5          8           0        2.178012    0.646665    1.613093
      6          8           0        0.783317    3.395780   -0.160846
      7          8           0       -1.755289   -2.583315   -0.748724
      8          1           0       -0.985856   -2.749433   -1.322828
      9          8           0        0.903677   -2.517716   -1.214741
     10          8           0       -4.644299    0.292676    1.204397
     11          8           0       -3.869806   -0.493375   -1.903460
     12          8           0        4.185098   -0.229289    1.554402
     13          7           0       -0.067569   -0.194878    1.515988
     14          6           0       -2.803638   -1.066718    0.685734
     15          1           0       -3.613708   -1.585446    0.159695
     16          1           0       -2.688279   -1.555037    1.664119
     17          6           0        0.782634    1.016039   -0.410704
     18          6           0       -0.434603   -0.249973    2.926485
     19          1           0       -1.340570   -0.861431    3.026208
     20          1           0       -0.715531    0.777000    3.221994
     21          6           0       -2.808651    0.372764   -1.646515
     22          1           0       -2.677013    1.042023   -2.524157
     23          6           0        3.182285    0.089955    0.950243
     24          6           0        2.958142    2.464951   -0.649556
     25          1           0        3.190605    2.614786    0.417322
     26          1           0        3.325225    3.358609   -1.180996
     27          6           0       -0.242102   -1.362023    0.656669
     28          6           0       -1.556046   -1.285249   -0.185006
     29          6           0       -0.652314    1.061642   -1.009788
     30          1           0       -0.492551    1.478227   -2.017068
     31          6           0        0.781146    0.845068    1.108706
     32          1           0        0.515585    1.773923    1.626878
     33          6           0        3.058819   -0.059907   -0.565657
     34          6           0        1.032174   -1.515939   -0.225776
     35          1           0        1.773575   -1.862328    0.515420
     36          6           0       -1.691191    1.985840   -0.307645
     37          1           0       -1.430434    2.206727    0.735803
     38          1           0       -1.747726    2.954423   -0.825606
     39          6           0        3.637734    1.221712   -1.193827
     40          1           0        4.722265    1.251169   -1.013907
     41          1           0        3.492883    1.152996   -2.287811
     42          6           0       -3.029062    1.235422   -0.400122
     43          1           0       -3.879121    1.921163   -0.534003
     44          6           0        1.562198   -0.223587   -0.903762
     45          1           0        1.449451   -0.338682   -1.993861
     46          6           0       -3.277239    0.372153    0.862345
     47          1           0       -2.738937    0.842906    1.707990
     48          6           0        3.897067   -1.265568   -1.045771
     49          1           0        3.535949   -2.194917   -0.568716
     50          1           0        3.748070   -1.375275   -2.133204
     51          6           0        1.450237    2.358221   -0.837738
     52          1           0        1.260000    2.446216   -1.926280
     53          6           0       -1.428695   -0.242948   -1.313011
     54          1           0       -0.976844   -0.745642   -2.182032
     55          6           0       -3.735881   -1.243957   -3.077693
     56          1           0       -4.690833   -1.766413   -3.244018
     57          1           0       -2.930178   -1.996617   -2.991590
     58          1           0       -3.528915   -0.592629   -3.952037
     59          6           0        1.259700   -3.836162   -0.854662
     60          1           0        1.409870   -4.392085   -1.792405
     61          1           0        0.474424   -4.334501   -0.260147
     62          1           0        2.198864   -3.850031   -0.273137
     63          6           0       -5.137626    1.407067    1.887130
     64          1           0       -6.197241    1.212128    2.116016
     65          1           0       -5.077295    2.337295    1.286020
     66          1           0       -4.591977    1.576757    2.838819
     67          6           0        0.689888    4.606939   -0.854813
     68          1           0        0.127298    4.486407   -1.803093
     69          1           0        1.683511    5.037116   -1.087513
     70          1           0        0.146523    5.312839   -0.208147
     71          6           0        0.638797   -0.783000    3.875223
     72          1           0        0.933568   -1.803243    3.582331
     73          1           0        0.240983   -0.816514    4.904902
     74          1           0        1.535739   -0.144525    3.867378
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.1879017           0.1083992           0.0973802
 Standard basis: def2SVPP (5D, 7F)
 There are   603 symmetry adapted cartesian basis functions of A   symmetry.
 There are   568 symmetry adapted basis functions of A   symmetry.
   568 basis functions,  1031 primitive gaussians,   603 cartesian basis functions
   134 alpha electrons      134 beta electrons
       nuclear repulsion energy      4769.9425684991 Hartrees.
 NAtoms=   74 NActive=   74 NUniq=   74 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Nuclear repulsion after empirical dispersion term =     4769.8455898141 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : C-PCM.
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : On-the-fly selection.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   74.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Chloroform, Eps=   4.711300 Eps(inf)=   2.090627
 ------------------------------------------------------------------------------
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   41616 NPrTT=  166748 LenC2=   38218 LenP2D=  100329.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   568 RedAO= T EigKep=  3.04D-04  NBF=   568
 NBsUse=   568 1.00D-06 EigRej= -1.00D+00 NBFU=   568
 Initial guess from the checkpoint file:  "checkpoint.chk"
 B after Tr=    -0.000000   -0.000000    0.000000
         Rot=    1.000000    0.000777   -0.000249   -0.000013 Ang=   0.09 deg.
 ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor= 4639 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor= 4639 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Inv3:  Mode=1 IEnd=    42255027.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.55D-15 for   3744.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.44D-15 for   3744    942.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.55D-15 for   3744.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.00D-15 for   3611   1870.
 Error on total polarization charges =  0.00895
 SCF Done:  E(RwB97XD) =  -1706.07875125     A.U. after   10 cycles
            NFock= 10  Conv=0.59D-08     -V/T= 2.0094
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   41616 NPrTT=  166748 LenC2=   38218 LenP2D=  100329.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8           0.000089320    0.000031909    0.000235174
      2        1           0.000149846    0.000115290   -0.000045097
      3        8           0.000171259   -0.000117438   -0.000249861
      4        1           0.000045873    0.000113361    0.000055402
      5        8          -0.000409189   -0.000462435    0.000105324
      6        8          -0.000182881   -0.000305946   -0.000196141
      7        8          -0.000022824    0.000168634    0.000193556
      8        1          -0.000063609   -0.000344603   -0.000160924
      9        8           0.000064196    0.000036923   -0.000060724
     10        8          -0.000061846   -0.000068021    0.000159542
     11        8          -0.000087587   -0.000151950   -0.000014330
     12        8          -0.000097684   -0.000084250    0.000425462
     13        7           0.000216719    0.000013322   -0.000054798
     14        6          -0.000135647    0.000087802    0.000025411
     15        1          -0.000010102    0.000001265    0.000031230
     16        1           0.000001321   -0.000012619   -0.000046963
     17        6           0.000039914    0.000077648   -0.000101020
     18        6          -0.000022233   -0.000032762    0.000150818
     19        1          -0.000051532   -0.000060991    0.000017287
     20        1           0.000002194    0.000113030    0.000007323
     21        6           0.000011618    0.000046277   -0.000040596
     22        1           0.000031572   -0.000006378    0.000010016
     23        6           0.000121066    0.000662508   -0.000535243
     24        6          -0.000006885    0.000016006   -0.000096550
     25        1          -0.000018965   -0.000064658    0.000040531
     26        1          -0.000034858    0.000055391   -0.000018346
     27        6          -0.000052828   -0.000188081    0.000065021
     28        6           0.000168459    0.000028917    0.000087383
     29        6           0.000064480    0.000275333    0.000026148
     30        1           0.000047783    0.000041013   -0.000043081
     31        6          -0.000005830   -0.000111385    0.000015548
     32        1           0.000187412    0.000163173   -0.000082705
     33        6          -0.000045436   -0.000200472    0.000207135
     34        6          -0.000025714   -0.000073901    0.000057615
     35        1           0.000046909    0.000045265   -0.000012248
     36        6           0.000030239   -0.000038166   -0.000193374
     37        1          -0.000030432   -0.000052960   -0.000005952
     38        1          -0.000040807    0.000056253    0.000020904
     39        6           0.000067655   -0.000051153    0.000000485
     40        1          -0.000009885   -0.000010934   -0.000045699
     41        1          -0.000001121   -0.000032430    0.000039676
     42        6          -0.000085869   -0.000059207    0.000086911
     43        1          -0.000000493    0.000026588    0.000039116
     44        6          -0.000044470    0.000122439    0.000037954
     45        1          -0.000004281    0.000034100   -0.000014948
     46        6           0.000141702   -0.000035896   -0.000116984
     47        1          -0.000007277    0.000016877    0.000018413
     48        6          -0.000149283   -0.000108529    0.000106507
     49        1          -0.000020233   -0.000034778    0.000026237
     50        1          -0.000030479   -0.000024280   -0.000020274
     51        6           0.000073411    0.000142231    0.000242536
     52        1           0.000044331   -0.000000552   -0.000022237
     53        6           0.000077070   -0.000095097   -0.000014948
     54        1          -0.000122776    0.000044697   -0.000028558
     55        6           0.000066133    0.000079538    0.000054187
     56        1          -0.000037895   -0.000060942   -0.000026766
     57        1           0.000106337   -0.000000684    0.000007990
     58        1          -0.000014047    0.000061368   -0.000003731
     59        6          -0.000028863   -0.000041971   -0.000104754
     60        1          -0.000005035    0.000064522    0.000024865
     61        1          -0.000144300   -0.000143926   -0.000039472
     62        1           0.000034697    0.000027113   -0.000060248
     63        6          -0.000042617    0.000048590   -0.000156335
     64        1           0.000008981   -0.000034913    0.000074724
     65        1          -0.000046493    0.000091170   -0.000012928
     66        1           0.000049299   -0.000038960   -0.000051603
     67        6          -0.000081013    0.000144245    0.000066126
     68        1          -0.000073954   -0.000006477    0.000051205
     69        1           0.000050594    0.000059265    0.000004420
     70        1           0.000048364   -0.000070290   -0.000035345
     71        6           0.000113149    0.000029320    0.000023377
     72        1          -0.000002842    0.000020365   -0.000045491
     73        1          -0.000019908   -0.000011066   -0.000015789
     74        1           0.000008115    0.000077354   -0.000067496
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000662508 RMS     0.000117556

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000446954 RMS     0.000073933
 Search for a local minimum.
 Step number  12 out of a maximum of  444
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    6    7    8    9   10
                                                     11   12
 DE= -8.96D-06 DEPred=-2.23D-05 R= 4.01D-01
 Trust test= 4.01D-01 RLast= 4.83D-02 DXMaxT set to 1.11D+00
 ITU=  0  1  0  1  1  0  1  1  0  0  1  0
     Eigenvalues ---    0.00300   0.00425   0.00498   0.00571   0.00614
     Eigenvalues ---    0.00672   0.00701   0.00775   0.00850   0.01095
     Eigenvalues ---    0.01119   0.01194   0.01227   0.01257   0.01322
     Eigenvalues ---    0.01370   0.01387   0.01405   0.01417   0.01448
     Eigenvalues ---    0.01495   0.01561   0.01647   0.01766   0.01985
     Eigenvalues ---    0.02207   0.02392   0.02434   0.02728   0.03082
     Eigenvalues ---    0.03096   0.03330   0.03733   0.03744   0.03952
     Eigenvalues ---    0.03975   0.04064   0.04094   0.04113   0.04184
     Eigenvalues ---    0.04360   0.04488   0.04518   0.04695   0.04761
     Eigenvalues ---    0.04768   0.04839   0.04959   0.05031   0.05185
     Eigenvalues ---    0.05224   0.05302   0.05323   0.05378   0.05392
     Eigenvalues ---    0.05497   0.05587   0.05596   0.05624   0.05774
     Eigenvalues ---    0.05809   0.05832   0.05867   0.06114   0.06304
     Eigenvalues ---    0.06773   0.06972   0.07097   0.07114   0.07230
     Eigenvalues ---    0.07339   0.07406   0.07733   0.07789   0.07941
     Eigenvalues ---    0.08099   0.08273   0.08571   0.08701   0.08780
     Eigenvalues ---    0.08972   0.09006   0.09615   0.09917   0.09945
     Eigenvalues ---    0.09956   0.10002   0.10026   0.10154   0.10308
     Eigenvalues ---    0.10437   0.10454   0.10494   0.10503   0.10629
     Eigenvalues ---    0.10922   0.11194   0.11544   0.11777   0.12104
     Eigenvalues ---    0.12930   0.13202   0.13974   0.14300   0.14751
     Eigenvalues ---    0.15127   0.15320   0.15929   0.15961   0.15983
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16002   0.16007
     Eigenvalues ---    0.16019   0.16095   0.16341   0.16939   0.17701
     Eigenvalues ---    0.18000   0.18650   0.18933   0.19166   0.21048
     Eigenvalues ---    0.21921   0.22102   0.22400   0.22658   0.23959
     Eigenvalues ---    0.24201   0.24888   0.24960   0.25007   0.25162
     Eigenvalues ---    0.25243   0.25365   0.25732   0.25798   0.26103
     Eigenvalues ---    0.26190   0.26552   0.26795   0.27199   0.27776
     Eigenvalues ---    0.27980   0.28121   0.28200   0.28378   0.29070
     Eigenvalues ---    0.29175   0.29824   0.29851   0.30387   0.31191
     Eigenvalues ---    0.32653   0.34576   0.35760   0.37127   0.39223
     Eigenvalues ---    0.39952   0.40572   0.41084   0.41283   0.41775
     Eigenvalues ---    0.42131   0.42498   0.42686   0.43100   0.44033
     Eigenvalues ---    0.45489   0.51020   0.51292   0.51373   0.51383
     Eigenvalues ---    0.51385   0.51393   0.51404   0.51418   0.51747
     Eigenvalues ---    0.53200   0.53333   0.53364   0.53368   0.53374
     Eigenvalues ---    0.53377   0.53377   0.53388   0.53395   0.53456
     Eigenvalues ---    0.53566   0.53745   0.54253   0.55306   0.55426
     Eigenvalues ---    0.55432   0.55446   0.55456   0.55479   0.55483
     Eigenvalues ---    0.55507   0.55509   0.55516   0.55518   0.55545
     Eigenvalues ---    0.55568   0.55656   0.72419   0.97035   1.00933
     Eigenvalues ---    1.01025
 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:    12   11   10    9    8    7    6
 RFO step:  Lambda=-2.25527196D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    0.91292    0.41506   -0.15508   -0.19072    0.02880
                  RFO-DIIS coefs:   -0.00421   -0.00677
 Iteration  1 RMS(Cart)=  0.00260273 RMS(Int)=  0.00000555
 Iteration  2 RMS(Cart)=  0.00000673 RMS(Int)=  0.00000116
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000116
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.84157   0.00012   0.00009  -0.00022  -0.00013   1.84144
    R2        2.65255  -0.00004  -0.00012   0.00022   0.00010   2.65265
    R3        1.84145   0.00010   0.00013  -0.00025  -0.00012   1.84133
    R4        2.64563  -0.00026   0.00033  -0.00044  -0.00012   2.64551
    R5        2.50548  -0.00020   0.00005  -0.00015  -0.00010   2.50538
    R6        2.83144   0.00030  -0.00052   0.00087   0.00035   2.83179
    R7        2.65874  -0.00029   0.00039  -0.00087  -0.00048   2.65826
    R8        2.64374  -0.00010   0.00017  -0.00039  -0.00023   2.64352
    R9        1.84112   0.00034   0.00008  -0.00010  -0.00002   1.84110
   R10        2.70069  -0.00004   0.00026  -0.00021   0.00005   2.70074
   R11        2.67122   0.00024   0.00005   0.00019   0.00024   2.67146
   R12        2.66894   0.00014   0.00001   0.00004   0.00005   2.66899
   R13        2.66724  -0.00007   0.00013  -0.00028  -0.00016   2.66708
   R14        2.63978  -0.00012   0.00027  -0.00052  -0.00025   2.63953
   R15        2.63362  -0.00003   0.00012  -0.00023  -0.00011   2.63351
   R16        2.64571  -0.00008   0.00023  -0.00038  -0.00015   2.64556
   R17        2.29316   0.00023  -0.00003   0.00017   0.00014   2.29330
   R18        2.75618   0.00016  -0.00012   0.00018   0.00006   2.75625
   R19        2.75869  -0.00001  -0.00007  -0.00003  -0.00010   2.75859
   R20        2.65080   0.00005  -0.00011   0.00007  -0.00004   2.65076
   R21        2.07182  -0.00003  -0.00011   0.00009  -0.00002   2.07180
   R22        2.07784  -0.00002   0.00003   0.00002   0.00005   2.07789
   R23        2.90455  -0.00007   0.00029  -0.00049  -0.00020   2.90435
   R24        2.88196  -0.00005   0.00006  -0.00021  -0.00015   2.88181
   R25        2.93976   0.00014  -0.00037   0.00054   0.00017   2.93993
   R26        2.88939  -0.00002  -0.00015  -0.00008  -0.00023   2.88916
   R27        2.91992   0.00001   0.00010   0.00009   0.00018   2.92010
   R28        2.94549   0.00012  -0.00009   0.00027   0.00018   2.94567
   R29        2.07406  -0.00007  -0.00007   0.00001  -0.00006   2.07399
   R30        2.08806  -0.00000  -0.00008   0.00010   0.00002   2.08808
   R31        2.88851  -0.00009   0.00022  -0.00042  -0.00020   2.88830
   R32        2.10048   0.00002  -0.00017   0.00022   0.00005   2.10054
   R33        2.89459   0.00003  -0.00018   0.00018   0.00000   2.89459
   R34        2.92426   0.00003  -0.00023   0.00026   0.00003   2.92429
   R35        2.88804   0.00020  -0.00013   0.00037   0.00024   2.88828
   R36        2.08275  -0.00000  -0.00009   0.00013   0.00003   2.08278
   R37        2.08368  -0.00006  -0.00011   0.00005  -0.00006   2.08362
   R38        2.86823  -0.00011   0.00052  -0.00083  -0.00031   2.86792
   R39        2.87871  -0.00002  -0.00002  -0.00001  -0.00003   2.87868
   R40        2.95231  -0.00009  -0.00057   0.00058   0.00001   2.95232
   R41        2.94347   0.00020  -0.00092   0.00120   0.00028   2.94375
   R42        2.91227  -0.00015   0.00015  -0.00017  -0.00002   2.91225
   R43        2.08186  -0.00001  -0.00014   0.00012  -0.00002   2.08183
   R44        2.94362  -0.00012   0.00039  -0.00065  -0.00025   2.94336
   R45        2.92552  -0.00012  -0.00009  -0.00017  -0.00026   2.92525
   R46        2.07164   0.00004  -0.00012   0.00014   0.00002   2.07166
   R47        2.91060  -0.00001   0.00011  -0.00015  -0.00004   2.91056
   R48        2.91593   0.00019  -0.00047   0.00072   0.00025   2.91618
   R49        2.91948   0.00005   0.00008  -0.00003   0.00005   2.91953
   R50        2.08644  -0.00003  -0.00013   0.00012  -0.00001   2.08643
   R51        2.93411  -0.00006  -0.00010   0.00009  -0.00001   2.93410
   R52        2.07489  -0.00002  -0.00011   0.00009  -0.00002   2.07487
   R53        2.07838  -0.00006   0.00000   0.00002   0.00002   2.07840
   R54        2.90402  -0.00010   0.00036  -0.00051  -0.00015   2.90387
   R55        2.07822  -0.00001  -0.00004   0.00005   0.00001   2.07823
   R56        2.08941  -0.00001  -0.00012   0.00013   0.00001   2.08942
   R57        2.07936   0.00000  -0.00009   0.00011   0.00002   2.07937
   R58        2.92795  -0.00001   0.00001   0.00009   0.00010   2.92805
   R59        2.08237  -0.00001  -0.00008   0.00010   0.00002   2.08238
   R60        2.09282   0.00002  -0.00025   0.00024  -0.00001   2.09281
   R61        2.08871  -0.00004   0.00000  -0.00001  -0.00001   2.08869
   R62        2.08449   0.00002  -0.00016   0.00019   0.00004   2.08452
   R63        2.09483   0.00003  -0.00011   0.00020   0.00009   2.09493
   R64        2.08047   0.00005  -0.00011   0.00018   0.00006   2.08054
   R65        2.08089  -0.00003  -0.00006   0.00005  -0.00001   2.08088
   R66        2.08989  -0.00010  -0.00009   0.00002  -0.00007   2.08982
   R67        2.09712  -0.00006  -0.00011   0.00007  -0.00003   2.09709
   R68        2.07953  -0.00005  -0.00005   0.00002  -0.00003   2.07949
   R69        2.08594  -0.00016  -0.00003  -0.00009  -0.00012   2.08583
   R70        2.08761  -0.00006  -0.00002  -0.00001  -0.00003   2.08757
   R71        2.08142  -0.00004  -0.00007   0.00004  -0.00002   2.08140
   R72        2.09606  -0.00010  -0.00009   0.00003  -0.00006   2.09600
   R73        2.09771  -0.00008  -0.00011   0.00007  -0.00004   2.09767
   R74        2.09604  -0.00007  -0.00009   0.00006  -0.00004   2.09600
   R75        2.09281  -0.00007  -0.00015   0.00007  -0.00007   2.09274
   R76        2.08017  -0.00002  -0.00008   0.00006  -0.00001   2.08016
   R77        2.08176   0.00004  -0.00002   0.00007   0.00005   2.08182
   R78        2.08694  -0.00002  -0.00009   0.00008  -0.00000   2.08694
   R79        2.08060  -0.00010  -0.00005   0.00001  -0.00004   2.08056
    A1        1.84505   0.00001  -0.00064   0.00088   0.00024   1.84528
    A2        1.84722  -0.00016  -0.00015   0.00011  -0.00004   1.84718
    A3        2.20616   0.00011  -0.00020   0.00024   0.00004   2.20620
    A4        2.01689   0.00010   0.00002   0.00027   0.00029   2.01718
    A5        1.85167   0.00002  -0.00023   0.00071   0.00048   1.85214
    A6        2.04912   0.00045  -0.00082   0.00162   0.00080   2.04992
    A7        1.99937   0.00015  -0.00026   0.00055   0.00029   1.99966
    A8        1.99872   0.00016  -0.00024   0.00052   0.00029   1.99901
    A9        2.10479  -0.00016  -0.00057   0.00021  -0.00036   2.10443
   A10        2.04998   0.00024   0.00047   0.00009   0.00056   2.05053
   A11        2.08766  -0.00007   0.00004   0.00003   0.00007   2.08772
   A12        1.86955  -0.00001   0.00031  -0.00035  -0.00004   1.86951
   A13        1.83450   0.00002   0.00007  -0.00047  -0.00040   1.83410
   A14        1.84679  -0.00000   0.00053  -0.00072  -0.00019   1.84660
   A15        1.93455  -0.00000   0.00001   0.00039   0.00040   1.93495
   A16        1.92681   0.00004  -0.00038   0.00064   0.00026   1.92708
   A17        2.03959  -0.00004  -0.00041   0.00031  -0.00011   2.03949
   A18        1.96608  -0.00001  -0.00057   0.00038  -0.00019   1.96589
   A19        1.94551   0.00001  -0.00026   0.00060   0.00034   1.94585
   A20        1.83831   0.00004   0.00009   0.00022   0.00032   1.83862
   A21        1.80070   0.00004   0.00030  -0.00040  -0.00010   1.80059
   A22        1.94868  -0.00002   0.00016  -0.00069  -0.00054   1.94814
   A23        1.96851  -0.00006   0.00026  -0.00011   0.00015   1.96866
   A24        1.89298  -0.00008  -0.00037  -0.00002  -0.00039   1.89259
   A25        1.86242   0.00003  -0.00003   0.00059   0.00056   1.86298
   A26        2.02273   0.00015  -0.00016   0.00030   0.00013   2.02287
   A27        1.85838   0.00001   0.00038  -0.00046  -0.00008   1.85830
   A28        1.90603  -0.00010  -0.00021  -0.00032  -0.00054   1.90550
   A29        1.91416  -0.00002   0.00045  -0.00014   0.00031   1.91447
   A30        1.89526  -0.00003   0.00006  -0.00022  -0.00016   1.89511
   A31        1.97194  -0.00001  -0.00004   0.00018   0.00015   1.97209
   A32        2.06174   0.00007  -0.00019   0.00049   0.00030   2.06204
   A33        1.89698   0.00001   0.00020  -0.00034  -0.00014   1.89684
   A34        1.87982   0.00003  -0.00008   0.00007  -0.00001   1.87981
   A35        1.74877  -0.00005   0.00008  -0.00024  -0.00017   1.74860
   A36        2.08003  -0.00019  -0.00018  -0.00006  -0.00025   2.07978
   A37        2.06676  -0.00005   0.00011  -0.00052  -0.00042   2.06634
   A38        2.13507   0.00022  -0.00010   0.00029   0.00018   2.13524
   A39        1.86100  -0.00002   0.00030  -0.00049  -0.00019   1.86081
   A40        1.94339   0.00001  -0.00025   0.00039   0.00014   1.94354
   A41        1.91547   0.00003  -0.00038   0.00069   0.00032   1.91578
   A42        1.91981  -0.00004  -0.00009  -0.00028  -0.00038   1.91943
   A43        1.90370   0.00000   0.00037  -0.00033   0.00004   1.90374
   A44        1.91933   0.00001   0.00007  -0.00001   0.00006   1.91940
   A45        1.89822  -0.00010  -0.00023  -0.00032  -0.00054   1.89767
   A46        1.87501  -0.00010   0.00026  -0.00060  -0.00034   1.87467
   A47        1.86871   0.00014   0.00011   0.00053   0.00064   1.86935
   A48        1.95885   0.00002   0.00076  -0.00067   0.00009   1.95894
   A49        1.89092   0.00006   0.00025  -0.00007   0.00018   1.89110
   A50        1.96891  -0.00002  -0.00116   0.00113  -0.00003   1.96889
   A51        1.81258   0.00005   0.00153  -0.00153   0.00000   1.81258
   A52        1.85993  -0.00000  -0.00081   0.00066  -0.00015   1.85978
   A53        1.91464  -0.00007  -0.00038   0.00036  -0.00003   1.91462
   A54        1.96541  -0.00011  -0.00023   0.00000  -0.00022   1.96518
   A55        1.96662   0.00007  -0.00015   0.00044   0.00029   1.96692
   A56        1.93699   0.00006   0.00007   0.00001   0.00007   1.93707
   A57        1.80228   0.00002  -0.00006   0.00023   0.00017   1.80245
   A58        2.04765  -0.00003  -0.00021   0.00006  -0.00015   2.04750
   A59        2.10984   0.00003  -0.00036   0.00066   0.00030   2.11014
   A60        1.85928   0.00000   0.00073  -0.00068   0.00005   1.85933
   A61        1.78472  -0.00005   0.00051  -0.00089  -0.00038   1.78434
   A62        1.82741   0.00003  -0.00030   0.00026  -0.00004   1.82736
   A63        1.94782   0.00013  -0.00036   0.00139   0.00103   1.94886
   A64        1.92668  -0.00009  -0.00005  -0.00023  -0.00028   1.92640
   A65        1.75068   0.00010  -0.00082   0.00101   0.00019   1.75087
   A66        1.95197  -0.00003  -0.00005  -0.00030  -0.00035   1.95163
   A67        1.92234  -0.00012   0.00122  -0.00188  -0.00066   1.92168
   A68        1.95541   0.00002  -0.00000   0.00015   0.00014   1.95555
   A69        1.86772   0.00004   0.00038   0.00010   0.00048   1.86820
   A70        1.88189  -0.00005  -0.00018  -0.00021  -0.00039   1.88150
   A71        1.91871   0.00008  -0.00034   0.00061   0.00028   1.91899
   A72        1.94277   0.00001  -0.00012  -0.00001  -0.00013   1.94264
   A73        1.89514  -0.00011   0.00069  -0.00127  -0.00058   1.89456
   A74        1.95561   0.00003  -0.00041   0.00079   0.00037   1.95598
   A75        1.97363   0.00015  -0.00099   0.00123   0.00023   1.97386
   A76        1.88428   0.00002   0.00046   0.00000   0.00046   1.88475
   A77        1.89168  -0.00012   0.00011  -0.00071  -0.00059   1.89109
   A78        1.77218   0.00001   0.00040  -0.00047  -0.00007   1.77211
   A79        2.03130  -0.00006   0.00008  -0.00037  -0.00029   2.03101
   A80        1.90185   0.00001   0.00003   0.00036   0.00039   1.90224
   A81        1.97071  -0.00006   0.00003  -0.00021  -0.00018   1.97053
   A82        1.92251   0.00003  -0.00039   0.00029  -0.00009   1.92242
   A83        1.83773   0.00002  -0.00003   0.00008   0.00005   1.83778
   A84        1.85729  -0.00001   0.00021  -0.00041  -0.00020   1.85709
   A85        1.94140   0.00003   0.00011   0.00019   0.00030   1.94170
   A86        1.93580  -0.00000   0.00007   0.00007   0.00014   1.93594
   A87        1.94662  -0.00000   0.00033  -0.00016   0.00017   1.94679
   A88        1.94008   0.00001  -0.00024   0.00034   0.00010   1.94018
   A89        1.92522  -0.00001  -0.00007  -0.00005  -0.00012   1.92510
   A90        1.90311  -0.00001  -0.00000   0.00001   0.00001   1.90312
   A91        1.87819   0.00003  -0.00016   0.00018   0.00002   1.87821
   A92        1.86788  -0.00002   0.00013  -0.00034  -0.00021   1.86767
   A93        1.77083  -0.00000   0.00017  -0.00027  -0.00010   1.77073
   A94        1.94243  -0.00001  -0.00026   0.00033   0.00007   1.94250
   A95        1.95226   0.00002  -0.00029   0.00043   0.00013   1.95239
   A96        1.95580   0.00001   0.00021  -0.00016   0.00005   1.95585
   A97        1.94173  -0.00001   0.00004   0.00016   0.00020   1.94193
   A98        1.89930  -0.00000   0.00013  -0.00044  -0.00031   1.89898
   A99        1.91168  -0.00001  -0.00011   0.00028   0.00016   1.91185
   A100       1.93499  -0.00002   0.00010  -0.00008   0.00001   1.93501
   A101       1.92607   0.00000   0.00047  -0.00055  -0.00008   1.92599
   A102       1.90044   0.00009  -0.00096   0.00133   0.00037   1.90082
   A103       1.90401  -0.00004   0.00012  -0.00024  -0.00012   1.90389
   A104       1.88610  -0.00002   0.00036  -0.00072  -0.00036   1.88574
   A105       1.85013  -0.00005   0.00028  -0.00060  -0.00032   1.84982
   A106       1.96489   0.00007  -0.00008   0.00029   0.00021   1.96510
   A107       1.88564   0.00000   0.00001   0.00005   0.00007   1.88571
   A108       1.96229  -0.00000  -0.00020   0.00041   0.00021   1.96250
   A109       1.91615  -0.00002  -0.00025   0.00010  -0.00015   1.91600
   A110       1.88334  -0.00001   0.00023  -0.00026  -0.00003   1.88332
   A111       1.97794   0.00001   0.00030  -0.00033  -0.00003   1.97791
   A112       1.92373  -0.00000   0.00047  -0.00051  -0.00004   1.92369
   A113       1.87562  -0.00005  -0.00015   0.00022   0.00007   1.87569
   A114       1.92279   0.00002  -0.00002   0.00007   0.00005   1.92285
   A115       1.88672   0.00003  -0.00048   0.00046  -0.00003   1.88669
   A116       1.87312  -0.00000  -0.00017   0.00014  -0.00003   1.87309
   A117       1.87568   0.00004  -0.00057   0.00041  -0.00016   1.87552
   A118       1.93704  -0.00006   0.00054  -0.00036   0.00017   1.93722
   A119       1.90980  -0.00000   0.00024  -0.00038  -0.00015   1.90965
   A120       2.03807   0.00006  -0.00032   0.00037   0.00005   2.03812
   A121       1.83784  -0.00001  -0.00002   0.00004   0.00002   1.83786
   A122       1.86044  -0.00003   0.00016  -0.00012   0.00005   1.86049
   A123       1.93174   0.00001  -0.00022   0.00060   0.00038   1.93212
   A124       1.72555   0.00001   0.00001  -0.00015  -0.00014   1.72541
   A125       1.95795   0.00004  -0.00031   0.00080   0.00049   1.95844
   A126       2.05785  -0.00006   0.00048  -0.00087  -0.00040   2.05745
   A127       1.87848  -0.00002   0.00011  -0.00052  -0.00040   1.87808
   A128       1.91087   0.00002  -0.00012   0.00028   0.00016   1.91103
   A129       1.87349   0.00010  -0.00047   0.00085   0.00037   1.87386
   A130       1.94900   0.00000  -0.00004  -0.00010  -0.00014   1.94886
   A131       1.94334  -0.00001  -0.00001  -0.00004  -0.00006   1.94329
   A132       1.89722  -0.00005   0.00029  -0.00028   0.00000   1.89722
   A133       1.89779  -0.00004   0.00008  -0.00021  -0.00013   1.89766
   A134       1.90171  -0.00001   0.00017  -0.00022  -0.00004   1.90167
   A135       1.86371   0.00002  -0.00048   0.00059   0.00010   1.86381
   A136       1.95998   0.00017   0.00016   0.00009   0.00025   1.96023
   A137       1.93931   0.00002  -0.00028   0.00034   0.00005   1.93937
   A138       1.90495  -0.00010   0.00021  -0.00038  -0.00017   1.90478
   A139       1.90310  -0.00004   0.00019  -0.00025  -0.00006   1.90304
   A140       1.89190  -0.00008   0.00021  -0.00040  -0.00019   1.89171
   A141       1.87561   0.00011  -0.00054   0.00092   0.00037   1.87599
   A142       1.96596  -0.00001   0.00008  -0.00012  -0.00004   1.96593
   A143       1.94698  -0.00000  -0.00003   0.00001  -0.00002   1.94695
   A144       1.88954  -0.00004   0.00016  -0.00027  -0.00011   1.88943
   A145       1.89840  -0.00003   0.00010  -0.00014  -0.00004   1.89837
   A146       1.88565  -0.00003   0.00024  -0.00040  -0.00016   1.88549
   A147       1.94323  -0.00003   0.00005  -0.00018  -0.00013   1.94309
   A148       1.96123   0.00000   0.00017  -0.00011   0.00006   1.96129
   A149       1.87206   0.00013  -0.00066   0.00105   0.00039   1.87245
   A150       1.89404  -0.00003   0.00026  -0.00038  -0.00013   1.89391
   A151       1.89817  -0.00004   0.00011  -0.00020  -0.00009   1.89808
   A152       1.89359  -0.00004   0.00007  -0.00017  -0.00010   1.89349
   A153       1.92393  -0.00004  -0.00009  -0.00004  -0.00013   1.92380
   A154       1.91382   0.00002  -0.00007   0.00014   0.00007   1.91389
   A155       1.94490   0.00005   0.00012   0.00015   0.00027   1.94517
   A156       1.89249  -0.00001   0.00003  -0.00018  -0.00015   1.89234
   A157       1.89355   0.00000  -0.00010   0.00001  -0.00009   1.89347
   A158       1.89410  -0.00002   0.00012  -0.00010   0.00002   1.89411
    D1        2.52425  -0.00016  -0.00051  -0.00154  -0.00205   2.52221
    D2        0.40017  -0.00006  -0.00144  -0.00019  -0.00164   0.39854
    D3       -1.71920  -0.00006  -0.00028  -0.00150  -0.00177  -1.72097
    D4        0.95994   0.00001  -0.00005   0.00027   0.00022   0.96016
    D5       -1.20401  -0.00002  -0.00060   0.00081   0.00020  -1.20380
    D6        3.04327   0.00002  -0.00057   0.00079   0.00022   3.04349
    D7       -2.90730  -0.00014  -0.00198  -0.00394  -0.00592  -2.91322
    D8        0.28838   0.00010   0.00130   0.00200   0.00331   0.29169
    D9        1.66940  -0.00005  -0.00094  -0.00136  -0.00230   1.66710
   D10       -0.51284  -0.00004  -0.00057  -0.00182  -0.00240  -0.51524
   D11       -2.57797  -0.00007  -0.00012  -0.00243  -0.00255  -2.58051
   D12       -2.56896  -0.00006  -0.00218  -0.00345  -0.00563  -2.57459
   D13        1.46639  -0.00012  -0.00173  -0.00397  -0.00570   1.46070
   D14       -0.58195  -0.00005  -0.00239  -0.00338  -0.00576  -0.58772
   D15        1.06378  -0.00010  -0.00123  -0.00278  -0.00402   1.05977
   D16       -1.06509  -0.00005  -0.00172  -0.00208  -0.00380  -1.06889
   D17        3.13854  -0.00009  -0.00148  -0.00248  -0.00396   3.13458
   D18        3.12446  -0.00005   0.00043  -0.00310  -0.00267   3.12179
   D19       -1.07988  -0.00016   0.00054  -0.00353  -0.00299  -1.08287
   D20        1.01835  -0.00012  -0.00006  -0.00294  -0.00300   1.01534
   D21       -1.53845  -0.00019   0.00030  -0.00360  -0.00329  -1.54174
   D22        0.40783  -0.00009   0.00054  -0.00353  -0.00298   0.40484
   D23        2.46545  -0.00014   0.00090  -0.00348  -0.00259   2.46286
   D24       -2.82954   0.00001  -0.00047  -0.00001  -0.00048  -2.83002
   D25        1.36624   0.00002  -0.00052   0.00003  -0.00049   1.36576
   D26       -0.75614  -0.00001  -0.00069   0.00023  -0.00046  -0.75659
   D27        2.73885  -0.00003   0.00042  -0.00065  -0.00023   2.73863
   D28       -1.39214  -0.00002   0.00031  -0.00036  -0.00005  -1.39219
   D29        0.68578   0.00002   0.00056  -0.00048   0.00008   0.68586
   D30       -3.11754  -0.00001   0.00015  -0.00011   0.00004  -3.11750
   D31        1.08599  -0.00002   0.00025  -0.00030  -0.00004   1.08595
   D32       -1.03814   0.00003  -0.00009   0.00030   0.00022  -1.03792
   D33        0.97621  -0.00001  -0.00018  -0.00039  -0.00057   0.97565
   D34        3.08206  -0.00004   0.00009  -0.00085  -0.00076   3.08130
   D35       -1.16938  -0.00007   0.00002  -0.00066  -0.00064  -1.17002
   D36       -2.99647   0.00000   0.00164   0.00047   0.00211  -2.99435
   D37        1.20892  -0.00001   0.00161   0.00034   0.00195   1.21088
   D38       -0.92123   0.00001   0.00143   0.00072   0.00215  -0.91908
   D39       -0.64638  -0.00002  -0.00056  -0.00023  -0.00079  -0.64716
   D40       -2.64226  -0.00001  -0.00080   0.00002  -0.00079  -2.64305
   D41        1.50391  -0.00011  -0.00126  -0.00045  -0.00171   1.50220
   D42        2.79918  -0.00003  -0.00033  -0.00142  -0.00175   2.79743
   D43        0.80329  -0.00002  -0.00057  -0.00118  -0.00175   0.80154
   D44       -1.33372  -0.00012  -0.00102  -0.00165  -0.00268  -1.33639
   D45       -0.35190   0.00006  -0.00040  -0.00034  -0.00074  -0.35264
   D46        1.72024  -0.00012   0.00023  -0.00169  -0.00146   1.71878
   D47       -2.37739  -0.00009  -0.00054  -0.00076  -0.00130  -2.37870
   D48        2.47922   0.00012  -0.00057   0.00090   0.00033   2.47955
   D49       -1.73182  -0.00006   0.00007  -0.00046  -0.00039  -1.73221
   D50        0.45373  -0.00002  -0.00071   0.00048  -0.00023   0.45350
   D51        1.24293   0.00008   0.00067   0.00047   0.00113   1.24406
   D52       -2.87216   0.00003   0.00029   0.00099   0.00128  -2.87087
   D53       -0.68565  -0.00005   0.00116  -0.00044   0.00072  -0.68493
   D54       -1.59780   0.00009   0.00101  -0.00075   0.00026  -1.59754
   D55        0.57030   0.00004   0.00064  -0.00023   0.00041   0.57071
   D56        2.75681  -0.00004   0.00150  -0.00166  -0.00016   2.75665
   D57       -0.57930  -0.00000  -0.00164   0.00111  -0.00053  -0.57983
   D58       -2.58444   0.00002  -0.00146   0.00121  -0.00025  -2.58469
   D59        1.49142  -0.00003  -0.00124   0.00083  -0.00041   1.49101
   D60        1.43487  -0.00001  -0.00123   0.00063  -0.00060   1.43427
   D61       -0.57027   0.00001  -0.00105   0.00073  -0.00032  -0.57058
   D62       -2.77759  -0.00004  -0.00083   0.00035  -0.00048  -2.77807
   D63       -2.62038   0.00001  -0.00212   0.00217   0.00005  -2.62033
   D64        1.65767   0.00004  -0.00194   0.00227   0.00033   1.65800
   D65       -0.54966  -0.00001  -0.00172   0.00189   0.00017  -0.54949
   D66        0.71040   0.00003   0.00096  -0.00108  -0.00011   0.71029
   D67       -1.44343  -0.00002   0.00100  -0.00128  -0.00028  -1.44372
   D68        2.74300  -0.00000   0.00101  -0.00129  -0.00028   2.74272
   D69       -1.30676   0.00003   0.00049  -0.00059  -0.00009  -1.30686
   D70        2.82259  -0.00002   0.00053  -0.00079  -0.00026   2.82232
   D71        0.72584  -0.00000   0.00054  -0.00080  -0.00026   0.72558
   D72        2.74473   0.00003   0.00119  -0.00200  -0.00081   2.74392
   D73        0.59089  -0.00002   0.00122  -0.00220  -0.00098   0.58991
   D74       -1.50586  -0.00000   0.00123  -0.00221  -0.00098  -1.50683
   D75        2.85909  -0.00002  -0.00146   0.00098  -0.00048   2.85861
   D76        0.82067  -0.00002  -0.00222   0.00163  -0.00058   0.82008
   D77       -1.44708  -0.00005  -0.00104   0.00036  -0.00068  -1.44776
   D78       -1.40943   0.00003  -0.00161   0.00110  -0.00051  -1.40994
   D79        2.83532   0.00003  -0.00237   0.00176  -0.00061   2.83471
   D80        0.56758  -0.00001  -0.00119   0.00048  -0.00071   0.56688
   D81        0.73101  -0.00001  -0.00138   0.00146   0.00008   0.73109
   D82       -1.30742  -0.00001  -0.00214   0.00212  -0.00002  -1.30744
   D83        2.70803  -0.00005  -0.00097   0.00085  -0.00012   2.70791
   D84        3.02610   0.00001  -0.00053   0.00117   0.00064   3.02674
   D85        0.84623  -0.00008   0.00001  -0.00026  -0.00024   0.84599
   D86       -1.32190   0.00008  -0.00155   0.00234   0.00079  -1.32111
   D87        0.92598  -0.00002  -0.00011   0.00050   0.00039   0.92637
   D88       -1.25390  -0.00010   0.00043  -0.00092  -0.00049  -1.25439
   D89        2.86116   0.00006  -0.00113   0.00167   0.00054   2.86170
   D90       -1.19270   0.00004  -0.00068   0.00123   0.00055  -1.19215
   D91        2.91061  -0.00005  -0.00014  -0.00019  -0.00033   2.91028
   D92        0.74248   0.00011  -0.00170   0.00240   0.00070   0.74319
   D93        2.90960  -0.00006   0.00082  -0.00071   0.00011   2.90971
   D94       -1.27595   0.00004  -0.00038   0.00107   0.00069  -1.27526
   D95        0.81315   0.00000   0.00044  -0.00024   0.00020   0.81335
   D96       -1.25944  -0.00005   0.00020  -0.00020  -0.00000  -1.25945
   D97        0.83819   0.00005  -0.00100   0.00158   0.00058   0.83877
   D98        2.92729   0.00001  -0.00018   0.00027   0.00009   2.92738
   D99        0.84575  -0.00008   0.00071  -0.00134  -0.00063   0.84512
   D100       2.94339   0.00002  -0.00049   0.00044  -0.00005   2.94334
   D101      -1.25069  -0.00002   0.00033  -0.00087  -0.00054  -1.25123
   D102       1.17706   0.00003  -0.00026   0.00009  -0.00017   1.17689
   D103      -2.91747   0.00003  -0.00026   0.00022  -0.00004  -2.91751
   D104      -0.85773   0.00002  -0.00026   0.00032   0.00006  -0.85767
   D105      -0.96224   0.00003   0.00028  -0.00011   0.00017  -0.96207
   D106       1.22641   0.00003   0.00028   0.00002   0.00030   1.22671
   D107      -2.99703   0.00002   0.00028   0.00012   0.00040  -2.99663
   D108      -2.98052   0.00003  -0.00037   0.00092   0.00055  -2.97997
   D109      -0.79187   0.00003  -0.00037   0.00105   0.00068  -0.79119
   D110       1.26787   0.00002  -0.00036   0.00115   0.00078   1.26865
   D111      -1.02176   0.00006   0.00145  -0.00061   0.00084  -1.02092
   D112      -3.10401   0.00008   0.00152  -0.00045   0.00107  -3.10295
   D113       1.08174   0.00006   0.00133  -0.00051   0.00082   1.08256
   D114       1.12167  -0.00002   0.00066  -0.00067  -0.00001   1.12166
   D115      -0.96058   0.00000   0.00073  -0.00051   0.00022  -0.96037
   D116      -3.05801  -0.00001   0.00055  -0.00058  -0.00003  -3.05804
   D117      -3.13119  -0.00008   0.00125  -0.00148  -0.00023  -3.13142
   D118       1.06974  -0.00006   0.00132  -0.00133  -0.00001   1.06974
   D119      -1.02769  -0.00007   0.00114  -0.00139  -0.00025  -1.02794
   D120       3.06887   0.00003  -0.00077   0.00125   0.00048   3.06935
   D121      -1.13108   0.00004  -0.00055   0.00105   0.00050  -1.13058
   D122       0.99762   0.00005  -0.00078   0.00102   0.00025   0.99786
   D123      -1.10944  -0.00001  -0.00058   0.00086   0.00028  -1.10917
   D124       0.97379  -0.00000  -0.00036   0.00066   0.00030   0.97409
   D125       3.10249  -0.00000  -0.00059   0.00063   0.00005   3.10253
   D126       0.85879  -0.00000  -0.00057   0.00071   0.00014   0.85893
   D127       2.94202   0.00000  -0.00035   0.00052   0.00017   2.94219
   D128      -1.21246   0.00001  -0.00058   0.00049  -0.00009  -1.21255
   D129      -0.89700  -0.00001   0.00010  -0.00107  -0.00097  -0.89797
   D130      -3.06846   0.00004  -0.00036  -0.00024  -0.00061  -3.06907
   D131       1.20145  -0.00000  -0.00012  -0.00078  -0.00090   1.20055
   D132      -3.05033  -0.00004   0.00022  -0.00120  -0.00098  -3.05131
   D133       1.06139   0.00001  -0.00024  -0.00037  -0.00061   1.06078
   D134      -0.95189  -0.00003   0.00001  -0.00091  -0.00090  -0.95279
   D135       1.25142  -0.00004  -0.00000  -0.00074  -0.00074   1.25068
   D136      -0.92004   0.00002  -0.00046   0.00008  -0.00038  -0.92042
   D137      -2.93332  -0.00002  -0.00022  -0.00045  -0.00067  -2.93398
   D138       1.57077  -0.00007  -0.00116  -0.00106  -0.00223   1.56854
   D139      -0.52089  -0.00008  -0.00113  -0.00099  -0.00213  -0.52302
   D140      -2.65744  -0.00013  -0.00030  -0.00220  -0.00250  -2.65994
   D141      -1.51493   0.00020   0.00224   0.00509   0.00732  -1.50761
   D142       2.67660   0.00019   0.00226   0.00516   0.00742   2.68402
   D143       0.54005   0.00013   0.00310   0.00395   0.00705   0.54710
   D144       1.17252   0.00002  -0.00011   0.00041   0.00030   1.17282
   D145      -0.95543   0.00003  -0.00017   0.00027   0.00009  -0.95533
   D146      -3.02451   0.00005  -0.00014   0.00050   0.00036  -3.02415
   D147      -3.05151  -0.00002   0.00004  -0.00013  -0.00009  -3.05160
   D148       1.10373  -0.00001  -0.00002  -0.00028  -0.00030   1.10343
   D149      -0.96535   0.00001   0.00001  -0.00004  -0.00003  -0.96538
   D150      -0.95453  -0.00003   0.00048  -0.00072  -0.00024  -0.95477
   D151      -3.08248  -0.00002   0.00042  -0.00087  -0.00045  -3.08293
   D152       1.13163   0.00000   0.00045  -0.00063  -0.00018   1.13145
   D153       0.83931   0.00003  -0.00043  -0.00031  -0.00074   0.83857
   D154      -1.31820  -0.00002   0.00015  -0.00085  -0.00070  -1.31891
   D155       2.91757  -0.00002   0.00024  -0.00104  -0.00080   2.91677
   D156      -1.19358   0.00003  -0.00079   0.00007  -0.00072  -1.19429
   D157       2.93209  -0.00001  -0.00021  -0.00047  -0.00068   2.93142
   D158       0.88468  -0.00001  -0.00011  -0.00066  -0.00077   0.88391
   D159       2.98290   0.00007  -0.00095   0.00064  -0.00031   2.98259
   D160       0.82538   0.00002  -0.00037   0.00009  -0.00027   0.82511
   D161      -1.22203   0.00002  -0.00027  -0.00010  -0.00037  -1.22240
   D162      -0.84268  -0.00020  -0.00271   0.00145  -0.00126  -0.84393
   D163       1.13362  -0.00020  -0.00146   0.00001  -0.00146   1.13217
   D164      -2.92644  -0.00015  -0.00179   0.00061  -0.00118  -2.92761
   D165      -2.92843  -0.00003  -0.00304   0.00262  -0.00042  -2.92885
   D166      -0.95213  -0.00003  -0.00180   0.00118  -0.00062  -0.95275
   D167       1.27099   0.00003  -0.00212   0.00178  -0.00034   1.27065
   D168       1.21266  -0.00011  -0.00307   0.00236  -0.00070   1.21196
   D169      -3.09422  -0.00011  -0.00183   0.00092  -0.00090  -3.09513
   D170      -0.87110  -0.00005  -0.00215   0.00153  -0.00062  -0.87172
   D171       1.22622   0.00008   0.00067   0.00077   0.00145   1.22766
   D172      -0.78810  -0.00001   0.00033   0.00051   0.00084  -0.78725
   D173      -2.85000   0.00000  -0.00001   0.00057   0.00056  -2.84944
   D174      -3.01243   0.00007   0.00059   0.00065   0.00124  -3.01119
   D175       1.25644  -0.00002   0.00025   0.00039   0.00064   1.25708
   D176      -0.80546  -0.00001  -0.00009   0.00044   0.00035  -0.80511
   D177      -0.83282   0.00013   0.00094   0.00052   0.00147  -0.83135
   D178      -2.84713   0.00004   0.00060   0.00026   0.00087  -2.84627
   D179       1.37415   0.00004   0.00026   0.00032   0.00058   1.37473
   D180       1.60828   0.00006   0.00276  -0.00207   0.00068   1.60896
   D181      -2.70745   0.00004   0.00291  -0.00238   0.00053  -2.70692
   D182      -0.53701   0.00001   0.00320  -0.00309   0.00011  -0.53690
   D183      -0.40177   0.00001   0.00120  -0.00067   0.00052  -0.40125
   D184       1.56569  -0.00001   0.00135  -0.00098   0.00037   1.56606
   D185      -2.54706  -0.00004   0.00164  -0.00169  -0.00005  -2.54711
   D186      -2.62423   0.00005   0.00156  -0.00104   0.00053  -2.62370
   D187      -0.65677   0.00003   0.00171  -0.00134   0.00037  -0.65639
   D188       1.51367   0.00001   0.00201  -0.00206  -0.00005   1.51362
   D189      -0.38693   0.00001  -0.00030   0.00001  -0.00030  -0.38723
   D190       1.68672  -0.00003  -0.00029  -0.00045  -0.00074   1.68598
   D191      -2.50837  -0.00001  -0.00043  -0.00017  -0.00059  -2.50896
   D192      -2.39413  -0.00000  -0.00063   0.00016  -0.00046  -2.39459
   D193      -0.32048  -0.00004  -0.00061  -0.00029  -0.00090  -0.32138
   D194       1.76762  -0.00002  -0.00075  -0.00001  -0.00076   1.76687
   D195       2.00642   0.00005  -0.00134   0.00130  -0.00004   2.00637
   D196      -2.20312   0.00001  -0.00133   0.00085  -0.00048  -2.20360
   D197      -0.11502   0.00003  -0.00147   0.00113  -0.00034  -0.11536
   D198       2.98913  -0.00000   0.00011   0.00036   0.00047   2.98959
   D199       0.90959   0.00001   0.00014   0.00014   0.00029   0.90987
   D200      -1.24467   0.00006  -0.00028   0.00128   0.00101  -1.24366
   D201      -1.30791  -0.00000   0.00023   0.00032   0.00055  -1.30736
   D202       2.89573   0.00001   0.00027   0.00010   0.00037   2.89610
   D203       0.74148   0.00006  -0.00015   0.00124   0.00109   0.74257
   D204       0.62901  -0.00001   0.00111  -0.00066   0.00045   0.62946
   D205      -1.45053   0.00000   0.00115  -0.00088   0.00027  -1.45026
   D206       2.67840   0.00005   0.00073   0.00026   0.00099   2.67939
   D207      -0.96401   0.00005  -0.00031   0.00065   0.00034  -0.96367
   D208       1.18515   0.00005  -0.00039   0.00099   0.00060   1.18575
   D209      -3.07780   0.00004  -0.00032   0.00069   0.00037  -3.07743
   D210       1.08813   0.00002  -0.00037   0.00045   0.00009   1.08822
   D211      -3.04589   0.00002  -0.00045   0.00079   0.00034  -3.04555
   D212      -1.02565   0.00001  -0.00038   0.00049   0.00011  -1.02554
   D213      -3.03436  -0.00001  -0.00049   0.00055   0.00006  -3.03429
   D214      -0.88519  -0.00001  -0.00057   0.00089   0.00032  -0.88488
   D215       1.13504  -0.00002  -0.00050   0.00059   0.00009   1.13513
   D216       1.03668   0.00004   0.00021   0.00047   0.00068   1.03736
   D217      -1.08193   0.00001   0.00076  -0.00043   0.00033  -1.08160
   D218      -3.13664   0.00001   0.00080  -0.00019   0.00061  -3.13602
   D219      -1.00687   0.00001  -0.00008   0.00049   0.00041  -1.00646
   D220      -3.12547  -0.00002   0.00047  -0.00041   0.00006  -3.12542
   D221       1.10301  -0.00002   0.00051  -0.00017   0.00034   1.10334
   D222      -3.13283   0.00012  -0.00059   0.00158   0.00099  -3.13183
   D223       1.03175   0.00009  -0.00004   0.00068   0.00064   1.03239
   D224      -1.02295   0.00009   0.00000   0.00092   0.00092  -1.02203
   D225      -1.11150  -0.00005  -0.00205  -0.00062  -0.00267  -1.11417
   D226       1.05296  -0.00003  -0.00122  -0.00148  -0.00270   1.05025
   D227       3.09473  -0.00001  -0.00172  -0.00100  -0.00273   3.09200
   D228       0.92638  -0.00001  -0.00138  -0.00090  -0.00227   0.92410
   D229       3.09084   0.00000  -0.00055  -0.00175  -0.00231   3.08853
   D230      -1.15058   0.00002  -0.00105  -0.00128  -0.00233  -1.15291
   D231       3.07939  -0.00006  -0.00132  -0.00128  -0.00260   3.07679
   D232      -1.03934  -0.00004  -0.00049  -0.00214  -0.00264  -1.04197
   D233       1.00243  -0.00002  -0.00099  -0.00166  -0.00266   0.99977
   D234       2.36678   0.00003  -0.00025  -0.00067  -0.00091   2.36587
   D235      -1.81208   0.00007  -0.00095   0.00048  -0.00046  -1.81254
   D236       0.25392   0.00006  -0.00112   0.00053  -0.00059   0.25333
   D237       0.11952  -0.00002   0.00096  -0.00142  -0.00046   0.11906
   D238       2.22384   0.00002   0.00026  -0.00027  -0.00001   2.22384
   D239      -1.99334   0.00000   0.00009  -0.00023  -0.00014  -1.99348
   D240      -1.87002  -0.00001   0.00039  -0.00086  -0.00047  -1.87049
   D241       0.23430   0.00003  -0.00031   0.00029  -0.00002   0.23428
   D242       2.30031   0.00002  -0.00049   0.00033  -0.00015   2.30015
   D243      -0.45466  -0.00004   0.00127  -0.00119   0.00008  -0.45458
   D244      -2.52834  -0.00004   0.00138  -0.00135   0.00004  -2.52831
   D245       1.62413  -0.00003   0.00104  -0.00078   0.00026   1.62439
   D246      -2.59505  -0.00000   0.00120  -0.00110   0.00010  -2.59496
   D247       1.61445   0.00001   0.00131  -0.00125   0.00005   1.61451
   D248      -0.51626   0.00001   0.00097  -0.00068   0.00028  -0.51598
   D249       1.62460  -0.00000   0.00083  -0.00076   0.00007   1.62467
   D250      -0.44908   0.00001   0.00094  -0.00091   0.00002  -0.44905
   D251      -2.57979   0.00001   0.00060  -0.00034   0.00025  -2.57954
   D252      -1.76087   0.00005  -0.00044   0.00153   0.00110  -1.75977
   D253       0.32743   0.00004  -0.00027   0.00126   0.00099   0.32842
   D254       2.44306   0.00001  -0.00055   0.00146   0.00091   2.44397
   D255       2.55553   0.00006  -0.00049   0.00152   0.00103   2.55656
   D256      -1.63936   0.00004  -0.00033   0.00124   0.00092  -1.63844
   D257       0.47628   0.00001  -0.00061   0.00145   0.00084   0.47711
   D258       0.39239   0.00005  -0.00087   0.00192   0.00106   0.39345
   D259       2.48069   0.00003  -0.00070   0.00165   0.00095   2.48164
   D260      -1.68686   0.00001  -0.00099   0.00185   0.00087  -1.68599
         Item               Value     Threshold  Converged?
 Maximum Force            0.000447     0.000450     YES
 RMS     Force            0.000074     0.000300     YES
 Maximum Displacement     0.018621     0.001800     NO 
 RMS     Displacement     0.002603     0.001200     NO 
 Predicted change in Energy=-1.065105D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C25H39NO9
 Framework group  C1[X(C25H39NO9)]
 Deg. of freedom   216
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -0.328901   -2.505592    1.466545
      2          1           0       -0.966369   -3.094757    1.023748
      3          8           0        5.271195   -1.111498   -0.824456
      4          1           0        5.368717   -0.924560    0.126850
      5          8           0        2.178607    0.647504    1.612803
      6          8           0        0.785767    3.394273   -0.162957
      7          8           0       -1.756386   -2.583195   -0.746708
      8          1           0       -0.988311   -2.749328   -1.322605
      9          8           0        0.901775   -2.519244   -1.212766
     10          8           0       -4.645165    0.294654    1.202221
     11          8           0       -3.870072   -0.491536   -1.905023
     12          8           0        4.187248   -0.224604    1.555644
     13          7           0       -0.068336   -0.193246    1.516119
     14          6           0       -2.804585   -1.065163    0.686237
     15          1           0       -3.614500   -1.583875    0.159971
     16          1           0       -2.690061   -1.553021    1.664980
     17          6           0        0.783402    1.014639   -0.411288
     18          6           0       -0.437697   -0.246399    2.926118
     19          1           0       -1.345153   -0.855804    3.024488
     20          1           0       -0.716919    0.781247    3.220946
     21          6           0       -2.808148    0.373378   -1.647449
     22          1           0       -2.675399    1.042466   -2.525091
     23          6           0        3.182135    0.087706    0.951540
     24          6           0        2.960072    2.461908   -0.650681
     25          1           0        3.192805    2.612922    0.415991
     26          1           0        3.327998    3.354576   -1.183135
     27          6           0       -0.243402   -1.361223    0.658127
     28          6           0       -1.557009   -1.284637   -0.184102
     29          6           0       -0.651619    1.060576   -1.010412
     30          1           0       -0.491838    1.476324   -2.018021
     31          6           0        0.781555    0.845460    1.108200
     32          1           0        0.515841    1.774844    1.625363
     33          6           0        3.059313   -0.062927   -0.564466
     34          6           0        1.031145   -1.517416   -0.223785
     35          1           0        1.771757   -1.864201    0.518006
     36          6           0       -1.689773    1.985719   -0.308742
     37          1           0       -1.428742    2.206718    0.734601
     38          1           0       -1.745190    2.954276   -0.826893
     39          6           0        3.638825    1.217870   -1.193714
     40          1           0        4.723422    1.246834   -1.014074
     41          1           0        3.493900    1.148338   -2.287643
     42          6           0       -3.028228    1.236518   -0.401328
     43          1           0       -3.877681    1.922956   -0.535559
     44          6           0        1.562511   -0.226074   -0.902636
     45          1           0        1.449984   -0.342360   -1.992639
     46          6           0       -3.277880    0.373904    0.861360
     47          1           0       -2.740225    0.844917    1.707267
     48          6           0        3.897557   -1.268850   -1.044007
     49          1           0        3.538024   -2.197642   -0.564690
     50          1           0        3.746605   -1.380567   -2.130986
     51          6           0        1.452132    2.356152   -0.839005
     52          1           0        1.262040    2.443756   -1.927655
     53          6           0       -1.428892   -0.243456   -1.313039
     54          1           0       -0.976889   -0.747530   -2.181225
     55          6           0       -3.737008   -1.241830   -3.079444
     56          1           0       -4.693135   -1.761569   -3.247484
     57          1           0       -2.933499   -1.996708   -2.992745
     58          1           0       -3.527108   -0.590602   -3.953140
     59          6           0        1.259270   -3.837823   -0.854526
     60          1           0        1.407565   -4.393032   -1.792969
     61          1           0        0.475812   -4.337201   -0.258600
     62          1           0        2.199750   -3.851746   -0.275167
     63          6           0       -5.139360    1.409091    1.883981
     64          1           0       -6.199171    1.214373    2.112088
     65          1           0       -5.078559    2.339068    1.282588
     66          1           0       -4.594555    1.579349    2.836023
     67          6           0        0.699224    4.607282   -0.854340
     68          1           0        0.143923    4.489812   -1.807265
     69          1           0        1.695090    5.036798   -1.078327
     70          1           0        0.151750    5.312438   -0.210346
     71          6           0        0.632386   -0.782167    3.876884
     72          1           0        0.924976   -1.803203    3.584469
     73          1           0        0.232482   -0.814864    4.905777
     74          1           0        1.531122   -0.146239    3.870954
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.1879045           0.1083527           0.0973554
 Standard basis: def2SVPP (5D, 7F)
 There are   603 symmetry adapted cartesian basis functions of A   symmetry.
 There are   568 symmetry adapted basis functions of A   symmetry.
   568 basis functions,  1031 primitive gaussians,   603 cartesian basis functions
   134 alpha electrons      134 beta electrons
       nuclear repulsion energy      4769.5963222322 Hartrees.
 NAtoms=   74 NActive=   74 NUniq=   74 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Nuclear repulsion after empirical dispersion term =     4769.4993612615 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : C-PCM.
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : On-the-fly selection.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   74.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Chloroform, Eps=   4.711300 Eps(inf)=   2.090627
 ------------------------------------------------------------------------------
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   41616 NPrTT=  166748 LenC2=   38217 LenP2D=  100318.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   568 RedAO= T EigKep=  3.05D-04  NBF=   568
 NBsUse=   568 1.00D-06 EigRej= -1.00D+00 NBFU=   568
 Initial guess from the checkpoint file:  "checkpoint.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000255    0.000184    0.000299 Ang=   0.05 deg.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Inv3:  Mode=1 IEnd=    42232512.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.88D-15 for   3746.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.44D-15 for   3737    326.
 Iteration    1 A^-1*A deviation from unit magnitude is 8.10D-15 for   3746.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.99D-15 for    964    489.
 Error on total polarization charges =  0.00895
 SCF Done:  E(RwB97XD) =  -1706.07876043     A.U. after   10 cycles
            NFock= 10  Conv=0.34D-08     -V/T= 2.0094
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   41616 NPrTT=  166748 LenC2=   38217 LenP2D=  100318.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8          -0.000008937   -0.000080699    0.000136001
      2        1           0.000079979    0.000044932   -0.000147032
      3        8           0.000133278   -0.000045915   -0.000216143
      4        1           0.000013220    0.000111722    0.000108670
      5        8          -0.000263699   -0.000011627   -0.000111064
      6        8          -0.000090953   -0.000163169   -0.000113579
      7        8           0.000127574    0.000182586    0.000146870
      8        1          -0.000143284   -0.000261806   -0.000074585
      9        8           0.000017386    0.000045417   -0.000040052
     10        8          -0.000019474   -0.000039333    0.000080826
     11        8          -0.000049892   -0.000034641    0.000011016
     12        8          -0.000107455    0.000154634   -0.000091068
     13        7           0.000110696   -0.000008848    0.000020270
     14        6          -0.000055966    0.000006442   -0.000073934
     15        1           0.000009866    0.000024118    0.000015716
     16        1           0.000024729   -0.000046806   -0.000054702
     17        6          -0.000000769    0.000030150   -0.000024974
     18        6          -0.000033022   -0.000002527    0.000066758
     19        1          -0.000029221   -0.000038868    0.000050366
     20        1          -0.000015687    0.000054117   -0.000007922
     21        6           0.000002454    0.000026365   -0.000056557
     22        1           0.000012931    0.000003704    0.000011018
     23        6           0.000187471   -0.000352008    0.000430936
     24        6          -0.000009000   -0.000031760   -0.000054144
     25        1          -0.000011751   -0.000040973    0.000007260
     26        1          -0.000028668    0.000036710   -0.000016223
     27        6          -0.000035251   -0.000094550   -0.000005183
     28        6           0.000050267   -0.000004497    0.000019154
     29        6           0.000002392    0.000142595    0.000038801
     30        1           0.000031288    0.000001857    0.000006363
     31        6           0.000006153    0.000012607    0.000011931
     32        1           0.000102022    0.000095212   -0.000046357
     33        6          -0.000061530    0.000127978   -0.000085462
     34        6          -0.000012529   -0.000050179   -0.000039397
     35        1          -0.000000145    0.000016484   -0.000036522
     36        6           0.000051364   -0.000081403   -0.000116909
     37        1          -0.000005140   -0.000017846   -0.000012675
     38        1          -0.000037758    0.000059649    0.000015948
     39        6           0.000008636    0.000009709    0.000077715
     40        1           0.000017638    0.000002328   -0.000035847
     41        1          -0.000004745    0.000003317    0.000013308
     42        6          -0.000035826    0.000025405    0.000063800
     43        1          -0.000004489    0.000004308    0.000035433
     44        6          -0.000020235    0.000024755    0.000024637
     45        1           0.000010525    0.000041768   -0.000003916
     46        6           0.000096277   -0.000038733   -0.000064105
     47        1           0.000023047    0.000005161    0.000038668
     48        6          -0.000032863   -0.000054104    0.000006979
     49        1          -0.000013561   -0.000003750    0.000015364
     50        1          -0.000050970   -0.000027858   -0.000007538
     51        6           0.000053038    0.000108792    0.000129283
     52        1           0.000032866   -0.000008941   -0.000030218
     53        6          -0.000013760   -0.000029341   -0.000033118
     54        1          -0.000062443    0.000019520   -0.000016299
     55        6           0.000025322    0.000038434    0.000067314
     56        1          -0.000033022   -0.000031329   -0.000006146
     57        1           0.000060463   -0.000013994   -0.000010260
     58        1          -0.000014900    0.000048717   -0.000011781
     59        6           0.000005716   -0.000010823    0.000003884
     60        1           0.000001847    0.000039500    0.000025711
     61        1          -0.000038062   -0.000063719    0.000013491
     62        1           0.000024372    0.000003264   -0.000048454
     63        6          -0.000021093    0.000015248   -0.000057319
     64        1          -0.000003972   -0.000025118    0.000041568
     65        1          -0.000027560    0.000071804   -0.000006153
     66        1           0.000041480   -0.000022526   -0.000035988
     67        6          -0.000037331    0.000063624    0.000034792
     68        1          -0.000054241   -0.000004018    0.000039936
     69        1           0.000048821    0.000041020    0.000019944
     70        1           0.000027919   -0.000029976   -0.000033285
     71        6           0.000032000    0.000007251    0.000005618
     72        1           0.000019986    0.000021199    0.000008275
     73        1          -0.000014452   -0.000023059    0.000007163
     74        1           0.000010634    0.000022343   -0.000025873
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000430936 RMS     0.000072627

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000301785 RMS     0.000038456
 Search for a local minimum.
 Step number  13 out of a maximum of  444
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    6    7    8    9   10
                                                     11   12   13
 DE= -9.18D-06 DEPred=-1.07D-05 R= 8.62D-01
 TightC=F SS=  1.41D+00  RLast= 2.49D-02 DXNew= 1.8675D+00 7.4718D-02
 Trust test= 8.62D-01 RLast= 2.49D-02 DXMaxT set to 1.11D+00
 ITU=  1  0  1  0  1  1  0  1  1  0  0  1  0
     Eigenvalues ---    0.00288   0.00387   0.00484   0.00555   0.00628
     Eigenvalues ---    0.00673   0.00710   0.00787   0.00846   0.01116
     Eigenvalues ---    0.01177   0.01200   0.01252   0.01258   0.01321
     Eigenvalues ---    0.01368   0.01380   0.01407   0.01417   0.01450
     Eigenvalues ---    0.01511   0.01561   0.01651   0.01962   0.02099
     Eigenvalues ---    0.02207   0.02432   0.02635   0.02759   0.03078
     Eigenvalues ---    0.03141   0.03336   0.03731   0.03759   0.03924
     Eigenvalues ---    0.03975   0.04070   0.04097   0.04159   0.04318
     Eigenvalues ---    0.04472   0.04504   0.04613   0.04687   0.04751
     Eigenvalues ---    0.04769   0.04848   0.04958   0.05033   0.05192
     Eigenvalues ---    0.05210   0.05308   0.05324   0.05392   0.05464
     Eigenvalues ---    0.05525   0.05587   0.05600   0.05641   0.05776
     Eigenvalues ---    0.05820   0.05832   0.05878   0.06152   0.06341
     Eigenvalues ---    0.06797   0.07010   0.07082   0.07106   0.07278
     Eigenvalues ---    0.07311   0.07401   0.07770   0.07810   0.07945
     Eigenvalues ---    0.08102   0.08282   0.08574   0.08742   0.08789
     Eigenvalues ---    0.08977   0.09024   0.09608   0.09924   0.09950
     Eigenvalues ---    0.09958   0.10002   0.10035   0.10195   0.10327
     Eigenvalues ---    0.10436   0.10454   0.10491   0.10502   0.10709
     Eigenvalues ---    0.10935   0.11196   0.11655   0.11799   0.12127
     Eigenvalues ---    0.12933   0.13213   0.14165   0.14302   0.14756
     Eigenvalues ---    0.15189   0.15377   0.15951   0.15968   0.15988
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16000   0.16002   0.16006   0.16017
     Eigenvalues ---    0.16057   0.16172   0.16292   0.16933   0.17668
     Eigenvalues ---    0.18000   0.18755   0.18966   0.19212   0.21055
     Eigenvalues ---    0.21979   0.22114   0.22430   0.22815   0.23909
     Eigenvalues ---    0.24203   0.24916   0.24986   0.25019   0.25114
     Eigenvalues ---    0.25361   0.25459   0.25745   0.25797   0.26076
     Eigenvalues ---    0.26469   0.26568   0.26937   0.27207   0.27691
     Eigenvalues ---    0.28001   0.28119   0.28221   0.28352   0.29112
     Eigenvalues ---    0.29408   0.29802   0.29989   0.30694   0.31583
     Eigenvalues ---    0.33039   0.34871   0.35717   0.37998   0.39170
     Eigenvalues ---    0.39975   0.40589   0.40974   0.41472   0.41802
     Eigenvalues ---    0.42197   0.42499   0.42705   0.43356   0.43934
     Eigenvalues ---    0.45345   0.51063   0.51295   0.51374   0.51382
     Eigenvalues ---    0.51386   0.51397   0.51403   0.51418   0.51766
     Eigenvalues ---    0.53256   0.53335   0.53349   0.53366   0.53375
     Eigenvalues ---    0.53377   0.53378   0.53390   0.53395   0.53488
     Eigenvalues ---    0.53586   0.53665   0.54254   0.55204   0.55428
     Eigenvalues ---    0.55434   0.55446   0.55456   0.55479   0.55483
     Eigenvalues ---    0.55497   0.55509   0.55515   0.55517   0.55528
     Eigenvalues ---    0.55559   0.55650   0.71426   0.96803   1.00847
     Eigenvalues ---    1.00983
 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:    13   12   11   10    9    8    7    6
 RFO step:  Lambda=-1.19664817D-05.
 DidBck=F Rises=F RFO-DIIS coefs:    1.16276    0.09217    0.14726   -0.26262   -0.16371
                  RFO-DIIS coefs:    0.01617    0.03301   -0.02505
 Iteration  1 RMS(Cart)=  0.00360032 RMS(Int)=  0.00001319
 Iteration  2 RMS(Cart)=  0.00001634 RMS(Int)=  0.00000161
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000161
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.84144   0.00017  -0.00010   0.00012   0.00002   1.84147
    R2        2.65265  -0.00006   0.00025  -0.00019   0.00006   2.65271
    R3        1.84133   0.00015  -0.00001   0.00006   0.00004   1.84138
    R4        2.64551  -0.00019   0.00094  -0.00099  -0.00005   2.64546
    R5        2.50538  -0.00008   0.00001  -0.00007  -0.00006   2.50532
    R6        2.83179   0.00020  -0.00112   0.00151   0.00039   2.83219
    R7        2.65826  -0.00013   0.00009  -0.00053  -0.00044   2.65782
    R8        2.64352  -0.00004  -0.00012  -0.00004  -0.00016   2.64335
    R9        1.84110   0.00030  -0.00001   0.00019   0.00018   1.84128
   R10        2.70074  -0.00008   0.00071  -0.00063   0.00008   2.70082
   R11        2.67146   0.00003   0.00006   0.00025   0.00031   2.67177
   R12        2.66899  -0.00000  -0.00019   0.00025   0.00005   2.66904
   R13        2.66708  -0.00002  -0.00006  -0.00006  -0.00012   2.66696
   R14        2.63953  -0.00005   0.00000  -0.00013  -0.00013   2.63941
   R15        2.63351  -0.00003  -0.00007  -0.00002  -0.00008   2.63343
   R16        2.64556  -0.00005   0.00002  -0.00007  -0.00005   2.64551
   R17        2.29330   0.00008   0.00010   0.00004   0.00015   2.29345
   R18        2.75625   0.00009  -0.00046   0.00051   0.00006   2.75631
   R19        2.75859   0.00011  -0.00037   0.00042   0.00005   2.75864
   R20        2.65076  -0.00004  -0.00016   0.00001  -0.00015   2.65060
   R21        2.07180  -0.00000  -0.00023   0.00015  -0.00008   2.07172
   R22        2.07789  -0.00006   0.00010  -0.00006   0.00005   2.07794
   R23        2.90435  -0.00002   0.00054  -0.00057  -0.00003   2.90432
   R24        2.88181   0.00003  -0.00013   0.00009  -0.00005   2.88176
   R25        2.93993   0.00007  -0.00075   0.00083   0.00008   2.94001
   R26        2.88916   0.00002  -0.00009  -0.00009  -0.00018   2.88898
   R27        2.92010  -0.00001  -0.00008   0.00013   0.00004   2.92014
   R28        2.94567   0.00004  -0.00007   0.00037   0.00030   2.94597
   R29        2.07399  -0.00007  -0.00016   0.00000  -0.00015   2.07384
   R30        2.08808  -0.00002  -0.00013   0.00009  -0.00004   2.08804
   R31        2.88830  -0.00004   0.00001  -0.00015  -0.00014   2.88817
   R32        2.10054   0.00000  -0.00019   0.00015  -0.00004   2.10049
   R33        2.89459  -0.00001  -0.00020   0.00014  -0.00006   2.89454
   R34        2.92429   0.00000  -0.00061   0.00053  -0.00008   2.92421
   R35        2.88828   0.00005  -0.00027   0.00043   0.00016   2.88844
   R36        2.08278  -0.00002  -0.00012   0.00011  -0.00001   2.08277
   R37        2.08362  -0.00005  -0.00023   0.00007  -0.00016   2.08345
   R38        2.86792  -0.00004   0.00048  -0.00058  -0.00010   2.86782
   R39        2.87868   0.00004  -0.00009   0.00019   0.00010   2.87877
   R40        2.95232  -0.00002   0.00007  -0.00013  -0.00006   2.95226
   R41        2.94375  -0.00002  -0.00080   0.00066  -0.00014   2.94362
   R42        2.91225  -0.00012   0.00044  -0.00049  -0.00005   2.91220
   R43        2.08183   0.00001  -0.00025   0.00014  -0.00011   2.08173
   R44        2.94336  -0.00002   0.00004  -0.00023  -0.00019   2.94318
   R45        2.92525  -0.00002  -0.00031  -0.00004  -0.00035   2.92490
   R46        2.07166   0.00002  -0.00021   0.00017  -0.00004   2.07162
   R47        2.91056  -0.00001   0.00007  -0.00029  -0.00022   2.91034
   R48        2.91618   0.00001  -0.00070   0.00070   0.00000   2.91618
   R49        2.91953   0.00002   0.00014  -0.00009   0.00005   2.91958
   R50        2.08643  -0.00001  -0.00019   0.00009  -0.00010   2.08634
   R51        2.93410  -0.00005  -0.00049   0.00039  -0.00010   2.93400
   R52        2.07487  -0.00002  -0.00017   0.00007  -0.00010   2.07477
   R53        2.07840  -0.00006   0.00002  -0.00002  -0.00000   2.07840
   R54        2.90387  -0.00003   0.00018  -0.00024  -0.00006   2.90381
   R55        2.07823  -0.00003  -0.00009   0.00005  -0.00003   2.07820
   R56        2.08942  -0.00001  -0.00018   0.00012  -0.00006   2.08936
   R57        2.07937   0.00000  -0.00012   0.00010  -0.00002   2.07935
   R58        2.92805  -0.00006  -0.00013   0.00010  -0.00003   2.92802
   R59        2.08238  -0.00002  -0.00009   0.00005  -0.00005   2.08233
   R60        2.09281   0.00003  -0.00040   0.00025  -0.00015   2.09266
   R61        2.08869  -0.00001   0.00006  -0.00007  -0.00001   2.08868
   R62        2.08452   0.00001  -0.00020   0.00016  -0.00003   2.08449
   R63        2.09493   0.00004  -0.00009   0.00017   0.00009   2.09502
   R64        2.08054   0.00003  -0.00013   0.00016   0.00003   2.08057
   R65        2.08088  -0.00003  -0.00012   0.00007  -0.00005   2.08084
   R66        2.08982  -0.00005  -0.00019   0.00004  -0.00015   2.08967
   R67        2.09709  -0.00005  -0.00020   0.00007  -0.00013   2.09695
   R68        2.07949  -0.00004  -0.00013   0.00005  -0.00008   2.07941
   R69        2.08583  -0.00007  -0.00012  -0.00005  -0.00017   2.08566
   R70        2.08757  -0.00004  -0.00008   0.00000  -0.00008   2.08750
   R71        2.08140  -0.00003  -0.00014   0.00007  -0.00007   2.08133
   R72        2.09600  -0.00007  -0.00020   0.00004  -0.00016   2.09584
   R73        2.09767  -0.00006  -0.00022   0.00007  -0.00015   2.09752
   R74        2.09600  -0.00006  -0.00019   0.00006  -0.00013   2.09587
   R75        2.09274  -0.00005  -0.00030   0.00010  -0.00020   2.09254
   R76        2.08016  -0.00002  -0.00015   0.00010  -0.00006   2.08010
   R77        2.08182  -0.00002  -0.00005   0.00007   0.00002   2.08183
   R78        2.08694  -0.00002  -0.00016   0.00010  -0.00006   2.08688
   R79        2.08056  -0.00003  -0.00008   0.00002  -0.00006   2.08050
    A1        1.84528  -0.00002  -0.00022   0.00027   0.00005   1.84533
    A2        1.84718  -0.00009   0.00106  -0.00113  -0.00007   1.84711
    A3        2.20620   0.00002  -0.00014   0.00041   0.00028   2.20647
    A4        2.01718   0.00014   0.00015   0.00043   0.00058   2.01776
    A5        1.85214  -0.00005   0.00080  -0.00047   0.00033   1.85248
    A6        2.04992   0.00001  -0.00125   0.00146   0.00020   2.05012
    A7        1.99966   0.00010  -0.00019   0.00047   0.00028   1.99995
    A8        1.99901   0.00006  -0.00029   0.00048   0.00018   1.99919
    A9        2.10443   0.00013  -0.00107   0.00082  -0.00025   2.10418
   A10        2.05053  -0.00008   0.00071  -0.00035   0.00036   2.05090
   A11        2.08772  -0.00005   0.00008  -0.00007   0.00001   2.08774
   A12        1.86951  -0.00001   0.00034  -0.00035  -0.00001   1.86950
   A13        1.83410   0.00003  -0.00087   0.00042  -0.00045   1.83365
   A14        1.84660  -0.00001   0.00019  -0.00027  -0.00008   1.84652
   A15        1.93495  -0.00002   0.00070  -0.00025   0.00046   1.93541
   A16        1.92708   0.00002  -0.00029   0.00042   0.00014   1.92721
   A17        2.03949   0.00000  -0.00008  -0.00002  -0.00012   2.03937
   A18        1.96589   0.00002  -0.00061   0.00040  -0.00022   1.96567
   A19        1.94585  -0.00003  -0.00024   0.00022  -0.00002   1.94583
   A20        1.83862   0.00002   0.00002   0.00017   0.00019   1.83882
   A21        1.80059   0.00001   0.00014  -0.00026  -0.00012   1.80047
   A22        1.94814  -0.00001   0.00022  -0.00029  -0.00008   1.94807
   A23        1.96866  -0.00001   0.00047  -0.00023   0.00023   1.96889
   A24        1.89259  -0.00000  -0.00005  -0.00017  -0.00023   1.89236
   A25        1.86298   0.00001  -0.00023   0.00063   0.00040   1.86338
   A26        2.02287   0.00005  -0.00070   0.00073   0.00003   2.02289
   A27        1.85830  -0.00000   0.00055  -0.00048   0.00007   1.85836
   A28        1.90550  -0.00003  -0.00010  -0.00036  -0.00046   1.90504
   A29        1.91447  -0.00003   0.00063  -0.00042   0.00021   1.91468
   A30        1.89511   0.00002   0.00015  -0.00016  -0.00001   1.89510
   A31        1.97209  -0.00002   0.00017  -0.00019  -0.00002   1.97206
   A32        2.06204   0.00001  -0.00059   0.00061   0.00002   2.06206
   A33        1.89684  -0.00001   0.00051  -0.00049   0.00002   1.89686
   A34        1.87981  -0.00000  -0.00022   0.00026   0.00004   1.87985
   A35        1.74860   0.00001   0.00003  -0.00008  -0.00005   1.74855
   A36        2.07978  -0.00001  -0.00002   0.00006   0.00003   2.07981
   A37        2.06634  -0.00002   0.00021   0.00003   0.00024   2.06657
   A38        2.13524   0.00003  -0.00032   0.00036   0.00003   2.13527
   A39        1.86081  -0.00001   0.00026  -0.00033  -0.00008   1.86073
   A40        1.94354  -0.00000  -0.00023   0.00011  -0.00012   1.94342
   A41        1.91578   0.00002  -0.00027   0.00050   0.00022   1.91601
   A42        1.91943  -0.00001  -0.00038  -0.00022  -0.00060   1.91883
   A43        1.90374   0.00001   0.00051  -0.00018   0.00034   1.90407
   A44        1.91940  -0.00000   0.00013   0.00011   0.00023   1.91963
   A45        1.89767  -0.00000   0.00010  -0.00023  -0.00013   1.89754
   A46        1.87467  -0.00003   0.00083  -0.00113  -0.00030   1.87438
   A47        1.86935   0.00001  -0.00014   0.00046   0.00033   1.86968
   A48        1.95894   0.00005   0.00029   0.00017   0.00046   1.95939
   A49        1.89110   0.00002  -0.00064   0.00070   0.00006   1.89115
   A50        1.96889  -0.00005  -0.00043   0.00002  -0.00041   1.96847
   A51        1.81258   0.00001   0.00142  -0.00118   0.00024   1.81282
   A52        1.85978  -0.00002  -0.00050   0.00001  -0.00048   1.85930
   A53        1.91462  -0.00003   0.00002  -0.00010  -0.00008   1.91454
   A54        1.96518   0.00002  -0.00073   0.00076   0.00003   1.96522
   A55        1.96692   0.00001  -0.00034   0.00051   0.00016   1.96708
   A56        1.93707   0.00001   0.00021  -0.00012   0.00009   1.93716
   A57        1.80245  -0.00001  -0.00005   0.00011   0.00006   1.80251
   A58        2.04750   0.00005  -0.00066   0.00061  -0.00005   2.04745
   A59        2.11014  -0.00003  -0.00026   0.00040   0.00014   2.11027
   A60        1.85933  -0.00002   0.00112  -0.00100   0.00011   1.85945
   A61        1.78434  -0.00000   0.00023  -0.00045  -0.00021   1.78413
   A62        1.82736  -0.00000  -0.00001  -0.00005  -0.00006   1.82730
   A63        1.94886   0.00005  -0.00064   0.00137   0.00073   1.94958
   A64        1.92640  -0.00005  -0.00010  -0.00009  -0.00018   1.92622
   A65        1.75087   0.00005  -0.00230   0.00224  -0.00005   1.75082
   A66        1.95163  -0.00000   0.00039  -0.00063  -0.00024   1.95139
   A67        1.92168  -0.00007   0.00182  -0.00230  -0.00048   1.92120
   A68        1.95555   0.00002   0.00059  -0.00032   0.00026   1.95581
   A69        1.86820  -0.00006   0.00046  -0.00055  -0.00009   1.86811
   A70        1.88150   0.00004  -0.00025   0.00056   0.00030   1.88180
   A71        1.91899   0.00003  -0.00091   0.00094   0.00003   1.91902
   A72        1.94264   0.00001  -0.00024  -0.00026  -0.00050   1.94214
   A73        1.89456   0.00003   0.00122  -0.00112   0.00009   1.89465
   A74        1.95598  -0.00006  -0.00027   0.00044   0.00016   1.95614
   A75        1.97386  -0.00003  -0.00081   0.00056  -0.00024   1.97362
   A76        1.88475  -0.00001   0.00054  -0.00012   0.00042   1.88517
   A77        1.89109   0.00003  -0.00015  -0.00032  -0.00046   1.89063
   A78        1.77211   0.00001  -0.00011   0.00022   0.00011   1.77223
   A79        2.03101  -0.00001   0.00058  -0.00084  -0.00025   2.03076
   A80        1.90224   0.00001  -0.00000   0.00058   0.00058   1.90282
   A81        1.97053  -0.00002  -0.00002  -0.00026  -0.00028   1.97025
   A82        1.92242   0.00001  -0.00067   0.00045  -0.00021   1.92220
   A83        1.83778   0.00002  -0.00032   0.00035   0.00002   1.83780
   A84        1.85709  -0.00001   0.00015  -0.00029  -0.00015   1.85694
   A85        1.94170  -0.00001   0.00052  -0.00021   0.00031   1.94201
   A86        1.93594   0.00000   0.00035  -0.00003   0.00032   1.93626
   A87        1.94679   0.00001   0.00035  -0.00043  -0.00008   1.94671
   A88        1.94018   0.00002  -0.00013   0.00019   0.00005   1.94024
   A89        1.92510  -0.00001  -0.00006   0.00004  -0.00002   1.92508
   A90        1.90312  -0.00001   0.00014   0.00003   0.00017   1.90329
   A91        1.87821   0.00000  -0.00037   0.00033  -0.00004   1.87818
   A92        1.86767  -0.00001   0.00004  -0.00014  -0.00009   1.86758
   A93        1.77073  -0.00002   0.00051  -0.00039   0.00012   1.77085
   A94        1.94250   0.00002  -0.00027   0.00033   0.00005   1.94256
   A95        1.95239  -0.00002  -0.00037   0.00017  -0.00020   1.95219
   A96        1.95585   0.00000   0.00050  -0.00039   0.00012   1.95596
   A97        1.94193   0.00003  -0.00022   0.00042   0.00020   1.94213
   A98        1.89898  -0.00001  -0.00012  -0.00014  -0.00026   1.89872
   A99        1.91185   0.00001  -0.00010   0.00015   0.00005   1.91190
   A100       1.93501   0.00000  -0.00000   0.00016   0.00016   1.93517
   A101       1.92599   0.00000   0.00110  -0.00106   0.00005   1.92603
   A102       1.90082   0.00002  -0.00162   0.00190   0.00027   1.90109
   A103       1.90389   0.00000   0.00016  -0.00022  -0.00006   1.90383
   A104       1.88574  -0.00003   0.00044  -0.00091  -0.00048   1.88526
   A105       1.84982  -0.00001   0.00013  -0.00042  -0.00029   1.84953
   A106       1.96510   0.00003  -0.00007   0.00028   0.00022   1.96532
   A107       1.88571  -0.00001   0.00017  -0.00011   0.00006   1.88576
   A108       1.96250  -0.00002   0.00003   0.00005   0.00007   1.96258
   A109       1.91600   0.00001  -0.00054   0.00039  -0.00015   1.91584
   A110       1.88332  -0.00000   0.00026  -0.00018   0.00009   1.88340
   A111       1.97791  -0.00003   0.00050  -0.00060  -0.00010   1.97781
   A112       1.92369  -0.00000   0.00063  -0.00082  -0.00019   1.92350
   A113       1.87569  -0.00003   0.00078  -0.00050   0.00027   1.87597
   A114       1.92285  -0.00000  -0.00039   0.00029  -0.00010   1.92275
   A115       1.88669   0.00007  -0.00104   0.00118   0.00014   1.88683
   A116       1.87309  -0.00000  -0.00055   0.00055  -0.00000   1.87308
   A117       1.87552  -0.00001  -0.00110   0.00041  -0.00069   1.87483
   A118       1.93722   0.00003   0.00111  -0.00033   0.00079   1.93800
   A119       1.90965  -0.00001   0.00029  -0.00053  -0.00024   1.90941
   A120       2.03812   0.00000  -0.00033   0.00062   0.00029   2.03841
   A121       1.83786  -0.00000  -0.00018  -0.00002  -0.00020   1.83766
   A122       1.86049  -0.00002   0.00020  -0.00022  -0.00002   1.86047
   A123       1.93212  -0.00002  -0.00019   0.00030   0.00011   1.93223
   A124       1.72541   0.00000   0.00003  -0.00004  -0.00002   1.72539
   A125       1.95844   0.00002  -0.00011   0.00058   0.00047   1.95892
   A126       2.05745   0.00001   0.00061  -0.00090  -0.00029   2.05716
   A127       1.87808  -0.00002  -0.00037  -0.00007  -0.00044   1.87764
   A128       1.91103   0.00001   0.00007   0.00020   0.00027   1.91130
   A129       1.87386   0.00004  -0.00028   0.00056   0.00028   1.87414
   A130       1.94886   0.00003  -0.00037   0.00017  -0.00019   1.94867
   A131       1.94329   0.00001  -0.00009   0.00002  -0.00007   1.94322
   A132       1.89722  -0.00004   0.00049  -0.00036   0.00013   1.89735
   A133       1.89766  -0.00002   0.00006  -0.00020  -0.00014   1.89752
   A134       1.90167  -0.00002   0.00020  -0.00020  -0.00000   1.90167
   A135       1.86381   0.00002  -0.00043   0.00043   0.00000   1.86381
   A136       1.96023   0.00002  -0.00011   0.00018   0.00007   1.96030
   A137       1.93937   0.00003  -0.00066   0.00061  -0.00004   1.93932
   A138       1.90478  -0.00002   0.00050  -0.00048   0.00002   1.90480
   A139       1.90304  -0.00002   0.00045  -0.00040   0.00005   1.90309
   A140       1.89171  -0.00002   0.00027  -0.00037  -0.00010   1.89161
   A141       1.87599   0.00005  -0.00047   0.00070   0.00023   1.87622
   A142       1.96593   0.00001   0.00003  -0.00005  -0.00002   1.96591
   A143       1.94695   0.00001  -0.00009   0.00004  -0.00005   1.94690
   A144       1.88943  -0.00003   0.00017  -0.00025  -0.00008   1.88935
   A145       1.89837  -0.00002   0.00016  -0.00016  -0.00001   1.89836
   A146       1.88549  -0.00002   0.00021  -0.00030  -0.00009   1.88541
   A147       1.94309  -0.00001   0.00003  -0.00024  -0.00021   1.94288
   A148       1.96129   0.00003   0.00019   0.00005   0.00025   1.96153
   A149       1.87245   0.00005  -0.00062   0.00079   0.00017   1.87262
   A150       1.89391  -0.00002   0.00026  -0.00027  -0.00001   1.89390
   A151       1.89808  -0.00002   0.00011  -0.00019  -0.00008   1.89800
   A152       1.89349  -0.00003   0.00002  -0.00015  -0.00012   1.89337
   A153       1.92380  -0.00000  -0.00001  -0.00011  -0.00012   1.92368
   A154       1.91389   0.00002  -0.00011   0.00020   0.00010   1.91399
   A155       1.94517  -0.00000   0.00034  -0.00008   0.00026   1.94543
   A156       1.89234  -0.00001  -0.00009  -0.00007  -0.00016   1.89218
   A157       1.89347   0.00001  -0.00031   0.00018  -0.00013   1.89334
   A158       1.89411  -0.00001   0.00017  -0.00013   0.00004   1.89415
    D1        2.52221  -0.00001   0.00059  -0.00169  -0.00109   2.52112
    D2        0.39854  -0.00005  -0.00030  -0.00108  -0.00139   0.39715
    D3       -1.72097   0.00002  -0.00018  -0.00074  -0.00092  -1.72189
    D4        0.96016  -0.00003  -0.00011  -0.00009  -0.00020   0.95997
    D5       -1.20380  -0.00000  -0.00045   0.00060   0.00015  -1.20365
    D6        3.04349   0.00002  -0.00058   0.00068   0.00010   3.04359
    D7       -2.91322   0.00010  -0.00159   0.00372   0.00212  -2.91110
    D8        0.29169  -0.00007   0.00070  -0.00397  -0.00327   0.28842
    D9        1.66710   0.00002  -0.00041   0.00204   0.00163   1.66873
   D10       -0.51524   0.00002  -0.00038   0.00192   0.00154  -0.51370
   D11       -2.58051  -0.00001   0.00019   0.00115   0.00134  -2.57917
   D12       -2.57459  -0.00003  -0.00744  -0.00170  -0.00914  -2.58373
   D13        1.46070  -0.00005  -0.00699  -0.00257  -0.00956   1.45114
   D14       -0.58772  -0.00004  -0.00808  -0.00177  -0.00985  -0.59757
   D15        1.05977  -0.00007  -0.00463  -0.00310  -0.00773   1.05203
   D16       -1.06889  -0.00006  -0.00513  -0.00261  -0.00774  -1.07663
   D17        3.13458  -0.00008  -0.00487  -0.00298  -0.00784   3.12674
   D18        3.12179  -0.00003  -0.00024  -0.00152  -0.00177   3.12002
   D19       -1.08287  -0.00002  -0.00061  -0.00122  -0.00183  -1.08470
   D20        1.01534  -0.00004  -0.00064  -0.00141  -0.00205   1.01329
   D21       -1.54174  -0.00003  -0.00084  -0.00135  -0.00218  -1.54392
   D22        0.40484  -0.00004  -0.00107  -0.00086  -0.00193   0.40292
   D23        2.46286  -0.00002  -0.00086  -0.00040  -0.00126   2.46160
   D24       -2.83002  -0.00002  -0.00197  -0.00026  -0.00223  -2.83225
   D25        1.36576  -0.00002  -0.00225  -0.00005  -0.00230   1.36346
   D26       -0.75659  -0.00002  -0.00205  -0.00014  -0.00219  -0.75878
   D27        2.73863  -0.00000   0.00083  -0.00098  -0.00015   2.73848
   D28       -1.39219  -0.00002   0.00091  -0.00103  -0.00012  -1.39231
   D29        0.68586  -0.00001   0.00131  -0.00116   0.00015   0.68601
   D30       -3.11750  -0.00000   0.00019  -0.00001   0.00017  -3.11733
   D31        1.08595  -0.00000   0.00027  -0.00014   0.00013   1.08608
   D32       -1.03792   0.00001   0.00004   0.00025   0.00029  -1.03763
   D33        0.97565   0.00000   0.00060  -0.00096  -0.00036   0.97529
   D34        3.08130  -0.00002   0.00146  -0.00181  -0.00035   3.08095
   D35       -1.17002  -0.00002   0.00121  -0.00163  -0.00042  -1.17044
   D36       -2.99435  -0.00001   0.00416  -0.00070   0.00346  -2.99090
   D37        1.21088  -0.00001   0.00394  -0.00071   0.00323   1.21411
   D38       -0.91908  -0.00001   0.00401  -0.00058   0.00342  -0.91566
   D39       -0.64716  -0.00001   0.00098  -0.00069   0.00029  -0.64687
   D40       -2.64305  -0.00001   0.00048  -0.00036   0.00012  -2.64293
   D41        1.50220  -0.00001   0.00030  -0.00078  -0.00048   1.50172
   D42        2.79743   0.00000   0.00194  -0.00213  -0.00019   2.79724
   D43        0.80154   0.00000   0.00145  -0.00181  -0.00036   0.80118
   D44       -1.33639   0.00000   0.00127  -0.00223  -0.00096  -1.33736
   D45       -0.35264   0.00004   0.00014  -0.00067  -0.00053  -0.35317
   D46        1.71878   0.00002   0.00141  -0.00212  -0.00070   1.71807
   D47       -2.37870   0.00001   0.00059  -0.00147  -0.00087  -2.37957
   D48        2.47955   0.00002  -0.00074   0.00076   0.00003   2.47958
   D49       -1.73221   0.00001   0.00053  -0.00069  -0.00015  -1.73236
   D50        0.45350  -0.00000  -0.00029  -0.00004  -0.00032   0.45318
   D51        1.24406   0.00005  -0.00038   0.00132   0.00095   1.24501
   D52       -2.87087   0.00002  -0.00069   0.00177   0.00108  -2.86980
   D53       -0.68493  -0.00000   0.00170  -0.00083   0.00088  -0.68405
   D54       -1.59754   0.00003   0.00079  -0.00027   0.00052  -1.59702
   D55        0.57071   0.00000   0.00047   0.00017   0.00065   0.57135
   D56        2.75665  -0.00002   0.00287  -0.00242   0.00045   2.75710
   D57       -0.57983   0.00000  -0.00152   0.00052  -0.00100  -0.58084
   D58       -2.58469   0.00001  -0.00142   0.00083  -0.00059  -2.58528
   D59        1.49101  -0.00002  -0.00081  -0.00006  -0.00087   1.49014
   D60        1.43427  -0.00001  -0.00126   0.00022  -0.00105   1.43323
   D61       -0.57058  -0.00000  -0.00116   0.00053  -0.00063  -0.57121
   D62       -2.77807  -0.00003  -0.00055  -0.00036  -0.00091  -2.77898
   D63       -2.62033  -0.00000  -0.00109   0.00057  -0.00052  -2.62085
   D64        1.65800   0.00001  -0.00099   0.00088  -0.00011   1.65790
   D65       -0.54949  -0.00003  -0.00038  -0.00001  -0.00039  -0.54987
   D66        0.71029   0.00000   0.00122  -0.00110   0.00012   0.71041
   D67       -1.44372  -0.00002   0.00120  -0.00120   0.00000  -1.44372
   D68        2.74272  -0.00001   0.00122  -0.00127  -0.00005   2.74267
   D69       -1.30686   0.00001   0.00086  -0.00075   0.00011  -1.30674
   D70        2.82232  -0.00001   0.00084  -0.00084  -0.00001   2.82232
   D71        0.72558   0.00000   0.00086  -0.00092  -0.00006   0.72552
   D72        2.74392   0.00003   0.00021  -0.00077  -0.00057   2.74335
   D73        0.58991   0.00001   0.00019  -0.00087  -0.00068   0.58923
   D74       -1.50683   0.00002   0.00021  -0.00094  -0.00074  -1.50757
   D75        2.85861  -0.00000  -0.00061  -0.00019  -0.00079   2.85782
   D76        0.82008  -0.00000  -0.00161   0.00066  -0.00095   0.81913
   D77       -1.44776  -0.00003  -0.00048  -0.00046  -0.00095  -1.44870
   D78       -1.40994   0.00000  -0.00098  -0.00012  -0.00110  -1.41104
   D79        2.83471   0.00001  -0.00198   0.00072  -0.00125   2.83346
   D80        0.56688  -0.00002  -0.00085  -0.00040  -0.00125   0.56563
   D81        0.73109  -0.00002  -0.00053  -0.00017  -0.00070   0.73039
   D82       -1.30744  -0.00002  -0.00153   0.00067  -0.00086  -1.30830
   D83        2.70791  -0.00004  -0.00041  -0.00045  -0.00086   2.70705
   D84        3.02674  -0.00001  -0.00042   0.00054   0.00013   3.02687
   D85        0.84599  -0.00005   0.00020  -0.00071  -0.00051   0.84547
   D86       -1.32111   0.00003  -0.00293   0.00303   0.00010  -1.32101
   D87        0.92637   0.00001   0.00009   0.00024   0.00034   0.92671
   D88       -1.25439  -0.00002   0.00072  -0.00102  -0.00030  -1.25469
   D89        2.86170   0.00006  -0.00242   0.00273   0.00031   2.86201
   D90       -1.19215   0.00002  -0.00066   0.00083   0.00018  -1.19197
   D91        2.91028  -0.00001  -0.00004  -0.00043  -0.00046   2.90981
   D92        0.74319   0.00007  -0.00317   0.00332   0.00015   0.74333
   D93        2.90971  -0.00002   0.00072  -0.00091  -0.00020   2.90951
   D94       -1.27526   0.00001  -0.00137   0.00165   0.00028  -1.27498
   D95        0.81335  -0.00003  -0.00011  -0.00008  -0.00019   0.81317
   D96       -1.25945  -0.00001  -0.00005  -0.00049  -0.00054  -1.25999
   D97        0.83877   0.00002  -0.00214   0.00207  -0.00006   0.83871
   D98        2.92738  -0.00001  -0.00088   0.00035  -0.00053   2.92686
   D99        0.84512  -0.00002   0.00053  -0.00112  -0.00059   0.84453
   D100       2.94334   0.00001  -0.00155   0.00144  -0.00011   2.94323
   D101      -1.25123  -0.00002  -0.00029  -0.00029  -0.00058  -1.25181
   D102       1.17689   0.00002  -0.00014   0.00120   0.00106   1.17795
   D103      -2.91751   0.00005   0.00018   0.00157   0.00175  -2.91576
   D104      -0.85767   0.00003   0.00012   0.00163   0.00175  -0.85592
   D105      -0.96207  -0.00001   0.00047   0.00078   0.00124  -0.96083
   D106       1.22671   0.00002   0.00079   0.00114   0.00193   1.22864
   D107      -2.99663   0.00000   0.00073   0.00120   0.00193  -2.99470
   D108      -2.97997  -0.00002  -0.00015   0.00144   0.00130  -2.97868
   D109      -0.79119   0.00002   0.00018   0.00181   0.00199  -0.78920
   D110       1.26865  -0.00000   0.00012   0.00187   0.00199   1.27064
   D111      -1.02092  -0.00001   0.00122  -0.00081   0.00041  -1.02051
   D112      -3.10295  -0.00001   0.00141  -0.00079   0.00062  -3.10233
   D113       1.08256  -0.00000   0.00105  -0.00071   0.00034   1.08290
   D114       1.12166   0.00000   0.00056  -0.00081  -0.00025   1.12142
   D115      -0.96037   0.00001   0.00075  -0.00078  -0.00003  -0.96040
   D116      -3.05804   0.00001   0.00039  -0.00071  -0.00031  -3.05836
   D117      -3.13142  -0.00003   0.00152  -0.00183  -0.00031  -3.13173
   D118       1.06974  -0.00003   0.00171  -0.00181  -0.00010   1.06964
   D119      -1.02794  -0.00003   0.00136  -0.00173  -0.00038  -1.02832
   D120       3.06935  -0.00001  -0.00147   0.00100  -0.00047   3.06888
   D121      -1.13058  -0.00000  -0.00072   0.00048  -0.00024  -1.13082
   D122       0.99786  -0.00002  -0.00134   0.00065  -0.00069   0.99718
   D123      -1.10917  -0.00001  -0.00081   0.00033  -0.00048  -1.10965
   D124       0.97409  -0.00000  -0.00006  -0.00019  -0.00025   0.97384
   D125       3.10253  -0.00002  -0.00068  -0.00001  -0.00070   3.10184
   D126       0.85893  -0.00001  -0.00086   0.00042  -0.00045   0.85848
   D127       2.94219  -0.00001  -0.00012  -0.00010  -0.00022   2.94197
   D128      -1.21255  -0.00003  -0.00074   0.00007  -0.00066  -1.21322
   D129      -0.89797   0.00003   0.00059  -0.00100  -0.00041  -0.89838
   D130      -3.06907   0.00003  -0.00004  -0.00007  -0.00011  -3.06917
   D131       1.20055   0.00001  -0.00009  -0.00049  -0.00058   1.19997
   D132      -3.05131   0.00001   0.00101  -0.00145  -0.00045  -3.05176
   D133       1.06078   0.00000   0.00038  -0.00052  -0.00015   1.06063
   D134      -0.95279  -0.00001   0.00032  -0.00094  -0.00062  -0.95340
   D135       1.25068   0.00002   0.00050  -0.00096  -0.00046   1.25021
   D136      -0.92042   0.00001  -0.00013  -0.00003  -0.00017  -0.92058
   D137      -2.93398  -0.00000  -0.00019  -0.00045  -0.00064  -2.93462
   D138       1.56854   0.00008  -0.00072   0.00304   0.00232   1.57086
   D139      -0.52302   0.00008  -0.00056   0.00335   0.00280  -0.52022
   D140      -2.65994   0.00010   0.00050   0.00189   0.00239  -2.65755
   D141      -1.50761  -0.00010   0.00164  -0.00489  -0.00326  -1.51086
   D142       2.68402  -0.00010   0.00181  -0.00458  -0.00278   2.68124
   D143       0.54710  -0.00007   0.00286  -0.00604  -0.00318   0.54391
   D144       1.17282   0.00002   0.00008   0.00022   0.00030   1.17313
   D145      -0.95533   0.00001  -0.00026   0.00036   0.00010  -0.95523
   D146      -3.02415   0.00002  -0.00019   0.00038   0.00019  -3.02395
   D147      -3.05160  -0.00000   0.00002  -0.00026  -0.00025  -3.05184
   D148       1.10343  -0.00001  -0.00032  -0.00013  -0.00045   1.10298
   D149      -0.96538  -0.00001  -0.00025  -0.00010  -0.00036  -0.96574
   D150      -0.95477  -0.00001   0.00049  -0.00056  -0.00006  -0.95483
   D151      -3.08293  -0.00001   0.00016  -0.00042  -0.00026  -3.08319
   D152       1.13145  -0.00001   0.00022  -0.00040  -0.00017   1.13127
   D153       0.83857   0.00000  -0.00129  -0.00054  -0.00183   0.83674
   D154      -1.31891  -0.00001  -0.00048  -0.00132  -0.00179  -1.32070
   D155       2.91677   0.00000  -0.00020  -0.00150  -0.00170   2.91507
   D156      -1.19429  -0.00000  -0.00174  -0.00032  -0.00206  -1.19635
   D157       2.93142  -0.00002  -0.00093  -0.00109  -0.00202   2.92940
   D158       0.88391  -0.00000  -0.00065  -0.00127  -0.00192   0.88198
   D159       2.98259   0.00001  -0.00167   0.00000  -0.00167   2.98091
   D160       0.82511  -0.00000  -0.00086  -0.00077  -0.00164   0.82347
   D161      -1.22240   0.00001  -0.00059  -0.00096  -0.00154  -1.22394
   D162      -0.84393  -0.00003  -0.00136   0.00006  -0.00130  -0.84524
   D163       1.13217  -0.00002  -0.00032  -0.00096  -0.00128   1.13089
   D164      -2.92761   0.00001  -0.00121   0.00024  -0.00097  -2.92858
   D165      -2.92885  -0.00004  -0.00220   0.00098  -0.00122  -2.93007
   D166      -0.95275  -0.00003  -0.00116  -0.00004  -0.00119  -0.95394
   D167       1.27065   0.00001  -0.00204   0.00115  -0.00088   1.26977
   D168       1.21196  -0.00007  -0.00125  -0.00008  -0.00133   1.21063
   D169      -3.09513  -0.00006  -0.00021  -0.00110  -0.00131  -3.09643
   D170      -0.87172  -0.00003  -0.00109   0.00009  -0.00099  -0.87272
   D171       1.22766  -0.00003  -0.00064   0.00161   0.00098   1.22864
   D172      -0.78725  -0.00001  -0.00086   0.00138   0.00052  -0.78673
   D173      -2.84944  -0.00002  -0.00107   0.00093  -0.00014  -2.84958
   D174      -3.01119  -0.00002  -0.00092   0.00195   0.00103  -3.01016
   D175       1.25708   0.00000  -0.00114   0.00171   0.00057   1.25765
   D176      -0.80511  -0.00001  -0.00136   0.00127  -0.00009  -0.80519
   D177      -0.83135   0.00003  -0.00132   0.00269   0.00137  -0.82998
   D178      -2.84627   0.00005  -0.00154   0.00246   0.00091  -2.84536
   D179       1.37473   0.00004  -0.00176   0.00201   0.00026   1.37498
   D180       1.60896   0.00003   0.00173  -0.00047   0.00125   1.61022
   D181      -2.70692   0.00002   0.00200  -0.00088   0.00113  -2.70579
   D182      -0.53690   0.00002   0.00223  -0.00134   0.00089  -0.53601
   D183      -0.40125   0.00002   0.00017   0.00074   0.00091  -0.40034
   D184       1.56606   0.00002   0.00044   0.00034   0.00078   1.56684
   D185      -2.54711   0.00002   0.00067  -0.00012   0.00055  -2.54656
   D186      -2.62370  -0.00001   0.00126  -0.00059   0.00067  -2.62303
   D187      -0.65639  -0.00002   0.00153  -0.00099   0.00054  -0.65585
   D188       1.51362  -0.00002   0.00176  -0.00145   0.00031   1.51393
   D189      -0.38723   0.00001  -0.00031  -0.00048  -0.00079  -0.38802
   D190       1.68598  -0.00001  -0.00059  -0.00071  -0.00131   1.68467
   D191      -2.50896   0.00001  -0.00071  -0.00031  -0.00102  -2.50998
   D192      -2.39459  -0.00000  -0.00065  -0.00026  -0.00092  -2.39550
   D193      -0.32138  -0.00002  -0.00094  -0.00049  -0.00143  -0.32281
   D194       1.76687   0.00000  -0.00106  -0.00009  -0.00115   1.76572
   D195       2.00637   0.00001  -0.00132   0.00062  -0.00070   2.00568
   D196      -2.20360  -0.00000  -0.00161   0.00039  -0.00122  -2.20482
   D197      -0.11536   0.00002  -0.00173   0.00079  -0.00093  -0.11629
   D198       2.98959   0.00002  -0.00005   0.00073   0.00068   2.99028
   D199       0.90987   0.00004  -0.00012   0.00082   0.00070   0.91057
   D200      -1.24366   0.00006  -0.00014   0.00144   0.00130  -1.24236
   D201      -1.30736  -0.00000  -0.00007   0.00074   0.00067  -1.30669
   D202       2.89610   0.00001  -0.00014   0.00082   0.00068   2.89679
   D203       0.74257   0.00003  -0.00016   0.00144   0.00129   0.74385
   D204       0.62946  -0.00002   0.00122  -0.00053   0.00070   0.63016
   D205      -1.45026  -0.00001   0.00115  -0.00044   0.00071  -1.44955
   D206       2.67939   0.00001   0.00114   0.00018   0.00131   2.68070
   D207      -0.96367  -0.00001   0.00004   0.00111   0.00115  -0.96252
   D208       1.18575   0.00001   0.00021   0.00107   0.00128   1.18703
   D209      -3.07743  -0.00000   0.00014   0.00111   0.00125  -3.07618
   D210       1.08822   0.00001  -0.00012   0.00130   0.00118   1.08940
   D211      -3.04555   0.00003   0.00005   0.00127   0.00132  -3.04423
   D212      -1.02554   0.00002  -0.00002   0.00130   0.00128  -1.02426
   D213      -3.03429  -0.00003   0.00022   0.00090   0.00112  -3.03318
   D214      -0.88488  -0.00001   0.00039   0.00086   0.00125  -0.88363
   D215       1.13513  -0.00003   0.00032   0.00090   0.00121   1.13634
   D216       1.03736  -0.00004   0.00008  -0.00114  -0.00106   1.03630
   D217      -1.08160  -0.00006   0.00116  -0.00262  -0.00146  -1.08306
   D218      -3.13602  -0.00003   0.00147  -0.00248  -0.00101  -3.13703
   D219      -1.00646  -0.00000  -0.00019  -0.00066  -0.00085  -1.00731
   D220      -3.12542  -0.00002   0.00089  -0.00214  -0.00125  -3.12667
   D221       1.10334   0.00001   0.00120  -0.00200  -0.00080   1.10255
   D222      -3.13183  -0.00001  -0.00139   0.00067  -0.00072  -3.13255
   D223       1.03239  -0.00003  -0.00031  -0.00081  -0.00112   1.03127
   D224      -1.02203   0.00000  -0.00000  -0.00067  -0.00067  -1.02270
   D225      -1.11417   0.00004  -0.00012   0.00196   0.00184  -1.11233
   D226       1.05025   0.00001   0.00078   0.00066   0.00145   1.05170
   D227       3.09200   0.00004  -0.00069   0.00216   0.00147   3.09347
   D228       0.92410   0.00001   0.00063   0.00118   0.00180   0.92591
   D229       3.08853  -0.00002   0.00153  -0.00012   0.00141   3.08994
   D230      -1.15291   0.00001   0.00005   0.00138   0.00143  -1.15148
   D231       3.07679  -0.00000   0.00100   0.00034   0.00134   3.07812
   D232      -1.04197  -0.00003   0.00190  -0.00096   0.00094  -1.04103
   D233       0.99977   0.00000   0.00042   0.00054   0.00096   1.00074
   D234       2.36587  -0.00003   0.00168  -0.00233  -0.00066   2.36521
   D235      -1.81254  -0.00001   0.00050  -0.00082  -0.00032  -1.81286
   D236       0.25333  -0.00001   0.00004  -0.00054  -0.00050   0.25282
   D237       0.11906  -0.00000   0.00244  -0.00214   0.00030   0.11936
   D238       2.22384   0.00002   0.00127  -0.00063   0.00064   2.22448
   D239      -1.99348   0.00001   0.00081  -0.00035   0.00046  -1.99303
   D240      -1.87049  -0.00002   0.00223  -0.00233  -0.00009  -1.87058
   D241       0.23428   0.00000   0.00106  -0.00081   0.00025   0.23453
   D242       2.30015  -0.00000   0.00060  -0.00053   0.00006   2.30021
   D243      -0.45458  -0.00001   0.00163  -0.00083   0.00080  -0.45379
   D244      -2.52831  -0.00002   0.00143  -0.00081   0.00061  -2.52769
   D245       1.62439  -0.00002   0.00139  -0.00066   0.00073   1.62512
   D246      -2.59496   0.00001   0.00157  -0.00062   0.00095  -2.59401
   D247       1.61451  -0.00000   0.00137  -0.00060   0.00076   1.61527
   D248      -0.51598  -0.00001   0.00133  -0.00045   0.00088  -0.51510
   D249       1.62467   0.00002   0.00083  -0.00010   0.00073   1.62540
   D250      -0.44905   0.00001   0.00063  -0.00008   0.00054  -0.44851
   D251      -2.57954   0.00000   0.00059   0.00007   0.00066  -2.57888
   D252      -1.75977   0.00002   0.00003   0.00124   0.00127  -1.75850
   D253       0.32842   0.00001   0.00017   0.00093   0.00110   0.32952
   D254       2.44397   0.00001  -0.00031   0.00132   0.00102   2.44499
   D255       2.55656   0.00003  -0.00025   0.00136   0.00112   2.55767
   D256      -1.63844   0.00002  -0.00011   0.00106   0.00095  -1.63749
   D257       0.47711   0.00003  -0.00059   0.00145   0.00086   0.47798
   D258       0.39345   0.00002  -0.00065   0.00167   0.00102   0.39447
   D259       2.48164   0.00001  -0.00051   0.00136   0.00085   2.48249
   D260      -1.68599   0.00001  -0.00099   0.00176   0.00077  -1.68523
         Item               Value     Threshold  Converged?
 Maximum Force            0.000302     0.000450     YES
 RMS     Force            0.000038     0.000300     YES
 Maximum Displacement     0.035912     0.001800     NO 
 RMS     Displacement     0.003601     0.001200     NO 
 Predicted change in Energy=-5.236431D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C25H39NO9
 Framework group  C1[X(C25H39NO9)]
 Deg. of freedom   216
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -0.331799   -2.502875    1.469892
      2          1           0       -0.970422   -3.091627    1.028182
      3          8           0        5.270006   -1.117205   -0.821468
      4          1           0        5.366929   -0.928784    0.129630
      5          8           0        2.179548    0.648223    1.612125
      6          8           0        0.789011    3.392983   -0.164645
      7          8           0       -1.756077   -2.582774   -0.745080
      8          1           0       -0.988356   -2.748631   -1.321693
      9          8           0        0.899017   -2.520528   -1.210104
     10          8           0       -4.646753    0.296164    1.199199
     11          8           0       -3.869863   -0.490366   -1.905793
     12          8           0        4.187444   -0.225790    1.555607
     13          7           0       -0.068829   -0.190798    1.516368
     14          6           0       -2.805872   -1.063752    0.686039
     15          1           0       -3.615185   -1.582366    0.158840
     16          1           0       -2.692737   -1.551469    1.665042
     17          6           0        0.784183    1.013911   -0.412035
     18          6           0       -0.439724   -0.241820    2.926076
     19          1           0       -1.347840   -0.850164    3.024001
     20          1           0       -0.718105    0.786350    3.219792
     21          6           0       -2.807567    0.374011   -1.648189
     22          1           0       -2.674151    1.042680   -2.526022
     23          6           0        3.183241    0.088684    0.950954
     24          6           0        2.962409    2.458890   -0.655604
     25          1           0        3.197347    2.611781    0.410309
     26          1           0        3.330894    3.349747   -1.190521
     27          6           0       -0.244674   -1.359756    0.659825
     28          6           0       -1.557695   -1.283658   -0.183300
     29          6           0       -0.651005    1.060150   -1.010839
     30          1           0       -0.491392    1.475431   -2.018605
     31          6           0        0.782300    0.846427    1.107546
     32          1           0        0.517197    1.776394    1.623930
     33          6           0        3.059252   -0.065660   -0.564668
     34          6           0        1.029872   -1.518239   -0.221554
     35          1           0        1.769905   -1.865281    0.520618
     36          6           0       -1.688583    1.985742   -0.309127
     37          1           0       -1.427353    2.206058    0.734255
     38          1           0       -1.742683    2.954614   -0.826829
     39          6           0        3.639032    1.213188   -1.197335
     40          1           0        4.723963    1.241470   -1.019729
     41          1           0        3.492154    1.141662   -2.290843
     42          6           0       -3.027595    1.237699   -0.402475
     43          1           0       -3.876446    1.924749   -0.537281
     44          6           0        1.562162   -0.228127   -0.901895
     45          1           0        1.449104   -0.345978   -1.991650
     46          6           0       -3.279106    0.375442    0.860069
     47          1           0       -2.742506    0.846411    1.706566
     48          6           0        3.896386   -1.273330   -1.041833
     49          1           0        3.535564   -2.200854   -0.561046
     50          1           0        3.745877   -1.386825   -2.128672
     51          6           0        1.453977    2.354612   -0.841206
     52          1           0        1.262046    2.442043   -1.929594
     53          6           0       -1.428825   -0.243441   -1.313004
     54          1           0       -0.976623   -0.748777   -2.180371
     55          6           0       -3.737270   -1.240942   -3.080057
     56          1           0       -4.694762   -1.757425   -3.250182
     57          1           0       -2.936431   -1.998367   -2.991880
     58          1           0       -3.523539   -0.590305   -3.953176
     59          6           0        1.256815   -3.839128   -0.852140
     60          1           0        1.401415   -4.395116   -1.790649
     61          1           0        0.475222   -4.337500   -0.253094
     62          1           0        2.199255   -3.853261   -0.276060
     63          6           0       -5.142202    1.410440    1.880175
     64          1           0       -6.202202    1.215574    2.107094
     65          1           0       -5.080966    2.340294    1.278796
     66          1           0       -4.598581    1.581035    2.832740
     67          6           0        0.712035    4.609583   -0.850655
     68          1           0        0.168358    4.497385   -1.810811
     69          1           0        1.710740    5.039486   -1.060272
     70          1           0        0.157267    5.311979   -0.209948
     71          6           0        0.628367   -0.778457    3.878476
     72          1           0        0.919663   -1.800167    3.587089
     73          1           0        0.227229   -0.809995    4.906892
     74          1           0        1.528202   -0.144132    3.873262
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.1879111           0.1083313           0.0973366
 Standard basis: def2SVPP (5D, 7F)
 There are   603 symmetry adapted cartesian basis functions of A   symmetry.
 There are   568 symmetry adapted basis functions of A   symmetry.
   568 basis functions,  1031 primitive gaussians,   603 cartesian basis functions
   134 alpha electrons      134 beta electrons
       nuclear repulsion energy      4769.4756595316 Hartrees.
 NAtoms=   74 NActive=   74 NUniq=   74 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Nuclear repulsion after empirical dispersion term =     4769.3787226571 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : C-PCM.
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : On-the-fly selection.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   74.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Chloroform, Eps=   4.711300 Eps(inf)=   2.090627
 ------------------------------------------------------------------------------
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   41616 NPrTT=  166748 LenC2=   38218 LenP2D=  100320.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   568 RedAO= T EigKep=  3.05D-04  NBF=   568
 NBsUse=   568 1.00D-06 EigRej= -1.00D+00 NBFU=   568
 Initial guess from the checkpoint file:  "checkpoint.chk"
 B after Tr=     0.000000   -0.000000   -0.000000
         Rot=    1.000000    0.000331    0.000157    0.000375 Ang=   0.06 deg.
 ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor= 4639 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor= 4639 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Inv3:  Mode=1 IEnd=    42277548.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.11D-15 for   3722.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.66D-15 for   3722    907.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.11D-15 for   3722.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.58D-15 for   2028    499.
 Error on total polarization charges =  0.00895
 SCF Done:  E(RwB97XD) =  -1706.07876339     A.U. after    8 cycles
            NFock=  8  Conv=0.90D-08     -V/T= 2.0094
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   41616 NPrTT=  166748 LenC2=   38218 LenP2D=  100320.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8          -0.000043451   -0.000101227    0.000103307
      2        1           0.000016940   -0.000009658   -0.000164757
      3        8           0.000137151   -0.000122590   -0.000245549
      4        1           0.000022843    0.000110588    0.000109715
      5        8          -0.000241825   -0.000062026   -0.000035695
      6        8          -0.000054155   -0.000055044   -0.000051758
      7        8           0.000324654    0.000237293    0.000089579
      8        1          -0.000140862   -0.000150471    0.000027820
      9        8          -0.000123006   -0.000005166    0.000010836
     10        8           0.000027488   -0.000016506    0.000032137
     11        8           0.000026019   -0.000005560    0.000004529
     12        8           0.000044253   -0.000037589    0.000091382
     13        7          -0.000012460    0.000015341    0.000017042
     14        6          -0.000047222   -0.000068107   -0.000139383
     15        1           0.000036196    0.000059083    0.000001160
     16        1           0.000012714   -0.000078761   -0.000040666
     17        6          -0.000033988   -0.000008257   -0.000006813
     18        6          -0.000068897   -0.000007706    0.000021039
     19        1           0.000026694   -0.000005221    0.000029353
     20        1          -0.000009810    0.000015331   -0.000005317
     21        6          -0.000016785    0.000006214   -0.000082306
     22        1           0.000013708   -0.000009063    0.000009090
     23        6           0.000022567    0.000241608   -0.000129927
     24        6          -0.000050671   -0.000050781   -0.000053942
     25        1          -0.000003576   -0.000001590    0.000018532
     26        1           0.000003756    0.000006901    0.000009531
     27        6          -0.000031434   -0.000035352   -0.000023556
     28        6          -0.000052681    0.000004801   -0.000018603
     29        6          -0.000019495    0.000081512    0.000073918
     30        1           0.000043807   -0.000038813    0.000027842
     31        6           0.000088511   -0.000002486    0.000097782
     32        1           0.000086323    0.000045472   -0.000033813
     33        6          -0.000015199   -0.000009018    0.000080088
     34        6           0.000051685   -0.000030251   -0.000111291
     35        1          -0.000029700   -0.000016202   -0.000043944
     36        6           0.000062208   -0.000182205   -0.000093416
     37        1           0.000013255    0.000037178    0.000007125
     38        1          -0.000024245    0.000059307    0.000018396
     39        6           0.000012553   -0.000029183    0.000009512
     40        1          -0.000006228    0.000012861   -0.000013837
     41        1           0.000004827   -0.000022733    0.000006615
     42        6          -0.000004310    0.000100140    0.000056686
     43        1           0.000005067   -0.000018296    0.000039936
     44        6          -0.000059610    0.000030209    0.000067603
     45        1           0.000005033    0.000011487    0.000011542
     46        6           0.000048464   -0.000015500   -0.000071744
     47        1           0.000036072   -0.000000213    0.000101854
     48        6          -0.000059775    0.000029955    0.000068393
     49        1          -0.000006871   -0.000008255    0.000015315
     50        1          -0.000043877   -0.000046036   -0.000002974
     51        6           0.000064301    0.000124211    0.000034473
     52        1           0.000010905   -0.000043039   -0.000024428
     53        6          -0.000093931    0.000042462   -0.000051407
     54        1           0.000004369   -0.000015554   -0.000008023
     55        6           0.000012322    0.000029042    0.000103312
     56        1          -0.000029220    0.000003263   -0.000004851
     57        1          -0.000002386   -0.000024784   -0.000032981
     58        1          -0.000001615    0.000009784   -0.000020934
     59        6           0.000026024    0.000000579    0.000067432
     60        1          -0.000003974    0.000016994    0.000011827
     61        1           0.000012001   -0.000009829    0.000020525
     62        1           0.000000672   -0.000010667   -0.000046121
     63        6          -0.000033632   -0.000007922   -0.000032521
     64        1          -0.000000441   -0.000004765    0.000014505
     65        1           0.000003446    0.000023371    0.000009187
     66        1           0.000019250    0.000002703    0.000006575
     67        6           0.000004763    0.000041214   -0.000007525
     68        1          -0.000019337   -0.000009374    0.000009975
     69        1           0.000017589   -0.000004333    0.000039611
     70        1           0.000021529    0.000004748   -0.000017469
     71        6          -0.000026189   -0.000009804   -0.000019224
     72        1           0.000029089    0.000018264    0.000023335
     73        1          -0.000003164   -0.000015818    0.000031723
     74        1           0.000014977   -0.000016163    0.000004639
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000324654 RMS     0.000063165

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000229976 RMS     0.000037795
 Search for a local minimum.
 Step number  14 out of a maximum of  444
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    6    7    8    9   10
                                                     11   12   13   14
 DE= -2.97D-06 DEPred=-5.24D-06 R= 5.66D-01
 TightC=F SS=  1.41D+00  RLast= 2.81D-02 DXNew= 1.8675D+00 8.4450D-02
 Trust test= 5.66D-01 RLast= 2.81D-02 DXMaxT set to 1.11D+00
 ITU=  1  1  0  1  0  1  1  0  1  1  0  0  1  0
     Eigenvalues ---    0.00233   0.00354   0.00456   0.00581   0.00646
     Eigenvalues ---    0.00666   0.00698   0.00775   0.00881   0.01119
     Eigenvalues ---    0.01198   0.01218   0.01257   0.01286   0.01333
     Eigenvalues ---    0.01366   0.01387   0.01417   0.01428   0.01451
     Eigenvalues ---    0.01536   0.01592   0.01661   0.01963   0.02201
     Eigenvalues ---    0.02291   0.02434   0.02709   0.02942   0.03101
     Eigenvalues ---    0.03127   0.03335   0.03736   0.03769   0.03968
     Eigenvalues ---    0.04013   0.04073   0.04098   0.04277   0.04364
     Eigenvalues ---    0.04473   0.04530   0.04588   0.04713   0.04765
     Eigenvalues ---    0.04811   0.04870   0.04971   0.05040   0.05201
     Eigenvalues ---    0.05273   0.05313   0.05320   0.05391   0.05454
     Eigenvalues ---    0.05539   0.05588   0.05600   0.05671   0.05788
     Eigenvalues ---    0.05820   0.05868   0.06028   0.06132   0.06361
     Eigenvalues ---    0.06883   0.07019   0.07095   0.07114   0.07288
     Eigenvalues ---    0.07389   0.07408   0.07780   0.07812   0.07940
     Eigenvalues ---    0.08113   0.08320   0.08575   0.08749   0.08848
     Eigenvalues ---    0.08980   0.09056   0.09602   0.09923   0.09950
     Eigenvalues ---    0.09956   0.10002   0.10036   0.10214   0.10335
     Eigenvalues ---    0.10434   0.10454   0.10491   0.10504   0.10749
     Eigenvalues ---    0.11149   0.11192   0.11768   0.11796   0.12116
     Eigenvalues ---    0.13023   0.13220   0.14149   0.14324   0.14789
     Eigenvalues ---    0.15156   0.15392   0.15953   0.15965   0.15991
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16001   0.16002   0.16009   0.16016
     Eigenvalues ---    0.16062   0.16217   0.16417   0.16985   0.17637
     Eigenvalues ---    0.17991   0.18946   0.19030   0.19206   0.21147
     Eigenvalues ---    0.22014   0.22124   0.22419   0.22872   0.23890
     Eigenvalues ---    0.24185   0.24950   0.25002   0.25077   0.25161
     Eigenvalues ---    0.25357   0.25681   0.25791   0.25878   0.26188
     Eigenvalues ---    0.26521   0.26575   0.26990   0.27188   0.27718
     Eigenvalues ---    0.27999   0.28116   0.28218   0.28377   0.29138
     Eigenvalues ---    0.29657   0.29801   0.30110   0.30740   0.31913
     Eigenvalues ---    0.34630   0.34777   0.35768   0.38095   0.39445
     Eigenvalues ---    0.39980   0.40600   0.41043   0.41535   0.41853
     Eigenvalues ---    0.42304   0.42496   0.42723   0.43412   0.44833
     Eigenvalues ---    0.45133   0.51100   0.51298   0.51374   0.51381
     Eigenvalues ---    0.51388   0.51393   0.51403   0.51489   0.51764
     Eigenvalues ---    0.53273   0.53334   0.53337   0.53370   0.53375
     Eigenvalues ---    0.53377   0.53379   0.53390   0.53396   0.53467
     Eigenvalues ---    0.53636   0.53862   0.54317   0.55154   0.55430
     Eigenvalues ---    0.55438   0.55445   0.55456   0.55480   0.55482
     Eigenvalues ---    0.55492   0.55509   0.55514   0.55518   0.55525
     Eigenvalues ---    0.55559   0.55796   0.70735   0.96825   1.00819
     Eigenvalues ---    1.00976
 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:    14   13   12   11   10    9    8    7    6
 RFO step:  Lambda=-5.39055705D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    1.02732    0.42762   -0.23968   -0.20188   -0.02477
                  RFO-DIIS coefs:   -0.00758    0.00201    0.00880    0.00816
 Iteration  1 RMS(Cart)=  0.00167821 RMS(Int)=  0.00000442
 Iteration  2 RMS(Cart)=  0.00000483 RMS(Int)=  0.00000070
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000070
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.84147   0.00015  -0.00006   0.00027   0.00021   1.84168
    R2        2.65271  -0.00006   0.00017  -0.00025  -0.00008   2.65263
    R3        1.84138   0.00015  -0.00001   0.00024   0.00022   1.84160
    R4        2.64546  -0.00018   0.00029  -0.00051  -0.00022   2.64524
    R5        2.50532  -0.00012  -0.00006  -0.00007  -0.00013   2.50518
    R6        2.83219   0.00012  -0.00035   0.00076   0.00041   2.83260
    R7        2.65782  -0.00005  -0.00023   0.00006  -0.00017   2.65765
    R8        2.64335   0.00000  -0.00022   0.00020  -0.00002   2.64333
    R9        1.84128   0.00019   0.00008   0.00024   0.00032   1.84160
   R10        2.70082  -0.00014   0.00028  -0.00041  -0.00013   2.70070
   R11        2.67177  -0.00006   0.00025  -0.00015   0.00010   2.67187
   R12        2.66904  -0.00005  -0.00006   0.00004  -0.00001   2.66903
   R13        2.66696   0.00001  -0.00014   0.00012  -0.00002   2.66694
   R14        2.63941  -0.00001  -0.00019   0.00019  -0.00001   2.63940
   R15        2.63343  -0.00003  -0.00011   0.00007  -0.00004   2.63339
   R16        2.64551  -0.00004  -0.00015   0.00012  -0.00003   2.64548
   R17        2.29345  -0.00001   0.00015  -0.00009   0.00006   2.29350
   R18        2.75631   0.00003  -0.00013   0.00021   0.00008   2.75639
   R19        2.75864   0.00012  -0.00015   0.00033   0.00018   2.75883
   R20        2.65060  -0.00009  -0.00002  -0.00008  -0.00010   2.65050
   R21        2.07172   0.00003  -0.00015   0.00013  -0.00002   2.07169
   R22        2.07794  -0.00008   0.00005  -0.00010  -0.00005   2.07789
   R23        2.90432  -0.00003   0.00018  -0.00013   0.00005   2.90437
   R24        2.88176   0.00010  -0.00008   0.00029   0.00021   2.88197
   R25        2.94001   0.00004  -0.00007   0.00014   0.00006   2.94007
   R26        2.88898  -0.00003  -0.00000   0.00005   0.00004   2.88902
   R27        2.92014   0.00003  -0.00001  -0.00000  -0.00002   2.92013
   R28        2.94597  -0.00004  -0.00001  -0.00004  -0.00005   2.94592
   R29        2.07384  -0.00001  -0.00010   0.00003  -0.00007   2.07377
   R30        2.08804  -0.00001  -0.00007   0.00004  -0.00004   2.08800
   R31        2.88817  -0.00001  -0.00012   0.00009  -0.00003   2.88813
   R32        2.10049   0.00001  -0.00006   0.00003  -0.00003   2.10046
   R33        2.89454   0.00001  -0.00003   0.00010   0.00007   2.89460
   R34        2.92421   0.00002  -0.00024   0.00028   0.00003   2.92424
   R35        2.88844   0.00006  -0.00006   0.00013   0.00007   2.88851
   R36        2.08277   0.00001  -0.00006   0.00006  -0.00001   2.08276
   R37        2.08345  -0.00000  -0.00014   0.00006  -0.00008   2.08338
   R38        2.86782  -0.00002  -0.00004   0.00007   0.00003   2.86785
   R39        2.87877   0.00005  -0.00014   0.00022   0.00008   2.87885
   R40        2.95226   0.00014   0.00020  -0.00008   0.00013   2.95238
   R41        2.94362   0.00006   0.00010  -0.00008   0.00002   2.94363
   R42        2.91220  -0.00005   0.00021  -0.00037  -0.00016   2.91204
   R43        2.08173   0.00004  -0.00011   0.00010  -0.00001   2.08171
   R44        2.94318   0.00002  -0.00024   0.00008  -0.00016   2.94301
   R45        2.92490   0.00005  -0.00026   0.00018  -0.00007   2.92483
   R46        2.07162   0.00002  -0.00007   0.00008   0.00001   2.07163
   R47        2.91034   0.00005  -0.00004   0.00009   0.00005   2.91039
   R48        2.91618  -0.00003   0.00009  -0.00017  -0.00007   2.91611
   R49        2.91958  -0.00000   0.00005  -0.00004   0.00001   2.91959
   R50        2.08634   0.00000  -0.00012   0.00006  -0.00006   2.08628
   R51        2.93400  -0.00000  -0.00009  -0.00002  -0.00011   2.93389
   R52        2.07477   0.00002  -0.00010   0.00007  -0.00003   2.07474
   R53        2.07840  -0.00005  -0.00004  -0.00002  -0.00006   2.07834
   R54        2.90381  -0.00000  -0.00009   0.00002  -0.00007   2.90374
   R55        2.07820  -0.00001  -0.00005   0.00003  -0.00002   2.07818
   R56        2.08936   0.00001  -0.00009   0.00006  -0.00003   2.08934
   R57        2.07935   0.00001  -0.00005   0.00005  -0.00000   2.07935
   R58        2.92802  -0.00005  -0.00010  -0.00009  -0.00019   2.92783
   R59        2.08233  -0.00001  -0.00005   0.00000  -0.00004   2.08229
   R60        2.09266   0.00008  -0.00017   0.00016  -0.00001   2.09265
   R61        2.08868  -0.00001  -0.00002   0.00001  -0.00001   2.08867
   R62        2.08449   0.00002  -0.00007   0.00006  -0.00001   2.08448
   R63        2.09502   0.00005  -0.00002   0.00008   0.00007   2.09508
   R64        2.08057   0.00001  -0.00002   0.00004   0.00002   2.08059
   R65        2.08084  -0.00001  -0.00009   0.00006  -0.00003   2.08081
   R66        2.08967   0.00001  -0.00015   0.00009  -0.00006   2.08961
   R67        2.09695  -0.00001  -0.00014   0.00005  -0.00008   2.09687
   R68        2.07941  -0.00002  -0.00010   0.00005  -0.00005   2.07936
   R69        2.08566  -0.00001  -0.00015   0.00007  -0.00009   2.08557
   R70        2.08750  -0.00002  -0.00011   0.00005  -0.00006   2.08744
   R71        2.08133  -0.00001  -0.00010   0.00006  -0.00004   2.08129
   R72        2.09584  -0.00001  -0.00016   0.00006  -0.00010   2.09574
   R73        2.09752  -0.00001  -0.00016   0.00007  -0.00009   2.09743
   R74        2.09587  -0.00001  -0.00014   0.00006  -0.00008   2.09579
   R75        2.09254   0.00001  -0.00018   0.00009  -0.00009   2.09245
   R76        2.08010   0.00000  -0.00010   0.00008  -0.00002   2.08008
   R77        2.08183  -0.00004  -0.00005   0.00002  -0.00003   2.08181
   R78        2.08688   0.00000  -0.00009   0.00006  -0.00003   2.08686
   R79        2.08050   0.00001  -0.00008   0.00006  -0.00002   2.08048
    A1        1.84533  -0.00003  -0.00006  -0.00010  -0.00016   1.84517
    A2        1.84711  -0.00010   0.00034  -0.00072  -0.00038   1.84673
    A3        2.20647   0.00001   0.00005   0.00001   0.00006   2.20654
    A4        2.01776   0.00013   0.00017   0.00033   0.00050   2.01826
    A5        1.85248  -0.00013   0.00055  -0.00085  -0.00030   1.85218
    A6        2.05012  -0.00012   0.00014  -0.00039  -0.00025   2.04987
    A7        1.99995   0.00003   0.00015   0.00002   0.00017   2.00011
    A8        1.99919  -0.00000   0.00013  -0.00009   0.00005   1.99924
    A9        2.10418   0.00023  -0.00047   0.00082   0.00035   2.10453
   A10        2.05090  -0.00023   0.00053  -0.00074  -0.00020   2.05069
   A11        2.08774  -0.00000   0.00002  -0.00005  -0.00003   2.08771
   A12        1.86950  -0.00001   0.00006  -0.00019  -0.00013   1.86937
   A13        1.83365   0.00005  -0.00075   0.00079   0.00004   1.83369
   A14        1.84652  -0.00003  -0.00022   0.00010  -0.00013   1.84639
   A15        1.93541  -0.00004   0.00050  -0.00061  -0.00010   1.93531
   A16        1.92721   0.00002   0.00006  -0.00005   0.00001   1.92722
   A17        2.03937   0.00002   0.00024   0.00003   0.00028   2.03965
   A18        1.96567   0.00000  -0.00013   0.00027   0.00014   1.96581
   A19        1.94583   0.00002   0.00021  -0.00025  -0.00004   1.94579
   A20        1.83882  -0.00002  -0.00003  -0.00014  -0.00017   1.83865
   A21        1.80047   0.00000  -0.00013   0.00016   0.00003   1.80050
   A22        1.94807  -0.00000  -0.00002   0.00001  -0.00001   1.94806
   A23        1.96889   0.00000   0.00010  -0.00004   0.00006   1.96895
   A24        1.89236   0.00002  -0.00009   0.00021   0.00012   1.89248
   A25        1.86338  -0.00001  -0.00001  -0.00004  -0.00006   1.86333
   A26        2.02289  -0.00001  -0.00006   0.00016   0.00010   2.02299
   A27        1.85836  -0.00001   0.00009  -0.00018  -0.00008   1.85828
   A28        1.90504   0.00004  -0.00020   0.00028   0.00007   1.90511
   A29        1.91468  -0.00003   0.00029  -0.00045  -0.00017   1.91452
   A30        1.89510   0.00003  -0.00005   0.00020   0.00015   1.89525
   A31        1.97206  -0.00002   0.00010  -0.00035  -0.00025   1.97181
   A32        2.06206  -0.00002  -0.00009  -0.00013  -0.00021   2.06185
   A33        1.89686  -0.00001   0.00019  -0.00010   0.00009   1.89696
   A34        1.87985  -0.00001  -0.00006   0.00021   0.00014   1.88000
   A35        1.74855   0.00002  -0.00006   0.00016   0.00010   1.74865
   A36        2.07981  -0.00005   0.00002  -0.00012  -0.00010   2.07971
   A37        2.06657  -0.00000  -0.00005  -0.00000  -0.00005   2.06653
   A38        2.13527   0.00005  -0.00008   0.00013   0.00005   2.13532
   A39        1.86073  -0.00001  -0.00004  -0.00001  -0.00005   1.86068
   A40        1.94342  -0.00000   0.00003  -0.00008  -0.00004   1.94338
   A41        1.91601  -0.00000   0.00018  -0.00006   0.00011   1.91612
   A42        1.91883   0.00001  -0.00023   0.00002  -0.00021   1.91862
   A43        1.90407   0.00000   0.00012   0.00002   0.00014   1.90421
   A44        1.91963  -0.00001  -0.00005   0.00010   0.00005   1.91968
   A45        1.89754   0.00004   0.00007   0.00019   0.00027   1.89781
   A46        1.87438   0.00001   0.00001  -0.00015  -0.00014   1.87423
   A47        1.86968  -0.00007   0.00014  -0.00037  -0.00023   1.86945
   A48        1.95939  -0.00003  -0.00027   0.00019  -0.00008   1.95931
   A49        1.89115  -0.00001  -0.00028   0.00025  -0.00003   1.89112
   A50        1.96847   0.00005   0.00035  -0.00014   0.00021   1.96868
   A51        1.81282  -0.00006   0.00005  -0.00031  -0.00026   1.81256
   A52        1.85930   0.00003  -0.00013   0.00008  -0.00005   1.85925
   A53        1.91454   0.00001   0.00044  -0.00039   0.00006   1.91460
   A54        1.96522   0.00007  -0.00050   0.00075   0.00024   1.96546
   A55        1.96708  -0.00001   0.00011  -0.00011   0.00000   1.96708
   A56        1.93716  -0.00004   0.00004  -0.00006  -0.00002   1.93714
   A57        1.80251  -0.00000   0.00007  -0.00011  -0.00004   1.80247
   A58        2.04745   0.00003  -0.00027   0.00038   0.00012   2.04757
   A59        2.11027  -0.00001   0.00010  -0.00011  -0.00001   2.11026
   A60        1.85945  -0.00003   0.00024  -0.00055  -0.00031   1.85914
   A61        1.78413   0.00002  -0.00027   0.00032   0.00004   1.78418
   A62        1.82730  -0.00002   0.00014  -0.00002   0.00012   1.82742
   A63        1.94958  -0.00004   0.00017  -0.00022  -0.00004   1.94954
   A64        1.92622  -0.00000  -0.00004  -0.00011  -0.00015   1.92607
   A65        1.75082   0.00006  -0.00112   0.00148   0.00037   1.75119
   A66        1.95139   0.00002   0.00012  -0.00010   0.00002   1.95141
   A67        1.92120  -0.00003   0.00033  -0.00065  -0.00032   1.92088
   A68        1.95581  -0.00000   0.00044  -0.00028   0.00016   1.95597
   A69        1.86811   0.00003   0.00009   0.00010   0.00019   1.86830
   A70        1.88180  -0.00001  -0.00013   0.00013  -0.00000   1.88180
   A71        1.91902   0.00002  -0.00029   0.00037   0.00008   1.91910
   A72        1.94214  -0.00000  -0.00007  -0.00007  -0.00014   1.94200
   A73        1.89465  -0.00002   0.00003  -0.00001   0.00003   1.89468
   A74        1.95614  -0.00001   0.00035  -0.00049  -0.00014   1.95600
   A75        1.97362   0.00002  -0.00003   0.00016   0.00012   1.97374
   A76        1.88517  -0.00006   0.00036  -0.00067  -0.00031   1.88486
   A77        1.89063   0.00005  -0.00043   0.00058   0.00015   1.89078
   A78        1.77223   0.00002  -0.00039   0.00038  -0.00001   1.77222
   A79        2.03076  -0.00005   0.00018  -0.00026  -0.00007   2.03069
   A80        1.90282   0.00001   0.00038  -0.00030   0.00008   1.90290
   A81        1.97025   0.00000  -0.00013  -0.00006  -0.00019   1.97006
   A82        1.92220   0.00001  -0.00016   0.00031   0.00014   1.92234
   A83        1.83780   0.00003  -0.00018   0.00022   0.00004   1.83785
   A84        1.85694  -0.00000  -0.00005  -0.00003  -0.00008   1.85686
   A85        1.94201  -0.00004   0.00023  -0.00041  -0.00018   1.94183
   A86        1.93626  -0.00000   0.00031  -0.00001   0.00029   1.93655
   A87        1.94671  -0.00000   0.00008   0.00005   0.00012   1.94683
   A88        1.94024   0.00002   0.00012  -0.00007   0.00005   1.94029
   A89        1.92508  -0.00001  -0.00002  -0.00010  -0.00012   1.92497
   A90        1.90329  -0.00001   0.00007  -0.00009  -0.00002   1.90327
   A91        1.87818   0.00001  -0.00016   0.00019   0.00003   1.87821
   A92        1.86758  -0.00000  -0.00010   0.00002  -0.00008   1.86750
   A93        1.77085  -0.00002   0.00025  -0.00006   0.00019   1.77105
   A94        1.94256   0.00002  -0.00006   0.00021   0.00015   1.94271
   A95        1.95219  -0.00001   0.00000  -0.00026  -0.00025   1.95194
   A96        1.95596  -0.00001   0.00016  -0.00026  -0.00010   1.95586
   A97        1.94213   0.00002  -0.00013   0.00013  -0.00000   1.94212
   A98        1.89872  -0.00001  -0.00020   0.00021   0.00002   1.89874
   A99        1.91190   0.00000  -0.00002   0.00009   0.00007   1.91197
   A100       1.93517   0.00003  -0.00009   0.00011   0.00002   1.93519
   A101       1.92603  -0.00002   0.00033  -0.00032   0.00000   1.92604
   A102       1.90109  -0.00000  -0.00000   0.00009   0.00009   1.90118
   A103       1.90383  -0.00000  -0.00006   0.00006   0.00000   1.90383
   A104       1.88526  -0.00001  -0.00017  -0.00002  -0.00019   1.88507
   A105       1.84953   0.00002  -0.00013   0.00007  -0.00006   1.84946
   A106       1.96532   0.00001   0.00013  -0.00006   0.00007   1.96539
   A107       1.88576  -0.00002   0.00004  -0.00014  -0.00010   1.88566
   A108       1.96258  -0.00003   0.00030  -0.00034  -0.00003   1.96254
   A109       1.91584   0.00004  -0.00034   0.00056   0.00021   1.91605
   A110       1.88340  -0.00002  -0.00000  -0.00006  -0.00007   1.88333
   A111       1.97781  -0.00001   0.00007  -0.00016  -0.00009   1.97773
   A112       1.92350   0.00002   0.00011  -0.00013  -0.00002   1.92348
   A113       1.87597  -0.00006   0.00048  -0.00067  -0.00019   1.87578
   A114       1.92275  -0.00000  -0.00010   0.00011   0.00001   1.92275
   A115       1.88683   0.00005  -0.00037   0.00057   0.00020   1.88703
   A116       1.87308   0.00000  -0.00020   0.00030   0.00010   1.87319
   A117       1.87483  -0.00007  -0.00037  -0.00014  -0.00051   1.87432
   A118       1.93800   0.00007   0.00038   0.00025   0.00064   1.93864
   A119       1.90941  -0.00000   0.00011  -0.00021  -0.00010   1.90931
   A120       2.03841   0.00000   0.00001   0.00007   0.00009   2.03850
   A121       1.83766   0.00002  -0.00020   0.00011  -0.00009   1.83757
   A122       1.86047  -0.00002   0.00005  -0.00011  -0.00006   1.86040
   A123       1.93223  -0.00001   0.00009  -0.00032  -0.00023   1.93201
   A124       1.72539  -0.00001   0.00002   0.00016   0.00018   1.72557
   A125       1.95892  -0.00001   0.00030  -0.00013   0.00017   1.95909
   A126       2.05716   0.00002  -0.00007  -0.00012  -0.00019   2.05697
   A127       1.87764  -0.00000  -0.00045   0.00035  -0.00010   1.87754
   A128       1.91130   0.00001   0.00019   0.00000   0.00020   1.91150
   A129       1.87414   0.00000   0.00008  -0.00001   0.00007   1.87421
   A130       1.94867   0.00005  -0.00015   0.00023   0.00008   1.94875
   A131       1.94322   0.00002  -0.00003   0.00008   0.00005   1.94327
   A132       1.89735  -0.00004   0.00009  -0.00017  -0.00008   1.89727
   A133       1.89752  -0.00001  -0.00004  -0.00002  -0.00007   1.89745
   A134       1.90167  -0.00003   0.00005  -0.00011  -0.00006   1.90160
   A135       1.86381   0.00002  -0.00009   0.00010   0.00001   1.86382
   A136       1.96030  -0.00004  -0.00003  -0.00008  -0.00010   1.96020
   A137       1.93932   0.00004  -0.00014   0.00022   0.00008   1.93940
   A138       1.90480   0.00001   0.00012  -0.00007   0.00005   1.90485
   A139       1.90309  -0.00003   0.00015  -0.00019  -0.00004   1.90305
   A140       1.89161   0.00000  -0.00000   0.00001   0.00001   1.89163
   A141       1.87622   0.00001   0.00002   0.00004   0.00006   1.87628
   A142       1.96591   0.00002   0.00003   0.00003   0.00006   1.96597
   A143       1.94690   0.00002  -0.00002   0.00007   0.00005   1.94695
   A144       1.88935  -0.00002  -0.00002  -0.00005  -0.00008   1.88927
   A145       1.89836  -0.00002   0.00003  -0.00008  -0.00005   1.89831
   A146       1.88541  -0.00002  -0.00003  -0.00002  -0.00005   1.88536
   A147       1.94288  -0.00000   0.00001  -0.00011  -0.00009   1.94279
   A148       1.96153   0.00004   0.00007   0.00017   0.00024   1.96177
   A149       1.87262  -0.00000   0.00001  -0.00001  -0.00000   1.87262
   A150       1.89390  -0.00001  -0.00000   0.00002   0.00002   1.89392
   A151       1.89800  -0.00001  -0.00004  -0.00005  -0.00009   1.89792
   A152       1.89337  -0.00001  -0.00005  -0.00003  -0.00008   1.89329
   A153       1.92368   0.00001   0.00002  -0.00000   0.00002   1.92370
   A154       1.91399   0.00001  -0.00003   0.00008   0.00005   1.91404
   A155       1.94543  -0.00004   0.00026  -0.00030  -0.00004   1.94539
   A156       1.89218  -0.00000  -0.00013   0.00012  -0.00001   1.89217
   A157       1.89334   0.00002  -0.00016   0.00020   0.00004   1.89338
   A158       1.89415  -0.00000   0.00002  -0.00008  -0.00006   1.89409
    D1        2.52112   0.00004   0.00009   0.00076   0.00084   2.52196
    D2        0.39715   0.00004   0.00037   0.00050   0.00087   0.39802
    D3       -1.72189   0.00002  -0.00013   0.00096   0.00083  -1.72106
    D4        0.95997  -0.00001  -0.00007  -0.00028  -0.00034   0.95962
    D5       -1.20365  -0.00002  -0.00007  -0.00020  -0.00027  -1.20392
    D6        3.04359   0.00000  -0.00016  -0.00012  -0.00028   3.04331
    D7       -2.91110  -0.00006  -0.00165  -0.00010  -0.00175  -2.91285
    D8        0.28842   0.00002   0.00052  -0.00034   0.00019   0.28860
    D9        1.66873   0.00001  -0.00024   0.00001  -0.00023   1.66850
   D10       -0.51370   0.00002  -0.00049   0.00038  -0.00011  -0.51381
   D11       -2.57917  -0.00001  -0.00039  -0.00003  -0.00042  -2.57959
   D12       -2.58373   0.00001  -0.00411   0.00073  -0.00337  -2.58710
   D13        1.45114   0.00001  -0.00412   0.00057  -0.00356   1.44758
   D14       -0.59757  -0.00001  -0.00448   0.00068  -0.00380  -0.60136
   D15        1.05203  -0.00004  -0.00347  -0.00175  -0.00522   1.04682
   D16       -1.07663  -0.00006  -0.00352  -0.00182  -0.00534  -1.08197
   D17        3.12674  -0.00006  -0.00350  -0.00188  -0.00538   3.12135
   D18        3.12002  -0.00001   0.00003   0.00055   0.00058   3.12061
   D19       -1.08470   0.00005  -0.00057   0.00128   0.00072  -1.08399
   D20        1.01329   0.00003  -0.00035   0.00105   0.00070   1.01399
   D21       -1.54392   0.00001  -0.00039   0.00033  -0.00006  -1.54399
   D22        0.40292   0.00001  -0.00066   0.00047  -0.00019   0.40272
   D23        2.46160   0.00002  -0.00025   0.00006  -0.00019   2.46141
   D24       -2.83225  -0.00003  -0.00104  -0.00116  -0.00220  -2.83445
   D25        1.36346  -0.00002  -0.00111  -0.00109  -0.00220   1.36126
   D26       -0.75878  -0.00003  -0.00099  -0.00121  -0.00221  -0.76099
   D27        2.73848   0.00001   0.00003  -0.00029  -0.00026   2.73821
   D28       -1.39231  -0.00000   0.00038  -0.00070  -0.00031  -1.39262
   D29        0.68601  -0.00003   0.00048  -0.00090  -0.00042   0.68559
   D30       -3.11733   0.00000   0.00003   0.00007   0.00010  -3.11723
   D31        1.08608   0.00001   0.00003   0.00009   0.00012   1.08620
   D32       -1.03763  -0.00000   0.00006   0.00004   0.00010  -1.03753
   D33        0.97529   0.00001  -0.00024   0.00030   0.00006   0.97535
   D34        3.08095   0.00000   0.00003   0.00009   0.00012   3.08108
   D35       -1.17044   0.00001  -0.00004  -0.00006  -0.00010  -1.17054
   D36       -2.99090  -0.00003   0.00143  -0.00136   0.00007  -2.99083
   D37        1.21411  -0.00002   0.00135  -0.00127   0.00008   1.21419
   D38       -0.91566  -0.00003   0.00141  -0.00135   0.00006  -0.91560
   D39       -0.64687  -0.00001   0.00017   0.00029   0.00046  -0.64641
   D40       -2.64293   0.00000   0.00011   0.00042   0.00053  -2.64240
   D41        1.50172   0.00005  -0.00022   0.00094   0.00072   1.50244
   D42        2.79724  -0.00001  -0.00013   0.00018   0.00006   2.79730
   D43        0.80118   0.00000  -0.00018   0.00031   0.00012   0.80130
   D44       -1.33736   0.00005  -0.00051   0.00083   0.00032  -1.33704
   D45       -0.35317   0.00001  -0.00024   0.00011  -0.00013  -0.35329
   D46        1.71807   0.00004  -0.00034   0.00017  -0.00018   1.71790
   D47       -2.37957   0.00008  -0.00029   0.00030   0.00001  -2.37956
   D48        2.47958  -0.00003   0.00015   0.00011   0.00026   2.47984
   D49       -1.73236  -0.00000   0.00004   0.00017   0.00021  -1.73216
   D50        0.45318   0.00004   0.00009   0.00031   0.00040   0.45358
   D51        1.24501   0.00004   0.00005   0.00023   0.00028   1.24529
   D52       -2.86980   0.00002   0.00021  -0.00015   0.00006  -2.86973
   D53       -0.68405   0.00000   0.00111  -0.00107   0.00004  -0.68401
   D54       -1.59702  -0.00000  -0.00015  -0.00004  -0.00019  -1.59722
   D55        0.57135  -0.00002   0.00001  -0.00042  -0.00040   0.57095
   D56        2.75710  -0.00004   0.00092  -0.00134  -0.00043   2.75668
   D57       -0.58084   0.00002   0.00030   0.00040   0.00070  -0.58014
   D58       -2.58528  -0.00001   0.00065   0.00014   0.00079  -2.58449
   D59        1.49014  -0.00001   0.00092  -0.00031   0.00061   1.49075
   D60        1.43323   0.00002   0.00019   0.00032   0.00052   1.43374
   D61       -0.57121  -0.00002   0.00055   0.00006   0.00061  -0.57061
   D62       -2.77898  -0.00002   0.00082  -0.00039   0.00043  -2.77855
   D63       -2.62085   0.00001   0.00097  -0.00029   0.00067  -2.62018
   D64        1.65790  -0.00002   0.00132  -0.00056   0.00076   1.65866
   D65       -0.54987  -0.00002   0.00159  -0.00100   0.00058  -0.54929
   D66        0.71041  -0.00003  -0.00055  -0.00030  -0.00085   0.70956
   D67       -1.44372  -0.00003  -0.00080  -0.00007  -0.00086  -1.44458
   D68        2.74267  -0.00002  -0.00075  -0.00015  -0.00090   2.74177
   D69       -1.30674  -0.00001  -0.00053  -0.00010  -0.00062  -1.30737
   D70        2.82232  -0.00001  -0.00077   0.00013  -0.00064   2.82168
   D71        0.72552   0.00000  -0.00073   0.00005  -0.00068   0.72484
   D72        2.74335   0.00002  -0.00151   0.00078  -0.00073   2.74263
   D73        0.58923   0.00002  -0.00176   0.00101  -0.00075   0.58848
   D74       -1.50757   0.00003  -0.00171   0.00093  -0.00078  -1.50835
   D75        2.85782  -0.00002   0.00028  -0.00029  -0.00001   2.85781
   D76        0.81913   0.00001   0.00007   0.00027   0.00034   0.81947
   D77       -1.44870   0.00000   0.00003  -0.00002   0.00001  -1.44869
   D78       -1.41104  -0.00001   0.00017  -0.00008   0.00009  -1.41095
   D79        2.83346   0.00002  -0.00004   0.00047   0.00044   2.83390
   D80        0.56563   0.00002  -0.00007   0.00018   0.00011   0.56574
   D81        0.73039  -0.00000   0.00040  -0.00037   0.00003   0.73042
   D82       -1.30830   0.00002   0.00019   0.00018   0.00038  -1.30792
   D83        2.70705   0.00002   0.00015  -0.00011   0.00005   2.70710
   D84        3.02687  -0.00002   0.00033  -0.00033  -0.00000   3.02687
   D85        0.84547   0.00002   0.00004   0.00011   0.00015   0.84563
   D86       -1.32101   0.00005  -0.00081   0.00125   0.00044  -1.32056
   D87        0.92671  -0.00004   0.00022  -0.00026  -0.00004   0.92666
   D88       -1.25469  -0.00000  -0.00006   0.00017   0.00011  -1.25458
   D89        2.86201   0.00003  -0.00092   0.00132   0.00040   2.86242
   D90       -1.19197  -0.00005   0.00019  -0.00031  -0.00013  -1.19210
   D91        2.90981  -0.00001  -0.00009   0.00012   0.00003   2.90984
   D92        0.74333   0.00002  -0.00095   0.00127   0.00032   0.74365
   D93        2.90951  -0.00001   0.00003  -0.00024  -0.00021   2.90930
   D94       -1.27498   0.00001  -0.00004   0.00000  -0.00003  -1.27501
   D95        0.81317  -0.00000  -0.00009  -0.00016  -0.00026   0.81291
   D96       -1.25999  -0.00000  -0.00009   0.00005  -0.00004  -1.26003
   D97        0.83871   0.00002  -0.00016   0.00029   0.00013   0.83884
   D98        2.92686   0.00001  -0.00022   0.00012  -0.00009   2.92676
   D99        0.84453   0.00000  -0.00015   0.00015  -0.00000   0.84453
   D100       2.94323   0.00002  -0.00022   0.00039   0.00017   2.94340
   D101      -1.25181   0.00001  -0.00027   0.00022  -0.00005  -1.25186
   D102       1.17795  -0.00004  -0.00041   0.00042   0.00001   1.17796
   D103      -2.91576  -0.00000  -0.00019   0.00070   0.00050  -2.91526
   D104      -0.85592  -0.00001  -0.00027   0.00068   0.00041  -0.85551
   D105      -0.96083  -0.00003  -0.00022   0.00018  -0.00005  -0.96088
   D106       1.22864   0.00001  -0.00001   0.00045   0.00044   1.22908
   D107      -2.99470   0.00000  -0.00008   0.00043   0.00035  -2.99435
   D108      -2.97868  -0.00003  -0.00011  -0.00001  -0.00012  -2.97879
   D109      -0.78920   0.00001   0.00011   0.00026   0.00037  -0.78883
   D110       1.27064  -0.00000   0.00003   0.00024   0.00028   1.27092
   D111      -1.02051  -0.00004  -0.00051  -0.00119  -0.00170  -1.02221
   D112      -3.10233  -0.00005  -0.00036  -0.00138  -0.00173  -3.10406
   D113       1.08290  -0.00003  -0.00053  -0.00114  -0.00166   1.08124
   D114       1.12142   0.00001  -0.00084  -0.00057  -0.00141   1.12000
   D115      -0.96040  -0.00000  -0.00068  -0.00076  -0.00145  -0.96185
   D116      -3.05836   0.00002  -0.00086  -0.00052  -0.00138  -3.05973
   D117      -3.13173  -0.00000  -0.00068  -0.00088  -0.00157  -3.13329
   D118       1.06964  -0.00002  -0.00052  -0.00107  -0.00160   1.06804
   D119      -1.02832   0.00000  -0.00070  -0.00083  -0.00153  -1.02984
   D120       3.06888  -0.00002  -0.00041  -0.00043  -0.00085   3.06803
   D121      -1.13082  -0.00002  -0.00011  -0.00068  -0.00079  -1.13161
   D122       0.99718  -0.00003  -0.00040  -0.00043  -0.00084   0.99634
   D123      -1.10965  -0.00000  -0.00028  -0.00047  -0.00075  -1.11040
   D124       0.97384  -0.00001   0.00002  -0.00071  -0.00070   0.97314
   D125       3.10184  -0.00001  -0.00027  -0.00047  -0.00074   3.10109
   D126       0.85848  -0.00000  -0.00032  -0.00020  -0.00052   0.85797
   D127       2.94197  -0.00001  -0.00001  -0.00045  -0.00046   2.94151
   D128      -1.21322  -0.00001  -0.00031  -0.00020  -0.00051  -1.21373
   D129      -0.89838   0.00003   0.00007   0.00063   0.00070  -0.89768
   D130      -3.06917   0.00002   0.00010   0.00082   0.00091  -3.06826
   D131       1.19997   0.00001  -0.00024   0.00078   0.00053   1.20051
   D132      -3.05176   0.00001   0.00026   0.00027   0.00053  -3.05123
   D133       1.06063   0.00000   0.00029   0.00046   0.00074   1.06138
   D134      -0.95340  -0.00001  -0.00006   0.00042   0.00036  -0.95304
   D135       1.25021   0.00002   0.00009   0.00024   0.00034   1.25055
   D136      -0.92058   0.00001   0.00012   0.00043   0.00055  -0.92003
   D137      -2.93462  -0.00000  -0.00022   0.00039   0.00017  -2.93445
   D138       1.57086  -0.00004  -0.00037   0.00021  -0.00016   1.57070
   D139      -0.52022  -0.00005  -0.00027   0.00017  -0.00010  -0.52032
   D140      -2.65755  -0.00004  -0.00044   0.00046   0.00002  -2.65753
   D141      -1.51086   0.00005   0.00187  -0.00003   0.00184  -1.50902
   D142       2.68124   0.00004   0.00197  -0.00007   0.00190   2.68314
   D143       0.54391   0.00005   0.00180   0.00022   0.00202   0.54594
   D144       1.17313  -0.00000   0.00009   0.00030   0.00038   1.17351
   D145      -0.95523   0.00001  -0.00014   0.00043   0.00029  -0.95495
   D146      -3.02395   0.00001  -0.00008   0.00050   0.00043  -3.02353
   D147      -3.05184  -0.00000  -0.00009   0.00025   0.00016  -3.05168
   D148       1.10298   0.00000  -0.00032   0.00038   0.00006   1.10305
   D149      -0.96574   0.00001  -0.00026   0.00046   0.00020  -0.96553
   D150      -0.95483   0.00000  -0.00012   0.00036   0.00023  -0.95460
   D151      -3.08319   0.00001  -0.00035   0.00049   0.00014  -3.08305
   D152       1.13127   0.00001  -0.00029   0.00057   0.00028   1.13155
   D153       0.83674  -0.00002  -0.00033  -0.00029  -0.00063   0.83612
   D154      -1.32070   0.00001  -0.00017  -0.00037  -0.00054  -1.32124
   D155       2.91507  -0.00000   0.00004  -0.00047  -0.00043   2.91464
   D156      -1.19635  -0.00002  -0.00045  -0.00026  -0.00071  -1.19705
   D157       2.92940   0.00002  -0.00029  -0.00034  -0.00062   2.92877
   D158       0.88198   0.00001  -0.00007  -0.00044  -0.00051   0.88147
   D159       2.98091  -0.00003  -0.00021  -0.00036  -0.00057   2.98034
   D160       0.82347   0.00000  -0.00005  -0.00044  -0.00049   0.82299
   D161      -1.22394  -0.00001   0.00017  -0.00055  -0.00038  -1.22432
   D162      -0.84524   0.00007   0.00051   0.00032   0.00083  -0.84440
   D163       1.13089   0.00005   0.00025   0.00037   0.00062   1.13151
   D164      -2.92858   0.00007   0.00003   0.00077   0.00080  -2.92778
   D165      -2.93007   0.00003   0.00058   0.00006   0.00064  -2.92943
   D166      -0.95394   0.00001   0.00032   0.00011   0.00043  -0.95352
   D167       1.26977   0.00002   0.00010   0.00051   0.00061   1.27038
   D168       1.21063   0.00002   0.00089  -0.00031   0.00058   1.21121
   D169      -3.09643   0.00000   0.00063  -0.00026   0.00037  -3.09606
   D170      -0.87272   0.00002   0.00041   0.00014   0.00055  -0.87217
   D171       1.22864  -0.00005   0.00020  -0.00079  -0.00059   1.22805
   D172      -0.78673   0.00000   0.00001  -0.00029  -0.00028  -0.78701
   D173      -2.84958   0.00000  -0.00029  -0.00004  -0.00033  -2.84991
   D174      -3.01016  -0.00004   0.00021  -0.00063  -0.00041  -3.01057
   D175       1.25765   0.00001   0.00003  -0.00013  -0.00010   1.25755
   D176      -0.80519   0.00001  -0.00027   0.00012  -0.00015  -0.80535
   D177      -0.82998  -0.00005  -0.00010  -0.00029  -0.00040  -0.83038
   D178      -2.84536   0.00000  -0.00029   0.00021  -0.00008  -2.84544
   D179       1.37498   0.00001  -0.00059   0.00045  -0.00013   1.37485
   D180       1.61022  -0.00006  -0.00035  -0.00022  -0.00057   1.60965
   D181      -2.70579  -0.00007  -0.00030  -0.00031  -0.00061  -2.70640
   D182      -0.53601  -0.00004  -0.00048  -0.00009  -0.00057  -0.53658
   D183      -0.40034   0.00002  -0.00076   0.00048  -0.00028  -0.40062
   D184       1.56684   0.00001  -0.00071   0.00038  -0.00033   1.56651
   D185      -2.54656   0.00004  -0.00089   0.00060  -0.00029  -2.54685
   D186      -2.62303  -0.00004  -0.00021  -0.00040  -0.00060  -2.62364
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   D188       1.51393  -0.00002  -0.00034  -0.00027  -0.00061   1.51332
   D189      -0.38802  -0.00001  -0.00042  -0.00008  -0.00050  -0.38852
   D190       1.68467  -0.00001  -0.00068   0.00004  -0.00064   1.68403
   D191      -2.50998   0.00001  -0.00051   0.00032  -0.00020  -2.51018
   D192      -2.39550  -0.00001  -0.00053   0.00023  -0.00030  -2.39581
   D193      -0.32281  -0.00000  -0.00079   0.00035  -0.00044  -0.32325
   D194       1.76572   0.00002  -0.00062   0.00062   0.00000   1.76572
   D195       2.00568  -0.00001  -0.00037   0.00009  -0.00029   2.00539
   D196      -2.20482  -0.00001  -0.00063   0.00021  -0.00042  -2.20524
   D197      -0.11629   0.00002  -0.00046   0.00048   0.00002  -0.11627
   D198       2.99028  -0.00000   0.00017  -0.00016   0.00001   2.99028
   D199       0.91057   0.00001   0.00007   0.00017   0.00025   0.91082
   D200      -1.24236  -0.00001   0.00058  -0.00023   0.00036  -1.24200
   D201      -1.30669   0.00001   0.00010  -0.00012  -0.00002  -1.30671
   D202       2.89679   0.00002   0.00001   0.00022   0.00022   2.89701
   D203       0.74385   0.00000   0.00052  -0.00018   0.00033   0.74419
   D204       0.63016  -0.00003   0.00031  -0.00060  -0.00029   0.62986
   D205      -1.44955  -0.00001   0.00022  -0.00027  -0.00005  -1.44960
   D206       2.68070  -0.00003   0.00073  -0.00067   0.00006   2.68076
   D207      -0.96252   0.00000   0.00021  -0.00023  -0.00002  -0.96254
   D208       1.18703   0.00001   0.00046  -0.00034   0.00012   1.18715
   D209      -3.07618   0.00001   0.00029  -0.00026   0.00003  -3.07615
   D210       1.08940   0.00000   0.00007  -0.00005   0.00002   1.08942
   D211      -3.04423   0.00001   0.00032  -0.00017   0.00015  -3.04408
   D212      -1.02426   0.00001   0.00016  -0.00009   0.00007  -1.02420
   D213      -3.03318  -0.00002   0.00049  -0.00072  -0.00023  -3.03341
   D214      -0.88363  -0.00002   0.00074  -0.00083  -0.00010  -0.88372
   D215       1.13634  -0.00002   0.00057  -0.00075  -0.00018   1.13616
   D216       1.03630   0.00003   0.00012  -0.00007   0.00005   1.03635
   D217      -1.08306  -0.00001   0.00024  -0.00032  -0.00008  -1.08314
   D218      -3.13703   0.00001   0.00048  -0.00038   0.00010  -3.13693
   D219      -1.00731   0.00001   0.00013  -0.00023  -0.00010  -1.00741
   D220      -3.12667  -0.00003   0.00024  -0.00048  -0.00023  -3.12690
   D221       1.10255  -0.00001   0.00048  -0.00054  -0.00006   1.10249
   D222      -3.13255   0.00004  -0.00011   0.00017   0.00006  -3.13250
   D223       1.03127   0.00000   0.00001  -0.00007  -0.00007   1.03120
   D224      -1.02270   0.00002   0.00024  -0.00014   0.00011  -1.02259
   D225      -1.11233  -0.00005  -0.00080  -0.00027  -0.00107  -1.11340
   D226       1.05170  -0.00003  -0.00068  -0.00047  -0.00115   1.05054
   D227       3.09347   0.00000  -0.00119   0.00028  -0.00091   3.09256
   D228       0.92591  -0.00001  -0.00083   0.00005  -0.00078   0.92513
   D229       3.08994   0.00000  -0.00071  -0.00015  -0.00086   3.08907
   D230      -1.15148   0.00003  -0.00122   0.00060  -0.00062  -1.15210
   D231       3.07812  -0.00004  -0.00066  -0.00037  -0.00103   3.07709
   D232      -1.04103  -0.00002  -0.00055  -0.00057  -0.00111  -1.04215
   D233       1.00074   0.00001  -0.00106   0.00018  -0.00087   0.99986
   D234       2.36521   0.00002  -0.00003   0.00019   0.00016   2.36538
   D235      -1.81286   0.00004  -0.00011   0.00043   0.00032  -1.81253
   D236       0.25282   0.00003  -0.00027   0.00054   0.00027   0.25309
   D237       0.11936  -0.00002   0.00025  -0.00033  -0.00008   0.11928
   D238       2.22448   0.00001   0.00018  -0.00010   0.00008   2.22456
   D239      -1.99303  -0.00000   0.00001   0.00001   0.00003  -1.99300
   D240      -1.87058  -0.00002   0.00037  -0.00045  -0.00008  -1.87067
   D241       0.23453   0.00000   0.00029  -0.00021   0.00008   0.23461
   D242       2.30021  -0.00001   0.00013  -0.00010   0.00003   2.30024
   D243      -0.45379  -0.00000   0.00047  -0.00020   0.00027  -0.45351
   D244      -2.52769  -0.00001   0.00032  -0.00029   0.00003  -2.52767
   D245       1.62512  -0.00002   0.00055  -0.00047   0.00008   1.62520
   D246      -2.59401  -0.00000   0.00061  -0.00002   0.00058  -2.59343
   D247       1.61527  -0.00001   0.00046  -0.00012   0.00034   1.61561
   D248      -0.51510  -0.00002   0.00069  -0.00030   0.00039  -0.51471
   D249       1.62540   0.00003   0.00033   0.00029   0.00062   1.62601
   D250      -0.44851   0.00002   0.00017   0.00020   0.00037  -0.44814
   D251      -2.57888   0.00001   0.00041   0.00002   0.00043  -2.57845
   D252      -1.75850  -0.00001   0.00095  -0.00028   0.00067  -1.75783
   D253       0.32952  -0.00000   0.00108  -0.00047   0.00061   0.33013
   D254       2.44499   0.00001   0.00083  -0.00003   0.00080   2.44579
   D255       2.55767   0.00000   0.00072  -0.00013   0.00058   2.55826
   D256      -1.63749   0.00001   0.00085  -0.00032   0.00052  -1.63696
   D257       0.47798   0.00003   0.00060   0.00012   0.00072   0.47870
   D258       0.39447  -0.00000   0.00074  -0.00004   0.00071   0.39518
   D259       2.48249   0.00001   0.00087  -0.00022   0.00064   2.48314
   D260      -1.68523   0.00003   0.00062   0.00022   0.00084  -1.68439
         Item               Value     Threshold  Converged?
 Maximum Force            0.000230     0.000450     YES
 RMS     Force            0.000038     0.000300     YES
 Maximum Displacement     0.019254     0.001800     NO 
 RMS     Displacement     0.001678     0.001200     NO 
 Predicted change in Energy=-2.387344D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C25H39NO9
 Framework group  C1[X(C25H39NO9)]
 Deg. of freedom   216
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -0.332035   -2.502310    1.471024
      2          1           0       -0.970313   -3.091327    1.028923
      3          8           0        5.269760   -1.117944   -0.822429
      4          1           0        5.367169   -0.928065    0.128450
      5          8           0        2.179953    0.648979    1.611673
      6          8           0        0.788545    3.392045   -0.166621
      7          8           0       -1.757150   -2.582922   -0.742621
      8          1           0       -0.989070   -2.749801   -1.318745
      9          8           0        0.899031   -2.521763   -1.208370
     10          8           0       -4.647517    0.297932    1.197587
     11          8           0       -3.869813   -0.492194   -1.904619
     12          8           0        4.188412   -0.223499    1.555400
     13          7           0       -0.068587   -0.190000    1.516734
     14          6           0       -2.806112   -1.062254    0.686924
     15          1           0       -3.615477   -1.581641    0.160593
     16          1           0       -2.692856   -1.548713    1.666510
     17          6           0        0.784255    1.013364   -0.412576
     18          6           0       -0.439338   -0.239738    2.926570
     19          1           0       -1.347347   -0.848047    3.025291
     20          1           0       -0.717848    0.788667    3.219269
     21          6           0       -2.807553    0.372692   -1.648694
     22          1           0       -2.674401    1.040117   -2.527490
     23          6           0        3.183451    0.088853    0.950846
     24          6           0        2.962520    2.458156   -0.657799
     25          1           0        3.198012    2.612161    0.407828
     26          1           0        3.330990    3.348310   -1.193808
     27          6           0       -0.244757   -1.359421    0.660724
     28          6           0       -1.557982   -1.283408   -0.182215
     29          6           0       -0.650899    1.059319   -1.011569
     30          1           0       -0.491105    1.473885   -2.019592
     31          6           0        0.782419    0.846952    1.107145
     32          1           0        0.516991    1.777113    1.623023
     33          6           0        3.059264   -0.066463   -0.564698
     34          6           0        1.029769   -1.518650   -0.220564
     35          1           0        1.769708   -1.865397    0.521793
     36          6           0       -1.688399    1.985755   -0.311050
     37          1           0       -1.427412    2.206592    0.732267
     38          1           0       -1.741883    2.954349   -0.829268
     39          6           0        3.638934    1.211888   -1.198537
     40          1           0        4.723909    1.240223   -1.021272
     41          1           0        3.491816    1.139522   -2.291942
     42          6           0       -3.027566    1.238023   -0.404073
     43          1           0       -3.876109    1.925273   -0.539774
     44          6           0        1.562158   -0.229028   -0.901628
     45          1           0        1.448965   -0.347670   -1.991259
     46          6           0       -3.279701    0.377154    0.859170
     47          1           0       -2.743822    0.849280    1.705475
     48          6           0        3.896077   -1.274593   -1.041280
     49          1           0        3.535908   -2.201582   -0.558988
     50          1           0        3.744767   -1.389451   -2.127859
     51          6           0        1.453968    2.353774   -0.842693
     52          1           0        1.261636    2.440530   -1.931101
     53          6           0       -1.428783   -0.244389   -1.312868
     54          1           0       -0.976455   -0.750735   -2.179592
     55          6           0       -3.737557   -1.244600   -3.077730
     56          1           0       -4.695043   -1.761404   -3.246810
     57          1           0       -2.936714   -2.001871   -2.988692
     58          1           0       -3.524129   -0.595402   -3.951937
     59          6           0        1.257056   -3.839923   -0.849045
     60          1           0        1.399568   -4.397435   -1.786937
     61          1           0        0.476452   -4.336946   -0.247679
     62          1           0        2.200614   -3.853587   -0.274845
     63          6           0       -5.143728    1.412564    1.877414
     64          1           0       -6.203773    1.217572    2.103921
     65          1           0       -5.082529    2.341954    1.275414
     66          1           0       -4.600748    1.584129    2.830115
     67          6           0        0.714398    4.609829   -0.850812
     68          1           0        0.177588    4.498525   -1.814878
     69          1           0        1.713691    5.041959   -1.052662
     70          1           0        0.153935    5.310055   -0.212709
     71          6           0        0.628934   -0.775009    3.879507
     72          1           0        0.919335   -1.797562    3.590244
     73          1           0        0.228459   -0.803957    4.908243
     74          1           0        1.529173   -0.141296    3.872333
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.1879229           0.1083234           0.0973210
 Standard basis: def2SVPP (5D, 7F)
 There are   603 symmetry adapted cartesian basis functions of A   symmetry.
 There are   568 symmetry adapted basis functions of A   symmetry.
   568 basis functions,  1031 primitive gaussians,   603 cartesian basis functions
   134 alpha electrons      134 beta electrons
       nuclear repulsion energy      4769.3889549734 Hartrees.
 NAtoms=   74 NActive=   74 NUniq=   74 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Nuclear repulsion after empirical dispersion term =     4769.2920269350 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : C-PCM.
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : On-the-fly selection.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   74.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Chloroform, Eps=   4.711300 Eps(inf)=   2.090627
 ------------------------------------------------------------------------------
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   41616 NPrTT=  166748 LenC2=   38216 LenP2D=  100314.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   568 RedAO= T EigKep=  3.05D-04  NBF=   568
 NBsUse=   568 1.00D-06 EigRej= -1.00D+00 NBFU=   568
 Initial guess from the checkpoint file:  "checkpoint.chk"
 B after Tr=    -0.000000    0.000000    0.000000
         Rot=    1.000000    0.000372    0.000000    0.000036 Ang=   0.04 deg.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Inv3:  Mode=1 IEnd=    42232512.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.88D-15 for   3739.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.61D-15 for   2436   2167.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.88D-15 for   3739.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.88D-15 for   3128   2650.
 Error on total polarization charges =  0.00895
 SCF Done:  E(RwB97XD) =  -1706.07876544     A.U. after    8 cycles
            NFock=  8  Conv=0.42D-08     -V/T= 2.0094
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   41616 NPrTT=  166748 LenC2=   38216 LenP2D=  100314.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8          -0.000020924   -0.000019414    0.000122252
      2        1           0.000021236   -0.000002755   -0.000070730
      3        8           0.000052195   -0.000023521   -0.000077205
      4        1          -0.000008771    0.000028842    0.000049086
      5        8          -0.000113723    0.000002348   -0.000053709
      6        8          -0.000067538   -0.000060709    0.000010479
      7        8           0.000124073    0.000071115    0.000007369
      8        1          -0.000047638   -0.000059359    0.000018039
      9        8          -0.000051476    0.000019399    0.000026679
     10        8           0.000042546    0.000005338    0.000014568
     11        8           0.000056345   -0.000038398   -0.000027700
     12        8           0.000027249   -0.000006984   -0.000043577
     13        7          -0.000050102    0.000059499   -0.000050515
     14        6          -0.000053547   -0.000037206   -0.000057992
     15        1           0.000032041    0.000045235    0.000002578
     16        1          -0.000000016   -0.000064437   -0.000025280
     17        6          -0.000035581   -0.000011290   -0.000011469
     18        6          -0.000058911   -0.000027774    0.000013064
     19        1           0.000034119    0.000010379   -0.000001347
     20        1           0.000005183    0.000008509    0.000001226
     21        6          -0.000013230   -0.000003259   -0.000058732
     22        1           0.000013436   -0.000021049    0.000005764
     23        6           0.000036768    0.000006614    0.000083792
     24        6          -0.000057813   -0.000018855   -0.000038751
     25        1          -0.000004396    0.000018416    0.000020241
     26        1           0.000022429   -0.000014896    0.000018722
     27        6          -0.000005645   -0.000009207   -0.000006252
     28        6          -0.000015795    0.000041745    0.000027805
     29        6          -0.000013611    0.000026510    0.000047005
     30        1           0.000025710   -0.000045041    0.000006388
     31        6           0.000054625    0.000000307    0.000039993
     32        1           0.000030363   -0.000002751   -0.000006831
     33        6           0.000003524    0.000039645   -0.000007185
     34        6           0.000041624   -0.000037090   -0.000097273
     35        1          -0.000030727   -0.000008594   -0.000004394
     36        6           0.000029164   -0.000110352   -0.000076597
     37        1           0.000013509    0.000039550    0.000028445
     38        1          -0.000014080    0.000043663    0.000007823
     39        6           0.000007267    0.000006308    0.000020874
     40        1          -0.000000469    0.000009706    0.000000695
     41        1           0.000001656   -0.000015978   -0.000012556
     42        6           0.000000010    0.000071152    0.000028951
     43        1           0.000010810   -0.000018354    0.000023542
     44        6          -0.000047950    0.000028918    0.000037361
     45        1           0.000014483   -0.000012006    0.000011625
     46        6           0.000009122    0.000012107   -0.000074239
     47        1           0.000015465    0.000006501    0.000099544
     48        6          -0.000010437    0.000008530    0.000029274
     49        1           0.000000634   -0.000001975    0.000007846
     50        1          -0.000013499   -0.000031191   -0.000011798
     51        6           0.000068704    0.000103483    0.000010542
     52        1           0.000000839   -0.000053510   -0.000012293
     53        6          -0.000081992    0.000073980   -0.000034786
     54        1           0.000023311   -0.000030289    0.000001779
     55        6           0.000018294    0.000023905    0.000084160
     56        1          -0.000018095    0.000015401   -0.000005763
     57        1          -0.000020322   -0.000018958   -0.000026566
     58        1           0.000012245   -0.000016361   -0.000013177
     59        6           0.000053762    0.000004881    0.000045007
     60        1          -0.000002774    0.000004991    0.000000108
     61        1          -0.000009757    0.000000916   -0.000001582
     62        1          -0.000013336   -0.000014236   -0.000028255
     63        6          -0.000042762   -0.000011401   -0.000044856
     64        1           0.000003221    0.000006090    0.000001111
     65        1           0.000015817   -0.000012500    0.000013514
     66        1          -0.000002533    0.000013174    0.000026879
     67        6           0.000005762    0.000049944   -0.000026799
     68        1          -0.000002266   -0.000016435   -0.000007999
     69        1          -0.000016116   -0.000023566    0.000038492
     70        1           0.000017870    0.000017750   -0.000006907
     71        6          -0.000030723   -0.000014141   -0.000033507
     72        1           0.000013899    0.000009213   -0.000006035
     73        1           0.000004874   -0.000004029    0.000024538
     74        1           0.000012368   -0.000016186    0.000005500
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000124073 RMS     0.000036771

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000096523 RMS     0.000018906
 Search for a local minimum.
 Step number  15 out of a maximum of  444
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    6    7    8    9   10
                                                     11   12   13   14   15
 DE= -2.05D-06 DEPred=-2.39D-06 R= 8.59D-01
 TightC=F SS=  1.41D+00  RLast= 1.52D-02 DXNew= 1.8675D+00 4.5460D-02
 Trust test= 8.59D-01 RLast= 1.52D-02 DXMaxT set to 1.11D+00
 ITU=  1  1  1  0  1  0  1  1  0  1  1  0  0  1  0
     Eigenvalues ---    0.00248   0.00337   0.00445   0.00583   0.00644
     Eigenvalues ---    0.00666   0.00699   0.00769   0.00882   0.01124
     Eigenvalues ---    0.01155   0.01218   0.01254   0.01264   0.01318
     Eigenvalues ---    0.01360   0.01387   0.01417   0.01422   0.01472
     Eigenvalues ---    0.01542   0.01634   0.01727   0.01963   0.02205
     Eigenvalues ---    0.02291   0.02433   0.02711   0.03059   0.03125
     Eigenvalues ---    0.03293   0.03337   0.03739   0.03778   0.03976
     Eigenvalues ---    0.04013   0.04079   0.04095   0.04243   0.04383
     Eigenvalues ---    0.04486   0.04532   0.04638   0.04722   0.04761
     Eigenvalues ---    0.04832   0.04872   0.04976   0.05074   0.05199
     Eigenvalues ---    0.05304   0.05331   0.05361   0.05424   0.05456
     Eigenvalues ---    0.05545   0.05590   0.05602   0.05758   0.05786
     Eigenvalues ---    0.05829   0.05870   0.06044   0.06168   0.06427
     Eigenvalues ---    0.06847   0.07054   0.07104   0.07130   0.07291
     Eigenvalues ---    0.07397   0.07500   0.07795   0.07833   0.07974
     Eigenvalues ---    0.08113   0.08312   0.08598   0.08759   0.08892
     Eigenvalues ---    0.09010   0.09065   0.09631   0.09923   0.09950
     Eigenvalues ---    0.09970   0.10013   0.10150   0.10268   0.10318
     Eigenvalues ---    0.10434   0.10489   0.10496   0.10504   0.10737
     Eigenvalues ---    0.11112   0.11204   0.11796   0.11811   0.12141
     Eigenvalues ---    0.13042   0.13216   0.14169   0.14310   0.14873
     Eigenvalues ---    0.15072   0.15440   0.15946   0.15980   0.15995
     Eigenvalues ---    0.16000   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16001   0.16001   0.16003   0.16009   0.16032
     Eigenvalues ---    0.16118   0.16377   0.16482   0.16992   0.17631
     Eigenvalues ---    0.18028   0.18995   0.19027   0.19225   0.21189
     Eigenvalues ---    0.22019   0.22149   0.22568   0.23037   0.23905
     Eigenvalues ---    0.24287   0.24873   0.25001   0.25117   0.25162
     Eigenvalues ---    0.25441   0.25702   0.25813   0.25882   0.26173
     Eigenvalues ---    0.26459   0.26571   0.27037   0.27391   0.27729
     Eigenvalues ---    0.28018   0.28150   0.28322   0.28390   0.29152
     Eigenvalues ---    0.29643   0.29977   0.30383   0.30993   0.32064
     Eigenvalues ---    0.33903   0.34971   0.35882   0.37915   0.39405
     Eigenvalues ---    0.40028   0.40615   0.41131   0.41583   0.41991
     Eigenvalues ---    0.42306   0.42509   0.42722   0.43763   0.44424
     Eigenvalues ---    0.45311   0.51166   0.51311   0.51334   0.51375
     Eigenvalues ---    0.51385   0.51395   0.51403   0.51451   0.51702
     Eigenvalues ---    0.53244   0.53336   0.53347   0.53375   0.53377
     Eigenvalues ---    0.53378   0.53387   0.53395   0.53446   0.53520
     Eigenvalues ---    0.53550   0.53657   0.54295   0.55262   0.55431
     Eigenvalues ---    0.55439   0.55445   0.55460   0.55480   0.55484
     Eigenvalues ---    0.55500   0.55511   0.55516   0.55520   0.55521
     Eigenvalues ---    0.55564   0.55732   0.70293   0.97045   1.00864
     Eigenvalues ---    1.00975
 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:    15   14   13   12   11   10    9    8    7    6
 RFO step:  Lambda=-2.90517066D-06.
 DidBck=F Rises=F RFO-DIIS coefs:    1.86619   -0.50862   -0.19116   -0.13894   -0.10612
                  RFO-DIIS coefs:    0.03734    0.02718   -0.00967    0.00529    0.01852
 Iteration  1 RMS(Cart)=  0.00262686 RMS(Int)=  0.00000960
 Iteration  2 RMS(Cart)=  0.00001041 RMS(Int)=  0.00000122
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000122
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.84168   0.00007   0.00028   0.00003   0.00030   1.84198
    R2        2.65263  -0.00003  -0.00006  -0.00002  -0.00009   2.65254
    R3        1.84160   0.00006   0.00030   0.00001   0.00031   1.84191
    R4        2.64524  -0.00005  -0.00025   0.00010  -0.00015   2.64509
    R5        2.50518  -0.00006  -0.00018  -0.00005  -0.00023   2.50495
    R6        2.83260   0.00005   0.00044   0.00003   0.00047   2.83307
    R7        2.65765  -0.00005  -0.00035   0.00001  -0.00034   2.65731
    R8        2.64333  -0.00001  -0.00015   0.00005  -0.00011   2.64322
    R9        1.84160   0.00007   0.00050  -0.00006   0.00044   1.84204
   R10        2.70070  -0.00004  -0.00007   0.00001  -0.00006   2.70064
   R11        2.67187  -0.00005   0.00038  -0.00027   0.00011   2.67198
   R12        2.66903  -0.00002   0.00003  -0.00006  -0.00003   2.66900
   R13        2.66694   0.00001  -0.00011   0.00009  -0.00002   2.66692
   R14        2.63940  -0.00002  -0.00014   0.00004  -0.00009   2.63930
   R15        2.63339  -0.00000  -0.00009   0.00005  -0.00004   2.63335
   R16        2.64548  -0.00003  -0.00014   0.00004  -0.00011   2.64537
   R17        2.29350  -0.00004   0.00017  -0.00012   0.00005   2.29356
   R18        2.75639  -0.00002   0.00014  -0.00019  -0.00004   2.75635
   R19        2.75883  -0.00002   0.00021  -0.00024  -0.00003   2.75880
   R20        2.65050  -0.00002  -0.00007  -0.00006  -0.00012   2.65038
   R21        2.07169   0.00002  -0.00013   0.00010  -0.00003   2.07167
   R22        2.07789  -0.00006  -0.00005  -0.00006  -0.00011   2.07778
   R23        2.90437  -0.00002   0.00010  -0.00012  -0.00003   2.90434
   R24        2.88197   0.00005   0.00022   0.00003   0.00025   2.88222
   R25        2.94007   0.00003   0.00020  -0.00003   0.00017   2.94024
   R26        2.88902  -0.00001   0.00001  -0.00003  -0.00002   2.88900
   R27        2.92013  -0.00001   0.00002  -0.00004  -0.00002   2.92011
   R28        2.94592  -0.00000  -0.00002   0.00004   0.00002   2.94594
   R29        2.07377   0.00002  -0.00014   0.00011  -0.00003   2.07373
   R30        2.08800   0.00000  -0.00009   0.00006  -0.00003   2.08797
   R31        2.88813  -0.00001  -0.00011   0.00000  -0.00011   2.88803
   R32        2.10046   0.00002  -0.00008   0.00007  -0.00000   2.10046
   R33        2.89460   0.00003   0.00008   0.00009   0.00017   2.89478
   R34        2.92424   0.00004  -0.00003   0.00016   0.00012   2.92436
   R35        2.88851  -0.00001   0.00009  -0.00017  -0.00009   2.88843
   R36        2.08276   0.00003  -0.00006   0.00010   0.00004   2.08280
   R37        2.08338   0.00003  -0.00018   0.00012  -0.00005   2.08332
   R38        2.86785  -0.00002  -0.00006   0.00001  -0.00005   2.86780
   R39        2.87885   0.00002  -0.00001   0.00005   0.00004   2.87889
   R40        2.95238   0.00007   0.00014   0.00013   0.00027   2.95265
   R41        2.94363   0.00004   0.00016  -0.00002   0.00014   2.94377
   R42        2.91204   0.00001  -0.00013   0.00011  -0.00002   2.91201
   R43        2.08171   0.00005  -0.00007   0.00011   0.00004   2.08176
   R44        2.94301   0.00002  -0.00035   0.00023  -0.00012   2.94289
   R45        2.92483   0.00005  -0.00030   0.00022  -0.00007   2.92475
   R46        2.07163   0.00001  -0.00001   0.00002   0.00001   2.07164
   R47        2.91039   0.00001  -0.00002   0.00003   0.00001   2.91040
   R48        2.91611  -0.00002   0.00014  -0.00020  -0.00006   2.91605
   R49        2.91959  -0.00001   0.00004  -0.00007  -0.00003   2.91956
   R50        2.08628   0.00002  -0.00015   0.00010  -0.00004   2.08623
   R51        2.93389   0.00001  -0.00009   0.00012   0.00003   2.93392
   R52        2.07474   0.00004  -0.00009   0.00012   0.00003   2.07477
   R53        2.07834  -0.00004  -0.00013   0.00001  -0.00011   2.07823
   R54        2.90374  -0.00000  -0.00011   0.00009  -0.00002   2.90372
   R55        2.07818  -0.00000  -0.00006   0.00004  -0.00002   2.07816
   R56        2.08934   0.00002  -0.00009   0.00008  -0.00001   2.08933
   R57        2.07935   0.00001  -0.00003   0.00005   0.00002   2.07936
   R58        2.92783  -0.00000  -0.00027   0.00014  -0.00013   2.92770
   R59        2.08229   0.00000  -0.00009   0.00005  -0.00004   2.08225
   R60        2.09265   0.00009  -0.00008   0.00018   0.00010   2.09276
   R61        2.08867  -0.00001  -0.00005   0.00004  -0.00002   2.08865
   R62        2.08448   0.00002  -0.00005   0.00007   0.00002   2.08450
   R63        2.09508   0.00005   0.00004   0.00010   0.00014   2.09522
   R64        2.08059   0.00001   0.00001   0.00001   0.00003   2.08061
   R65        2.08081   0.00000  -0.00010   0.00007  -0.00003   2.08078
   R66        2.08961   0.00003  -0.00018   0.00014  -0.00004   2.08957
   R67        2.09687   0.00002  -0.00019   0.00012  -0.00007   2.09680
   R68        2.07936  -0.00000  -0.00013   0.00007  -0.00006   2.07930
   R69        2.08557  -0.00000  -0.00022   0.00010  -0.00012   2.08546
   R70        2.08744  -0.00000  -0.00016   0.00009  -0.00007   2.08737
   R71        2.08129   0.00001  -0.00011   0.00008  -0.00003   2.08126
   R72        2.09574   0.00002  -0.00024   0.00015  -0.00008   2.09565
   R73        2.09743   0.00003  -0.00022   0.00015  -0.00007   2.09736
   R74        2.09579   0.00001  -0.00019   0.00012  -0.00008   2.09571
   R75        2.09245   0.00004  -0.00020   0.00016  -0.00004   2.09241
   R76        2.08008   0.00001  -0.00008   0.00008  -0.00001   2.08007
   R77        2.08181  -0.00001  -0.00007   0.00006  -0.00001   2.08180
   R78        2.08686   0.00001  -0.00008   0.00006  -0.00002   2.08684
   R79        2.08048   0.00001  -0.00010   0.00009  -0.00002   2.08046
    A1        1.84517  -0.00002  -0.00035   0.00003  -0.00032   1.84485
    A2        1.84673   0.00001  -0.00054   0.00045  -0.00009   1.84664
    A3        2.20654  -0.00000   0.00019  -0.00006   0.00012   2.20666
    A4        2.01826   0.00006   0.00064   0.00000   0.00064   2.01889
    A5        1.85218  -0.00007  -0.00015  -0.00020  -0.00035   1.85183
    A6        2.04987  -0.00002   0.00016  -0.00023  -0.00007   2.04980
    A7        2.00011  -0.00001   0.00037  -0.00027   0.00010   2.00021
    A8        1.99924  -0.00000   0.00026  -0.00018   0.00008   1.99932
    A9        2.10453   0.00009   0.00013   0.00006   0.00019   2.10472
   A10        2.05069  -0.00010   0.00020  -0.00046  -0.00026   2.05043
   A11        2.08771   0.00001  -0.00007   0.00010   0.00003   2.08774
   A12        1.86937  -0.00000  -0.00014  -0.00004  -0.00017   1.86919
   A13        1.83369   0.00004  -0.00033   0.00052   0.00019   1.83388
   A14        1.84639  -0.00003  -0.00028  -0.00000  -0.00028   1.84611
   A15        1.93531  -0.00004   0.00012  -0.00040  -0.00029   1.93502
   A16        1.92722   0.00002   0.00010  -0.00002   0.00008   1.92730
   A17        2.03965   0.00002   0.00043  -0.00001   0.00043   2.04008
   A18        1.96581   0.00001  -0.00003   0.00009   0.00006   1.96587
   A19        1.94579  -0.00000   0.00026  -0.00027  -0.00001   1.94578
   A20        1.83865   0.00000  -0.00015   0.00012  -0.00004   1.83861
   A21        1.80050  -0.00000  -0.00009   0.00006  -0.00003   1.80047
   A22        1.94806  -0.00001   0.00009  -0.00019  -0.00010   1.94796
   A23        1.96895   0.00000  -0.00005   0.00018   0.00012   1.96908
   A24        1.89248   0.00002  -0.00010   0.00026   0.00016   1.89265
   A25        1.86333   0.00001   0.00006  -0.00009  -0.00004   1.86329
   A26        2.02299  -0.00005   0.00037  -0.00053  -0.00016   2.02283
   A27        1.85828  -0.00002  -0.00014  -0.00001  -0.00015   1.85813
   A28        1.90511   0.00003  -0.00022   0.00039   0.00017   1.90528
   A29        1.91452   0.00001   0.00001   0.00000   0.00001   1.91452
   A30        1.89525  -0.00001   0.00009  -0.00014  -0.00005   1.89520
   A31        1.97181   0.00000  -0.00030   0.00029  -0.00001   1.97180
   A32        2.06185   0.00001  -0.00014   0.00020   0.00006   2.06191
   A33        1.89696   0.00000   0.00016  -0.00019  -0.00004   1.89692
   A34        1.88000   0.00000   0.00018  -0.00012   0.00006   1.88006
   A35        1.74865  -0.00001   0.00004  -0.00007  -0.00003   1.74862
   A36        2.07971   0.00002  -0.00006   0.00016   0.00010   2.07981
   A37        2.06653   0.00001  -0.00000   0.00004   0.00004   2.06657
   A38        2.13532  -0.00003   0.00005  -0.00019  -0.00014   2.13517
   A39        1.86068  -0.00000  -0.00014   0.00012  -0.00003   1.86066
   A40        1.94338   0.00000  -0.00002   0.00004   0.00001   1.94339
   A41        1.91612  -0.00000   0.00033  -0.00021   0.00012   1.91624
   A42        1.91862   0.00001  -0.00029   0.00019  -0.00010   1.91852
   A43        1.90421  -0.00001   0.00013  -0.00007   0.00006   1.90427
   A44        1.91968  -0.00001  -0.00001  -0.00005  -0.00006   1.91962
   A45        1.89781  -0.00002   0.00019  -0.00056  -0.00037   1.89744
   A46        1.87423   0.00002  -0.00046   0.00057   0.00010   1.87434
   A47        1.86945  -0.00000   0.00009   0.00009   0.00018   1.86963
   A48        1.95931   0.00001  -0.00020   0.00026   0.00006   1.95937
   A49        1.89112  -0.00000   0.00001  -0.00003  -0.00002   1.89110
   A50        1.96868  -0.00001   0.00038  -0.00035   0.00004   1.96872
   A51        1.81256  -0.00002  -0.00029   0.00010  -0.00019   1.81237
   A52        1.85925   0.00002  -0.00024   0.00018  -0.00006   1.85919
   A53        1.91460  -0.00001   0.00030  -0.00040  -0.00010   1.91450
   A54        1.96546   0.00002  -0.00008   0.00028   0.00019   1.96565
   A55        1.96708  -0.00000   0.00027  -0.00003   0.00024   1.96732
   A56        1.93714  -0.00001   0.00001  -0.00012  -0.00012   1.93702
   A57        1.80247  -0.00001   0.00008  -0.00008  -0.00001   1.80246
   A58        2.04757   0.00004   0.00007   0.00022   0.00029   2.04786
   A59        2.11026  -0.00001   0.00006  -0.00015  -0.00008   2.11018
   A60        1.85914  -0.00001  -0.00031   0.00003  -0.00028   1.85886
   A61        1.78418   0.00002  -0.00016   0.00024   0.00008   1.78425
   A62        1.82742  -0.00002   0.00015  -0.00021  -0.00006   1.82736
   A63        1.94954  -0.00002   0.00039  -0.00056  -0.00017   1.94937
   A64        1.92607  -0.00000  -0.00014   0.00007  -0.00006   1.92600
   A65        1.75119   0.00002   0.00003   0.00017   0.00020   1.75138
   A66        1.95141   0.00001  -0.00012   0.00014   0.00002   1.95144
   A67        1.92088  -0.00000  -0.00051   0.00038  -0.00012   1.92075
   A68        1.95597  -0.00001   0.00036  -0.00021   0.00015   1.95612
   A69        1.86830  -0.00000   0.00003  -0.00003  -0.00000   1.86830
   A70        1.88180   0.00000   0.00010  -0.00007   0.00003   1.88183
   A71        1.91910   0.00000   0.00003  -0.00010  -0.00007   1.91903
   A72        1.94200   0.00001  -0.00021   0.00020   0.00000   1.94200
   A73        1.89468  -0.00001  -0.00007  -0.00000  -0.00008   1.89460
   A74        1.95600  -0.00000   0.00012  -0.00001   0.00011   1.95611
   A75        1.97374  -0.00002   0.00024  -0.00032  -0.00008   1.97367
   A76        1.88486  -0.00002  -0.00009  -0.00007  -0.00016   1.88470
   A77        1.89078   0.00005  -0.00023   0.00039   0.00016   1.89094
   A78        1.77222   0.00002  -0.00015   0.00025   0.00009   1.77231
   A79        2.03069  -0.00002  -0.00021   0.00010  -0.00011   2.03058
   A80        1.90290  -0.00002   0.00048  -0.00041   0.00008   1.90298
   A81        1.97006   0.00001  -0.00035   0.00028  -0.00007   1.96999
   A82        1.92234   0.00000   0.00016   0.00004   0.00020   1.92254
   A83        1.83785   0.00003   0.00001   0.00010   0.00012   1.83797
   A84        1.85686  -0.00000  -0.00015  -0.00004  -0.00019   1.85667
   A85        1.94183  -0.00003  -0.00013  -0.00021  -0.00034   1.94149
   A86        1.93655  -0.00001   0.00048  -0.00018   0.00029   1.93684
   A87        1.94683  -0.00000   0.00001   0.00004   0.00005   1.94688
   A88        1.94029   0.00000   0.00021  -0.00022  -0.00001   1.94028
   A89        1.92497   0.00000  -0.00010   0.00010   0.00000   1.92497
   A90        1.90327  -0.00000   0.00002  -0.00008  -0.00006   1.90321
   A91        1.87821   0.00000  -0.00001   0.00008   0.00007   1.87828
   A92        1.86750   0.00000  -0.00015   0.00009  -0.00006   1.86745
   A93        1.77105  -0.00001   0.00034  -0.00029   0.00004   1.77109
   A94        1.94271  -0.00000   0.00016  -0.00003   0.00012   1.94283
   A95        1.95194   0.00001  -0.00026   0.00037   0.00011   1.95205
   A96        1.95586  -0.00000  -0.00011  -0.00014  -0.00025   1.95560
   A97        1.94212  -0.00001   0.00002  -0.00008  -0.00006   1.94206
   A98        1.89874   0.00001  -0.00011   0.00015   0.00004   1.89878
   A99        1.91197  -0.00000   0.00006  -0.00007  -0.00001   1.91196
   A100       1.93519   0.00001   0.00005  -0.00003   0.00002   1.93521
   A101       1.92604  -0.00001   0.00004  -0.00017  -0.00013   1.92591
   A102       1.90118  -0.00001   0.00041  -0.00012   0.00028   1.90146
   A103       1.90383   0.00000  -0.00007   0.00000  -0.00007   1.90377
   A104       1.88507   0.00001  -0.00049   0.00039  -0.00010   1.88498
   A105       1.84946   0.00002  -0.00021   0.00020  -0.00001   1.84945
   A106       1.96539   0.00000   0.00023  -0.00017   0.00005   1.96544
   A107       1.88566  -0.00001  -0.00013  -0.00012  -0.00024   1.88541
   A108       1.96254  -0.00002   0.00018  -0.00005   0.00013   1.96268
   A109       1.91605   0.00002   0.00002   0.00032   0.00034   1.91639
   A110       1.88333  -0.00001  -0.00010  -0.00017  -0.00027   1.88306
   A111       1.97773  -0.00001  -0.00017   0.00004  -0.00013   1.97760
   A112       1.92348   0.00001  -0.00013   0.00011  -0.00002   1.92346
   A113       1.87578  -0.00002   0.00002  -0.00013  -0.00011   1.87567
   A114       1.92275  -0.00001   0.00000  -0.00007  -0.00007   1.92269
   A115       1.88703   0.00002   0.00020  -0.00000   0.00020   1.88723
   A116       1.87319   0.00000   0.00009   0.00004   0.00013   1.87332
   A117       1.87432  -0.00001  -0.00051  -0.00002  -0.00053   1.87379
   A118       1.93864   0.00001   0.00068  -0.00008   0.00060   1.93924
   A119       1.90931   0.00000  -0.00006   0.00003  -0.00003   1.90928
   A120       2.03850  -0.00000   0.00024  -0.00016   0.00009   2.03859
   A121       1.83757   0.00002  -0.00032   0.00042   0.00010   1.83768
   A122       1.86040  -0.00002  -0.00010  -0.00016  -0.00026   1.86014
   A123       1.93201   0.00000  -0.00015   0.00036   0.00021   1.93222
   A124       1.72557   0.00000   0.00021  -0.00027  -0.00006   1.72551
   A125       1.95909  -0.00002   0.00052  -0.00054  -0.00002   1.95907
   A126       2.05697  -0.00000  -0.00042   0.00016  -0.00026   2.05671
   A127       1.87754   0.00002  -0.00041   0.00047   0.00006   1.87760
   A128       1.91150  -0.00000   0.00036  -0.00030   0.00006   1.91156
   A129       1.87421  -0.00001   0.00016  -0.00015   0.00001   1.87422
   A130       1.94875   0.00004   0.00009   0.00011   0.00020   1.94895
   A131       1.94327   0.00002   0.00005   0.00007   0.00012   1.94339
   A132       1.89727  -0.00003  -0.00015  -0.00005  -0.00020   1.89708
   A133       1.89745  -0.00000  -0.00011   0.00005  -0.00006   1.89739
   A134       1.90160  -0.00002  -0.00005  -0.00003  -0.00009   1.90152
   A135       1.86382  -0.00000  -0.00004  -0.00006  -0.00011   1.86371
   A136       1.96020   0.00002   0.00000   0.00015   0.00015   1.96035
   A137       1.93940   0.00002   0.00010   0.00003   0.00013   1.93954
   A138       1.90485  -0.00001   0.00000  -0.00002  -0.00002   1.90483
   A139       1.90305  -0.00003  -0.00002  -0.00018  -0.00020   1.90285
   A140       1.89163  -0.00000  -0.00005   0.00007   0.00002   1.89165
   A141       1.87628  -0.00001   0.00015  -0.00014   0.00001   1.87629
   A142       1.96597   0.00001   0.00010  -0.00001   0.00009   1.96606
   A143       1.94695   0.00002   0.00005   0.00007   0.00012   1.94707
   A144       1.88927  -0.00001  -0.00014   0.00004  -0.00009   1.88918
   A145       1.89831  -0.00001  -0.00007  -0.00002  -0.00009   1.89823
   A146       1.88536  -0.00001  -0.00011   0.00005  -0.00006   1.88530
   A147       1.94279   0.00001  -0.00008   0.00002  -0.00006   1.94273
   A148       1.96177   0.00001   0.00026  -0.00001   0.00026   1.96203
   A149       1.87262  -0.00002   0.00013  -0.00023  -0.00010   1.87252
   A150       1.89392  -0.00000  -0.00004   0.00008   0.00004   1.89396
   A151       1.89792  -0.00000  -0.00015   0.00004  -0.00011   1.89780
   A152       1.89329   0.00000  -0.00013   0.00009  -0.00004   1.89324
   A153       1.92370  -0.00001   0.00003  -0.00006  -0.00003   1.92367
   A154       1.91404   0.00000   0.00004  -0.00001   0.00003   1.91407
   A155       1.94539  -0.00003   0.00011  -0.00026  -0.00014   1.94525
   A156       1.89217   0.00001  -0.00010   0.00019   0.00009   1.89225
   A157       1.89338   0.00002  -0.00001   0.00014   0.00013   1.89352
   A158       1.89409   0.00000  -0.00008   0.00000  -0.00008   1.89401
    D1        2.52196   0.00002   0.00035   0.00022   0.00057   2.52253
    D2        0.39802   0.00000   0.00076  -0.00011   0.00064   0.39866
    D3       -1.72106   0.00000   0.00051  -0.00007   0.00045  -1.72061
    D4        0.95962  -0.00001  -0.00040  -0.00014  -0.00053   0.95909
    D5       -1.20392  -0.00000  -0.00018  -0.00017  -0.00034  -1.20427
    D6        3.04331  -0.00000  -0.00023  -0.00020  -0.00043   3.04288
    D7       -2.91285  -0.00000  -0.00126   0.00033  -0.00094  -2.91378
    D8        0.28860  -0.00001  -0.00087  -0.00003  -0.00090   0.28770
    D9        1.66850   0.00001   0.00038   0.00024   0.00062   1.66911
   D10       -0.51381   0.00002   0.00035   0.00042   0.00076  -0.51305
   D11       -2.57959   0.00001  -0.00003   0.00054   0.00051  -2.57908
   D12       -2.58710  -0.00001  -0.00479   0.00014  -0.00464  -2.59174
   D13        1.44758  -0.00000  -0.00520   0.00041  -0.00479   1.44279
   D14       -0.60136   0.00001  -0.00545   0.00064  -0.00481  -0.60618
   D15        1.04682  -0.00003  -0.00740  -0.00084  -0.00825   1.03857
   D16       -1.08197  -0.00004  -0.00749  -0.00096  -0.00845  -1.09042
   D17        3.12135  -0.00004  -0.00756  -0.00092  -0.00848   3.11288
   D18        3.12061  -0.00001   0.00029   0.00029   0.00058   3.12119
   D19       -1.08399   0.00002  -0.00005   0.00073   0.00068  -1.08331
   D20        1.01399   0.00001  -0.00002   0.00047   0.00045   1.01444
   D21       -1.54399  -0.00000  -0.00101  -0.00014  -0.00115  -1.54514
   D22        0.40272  -0.00000  -0.00112  -0.00005  -0.00117   0.40156
   D23        2.46141  -0.00001  -0.00072  -0.00035  -0.00107   2.46034
   D24       -2.83445  -0.00001  -0.00262  -0.00110  -0.00372  -2.83818
   D25        1.36126  -0.00001  -0.00260  -0.00112  -0.00372   1.35754
   D26       -0.76099  -0.00003  -0.00261  -0.00134  -0.00395  -0.76494
   D27        2.73821   0.00001  -0.00054   0.00021  -0.00034   2.73787
   D28       -1.39262   0.00000  -0.00033   0.00018  -0.00014  -1.39276
   D29        0.68559  -0.00002  -0.00039  -0.00021  -0.00061   0.68498
   D30       -3.11723   0.00000   0.00009   0.00005   0.00013  -3.11709
   D31        1.08620   0.00001   0.00010   0.00009   0.00019   1.08638
   D32       -1.03753  -0.00000   0.00013  -0.00002   0.00010  -1.03743
   D33        0.97535  -0.00000  -0.00066  -0.00004  -0.00069   0.97466
   D34        3.08108  -0.00000  -0.00059  -0.00019  -0.00078   3.08029
   D35       -1.17054  -0.00001  -0.00088   0.00010  -0.00078  -1.17133
   D36       -2.99083  -0.00003  -0.00015  -0.00115  -0.00130  -2.99213
   D37        1.21419  -0.00002  -0.00012  -0.00106  -0.00118   1.21300
   D38       -0.91560  -0.00003  -0.00016  -0.00114  -0.00130  -0.91690
   D39       -0.64641  -0.00001  -0.00031  -0.00086  -0.00117  -0.64758
   D40       -2.64240  -0.00001  -0.00012  -0.00094  -0.00106  -2.64346
   D41        1.50244   0.00001  -0.00042  -0.00052  -0.00094   1.50150
   D42        2.79730  -0.00001  -0.00128   0.00025  -0.00103   2.79626
   D43        0.80130  -0.00000  -0.00109   0.00017  -0.00092   0.80038
   D44       -1.33704   0.00001  -0.00139   0.00059  -0.00080  -1.33784
   D45       -0.35329   0.00001  -0.00052   0.00099   0.00047  -0.35282
   D46        1.71790   0.00003  -0.00109   0.00149   0.00040   1.71829
   D47       -2.37956   0.00003  -0.00073   0.00120   0.00047  -2.37908
   D48        2.47984  -0.00001   0.00052  -0.00024   0.00028   2.48012
   D49       -1.73216   0.00001  -0.00006   0.00026   0.00020  -1.73195
   D50        0.45358   0.00001   0.00030  -0.00002   0.00028   0.45385
   D51        1.24529   0.00001   0.00084  -0.00100  -0.00016   1.24512
   D52       -2.86973  -0.00000   0.00086  -0.00122  -0.00036  -2.87010
   D53       -0.68401  -0.00000   0.00087  -0.00111  -0.00024  -0.68425
   D54       -1.59722  -0.00000  -0.00016   0.00011  -0.00005  -1.59727
   D55        0.57095  -0.00001  -0.00014  -0.00012  -0.00025   0.57070
   D56        2.75668  -0.00001  -0.00012  -0.00001  -0.00013   2.75655
   D57       -0.58014   0.00001   0.00108   0.00054   0.00162  -0.57852
   D58       -2.58449  -0.00001   0.00156   0.00015   0.00171  -2.58278
   D59        1.49075  -0.00001   0.00140   0.00011   0.00151   1.49226
   D60        1.43374   0.00001   0.00079   0.00059   0.00138   1.43512
   D61       -0.57061  -0.00001   0.00127   0.00020   0.00147  -0.56913
   D62       -2.77855  -0.00001   0.00111   0.00016   0.00127  -2.77728
   D63       -2.62018   0.00001   0.00142   0.00018   0.00160  -2.61858
   D64        1.65866  -0.00001   0.00190  -0.00021   0.00169   1.66035
   D65       -0.54929  -0.00001   0.00174  -0.00025   0.00149  -0.54780
   D66        0.70956  -0.00002  -0.00184  -0.00044  -0.00227   0.70729
   D67       -1.44458  -0.00003  -0.00209  -0.00033  -0.00242  -1.44700
   D68        2.74177  -0.00001  -0.00209  -0.00030  -0.00240   2.73937
   D69       -1.30737  -0.00001  -0.00157  -0.00039  -0.00195  -1.30932
   D70        2.82168  -0.00001  -0.00182  -0.00028  -0.00210   2.81958
   D71        0.72484  -0.00000  -0.00182  -0.00025  -0.00208   0.72276
   D72        2.74263   0.00001  -0.00220   0.00021  -0.00199   2.74063
   D73        0.58848   0.00001  -0.00245   0.00032  -0.00214   0.58635
   D74       -1.50835   0.00002  -0.00246   0.00034  -0.00212  -1.51047
   D75        2.85781  -0.00000  -0.00031  -0.00000  -0.00032   2.85749
   D76        0.81947   0.00000  -0.00002  -0.00009  -0.00011   0.81936
   D77       -1.44869   0.00001  -0.00043   0.00017  -0.00026  -1.44896
   D78       -1.41095  -0.00000  -0.00028  -0.00004  -0.00032  -1.41127
   D79        2.83390   0.00000   0.00001  -0.00012  -0.00011   2.83379
   D80        0.56574   0.00001  -0.00040   0.00013  -0.00027   0.56547
   D81        0.73042   0.00000  -0.00030   0.00010  -0.00020   0.73022
   D82       -1.30792   0.00001  -0.00001   0.00002   0.00001  -1.30791
   D83        2.70710   0.00001  -0.00042   0.00027  -0.00015   2.70695
   D84        3.02687  -0.00001   0.00034  -0.00058  -0.00024   3.02663
   D85        0.84563   0.00001   0.00002  -0.00000   0.00002   0.84565
   D86       -1.32056   0.00001   0.00050  -0.00045   0.00005  -1.32052
   D87        0.92666  -0.00001   0.00011  -0.00035  -0.00024   0.92642
   D88       -1.25458   0.00001  -0.00021   0.00023   0.00002  -1.25456
   D89        2.86242   0.00001   0.00027  -0.00022   0.00005   2.86246
   D90       -1.19210  -0.00001   0.00018  -0.00050  -0.00032  -1.19242
   D91        2.90984   0.00001  -0.00014   0.00008  -0.00006   2.90978
   D92        0.74365   0.00001   0.00034  -0.00037  -0.00003   0.74362
   D93        2.90930  -0.00001  -0.00023  -0.00002  -0.00024   2.90906
   D94       -1.27501  -0.00001   0.00035  -0.00023   0.00012  -1.27490
   D95        0.81291  -0.00000  -0.00021   0.00013  -0.00007   0.81283
   D96       -1.26003  -0.00000  -0.00019  -0.00000  -0.00019  -1.26022
   D97        0.83884  -0.00000   0.00038  -0.00022   0.00016   0.83901
   D98        2.92676   0.00001  -0.00017   0.00015  -0.00002   2.92674
   D99        0.84453  -0.00001  -0.00017  -0.00010  -0.00027   0.84426
   D100       2.94340  -0.00001   0.00040  -0.00032   0.00009   2.94349
   D101      -1.25186  -0.00000  -0.00015   0.00005  -0.00010  -1.25197
   D102       1.17796   0.00000  -0.00032   0.00021  -0.00011   1.17785
   D103      -2.91526   0.00000   0.00034  -0.00002   0.00032  -2.91494
   D104      -0.85551  -0.00001   0.00013  -0.00001   0.00012  -0.85539
   D105      -0.96088  -0.00000  -0.00023   0.00014  -0.00010  -0.96098
   D106       1.22908  -0.00000   0.00043  -0.00010   0.00033   1.22942
   D107      -2.99435  -0.00001   0.00022  -0.00009   0.00013  -2.99422
   D108      -2.97879  -0.00000  -0.00014   0.00007  -0.00007  -2.97886
   D109      -0.78883   0.00000   0.00053  -0.00017   0.00036  -0.78847
   D110       1.27092  -0.00001   0.00032  -0.00016   0.00016   1.27108
   D111      -1.02221  -0.00002  -0.00268  -0.00023  -0.00291  -1.02512
   D112      -3.10406  -0.00003  -0.00260  -0.00042  -0.00302  -3.10708
   D113       1.08124  -0.00002  -0.00260  -0.00025  -0.00285   1.07839
   D114       1.12000   0.00000  -0.00273   0.00005  -0.00268   1.11733
   D115      -0.96185  -0.00001  -0.00265  -0.00014  -0.00279  -0.96463
   D116      -3.05973   0.00000  -0.00264   0.00002  -0.00262  -3.06235
   D117      -3.13329   0.00000  -0.00302   0.00027  -0.00276  -3.13605
   D118       1.06804  -0.00001  -0.00294   0.00008  -0.00287   1.06517
   D119      -1.02984   0.00000  -0.00294   0.00024  -0.00270  -1.03254
   D120       3.06803   0.00001  -0.00116   0.00085  -0.00031   3.06772
   D121      -1.13161  -0.00000  -0.00103   0.00050  -0.00053  -1.13214
   D122       0.99634   0.00001  -0.00125   0.00094  -0.00031   0.99603
   D123      -1.11040   0.00000  -0.00113   0.00072  -0.00040  -1.11081
   D124       0.97314  -0.00001  -0.00100   0.00038  -0.00062   0.97252
   D125       3.10109   0.00001  -0.00122   0.00082  -0.00040   3.10069
   D126       0.85797   0.00000  -0.00085   0.00049  -0.00036   0.85760
   D127       2.94151  -0.00001  -0.00073   0.00015  -0.00058   2.94093
   D128      -1.21373   0.00001  -0.00095   0.00059  -0.00036  -1.21409
   D129      -0.89768  -0.00001   0.00057  -0.00092  -0.00036  -0.89804
   D130      -3.06826  -0.00001   0.00100  -0.00112  -0.00011  -3.06837
   D131       1.20051   0.00000   0.00029  -0.00044  -0.00014   1.20036
   D132      -3.05123  -0.00001   0.00039  -0.00078  -0.00039  -3.05162
   D133       1.06138  -0.00001   0.00083  -0.00098  -0.00015   1.06123
   D134      -0.95304   0.00000   0.00012  -0.00030  -0.00018  -0.95322
   D135       1.25055  -0.00001   0.00014  -0.00050  -0.00036   1.25019
   D136      -0.92003  -0.00001   0.00058  -0.00069  -0.00011  -0.92015
   D137      -2.93445   0.00000  -0.00013  -0.00001  -0.00015  -2.93459
   D138       1.57070   0.00001   0.00064  -0.00018   0.00046   1.57116
   D139      -0.52032  -0.00000   0.00081  -0.00037   0.00044  -0.51988
   D140      -2.65753  -0.00001   0.00058  -0.00026   0.00033  -2.65720
   D141      -1.50902  -0.00000   0.00105  -0.00056   0.00049  -1.50853
   D142       2.68314  -0.00002   0.00122  -0.00075   0.00047   2.68362
   D143       0.54594  -0.00002   0.00099  -0.00063   0.00036   0.54630
   D144       1.17351  -0.00001   0.00042  -0.00030   0.00012   1.17363
   D145      -0.95495  -0.00000   0.00023  -0.00007   0.00016  -0.95478
   D146      -3.02353  -0.00000   0.00035  -0.00011   0.00024  -3.02329
   D147      -3.05168   0.00000   0.00005  -0.00002   0.00003  -3.05165
   D148       1.10305   0.00001  -0.00014   0.00021   0.00007   1.10312
   D149      -0.96553   0.00001  -0.00003   0.00018   0.00015  -0.96538
   D150      -0.95460  -0.00000   0.00002  -0.00002   0.00000  -0.95460
   D151      -3.08305   0.00000  -0.00016   0.00021   0.00005  -3.08301
   D152       1.13155   0.00000  -0.00005   0.00017   0.00012   1.13167
   D153       0.83612  -0.00000  -0.00055   0.00008  -0.00046   0.83565
   D154      -1.32124   0.00001  -0.00062   0.00030  -0.00032  -1.32156
   D155       2.91464  -0.00001  -0.00029  -0.00003  -0.00032   2.91432
   D156      -1.19705   0.00001  -0.00064   0.00011  -0.00053  -1.19759
   D157       2.92877   0.00001  -0.00072   0.00033  -0.00039   2.92838
   D158       0.88147   0.00000  -0.00039  -0.00000  -0.00039   0.88108
   D159       2.98034  -0.00000  -0.00036  -0.00005  -0.00041   2.97994
   D160       0.82299   0.00001  -0.00044   0.00017  -0.00026   0.82272
   D161      -1.22432  -0.00001  -0.00011  -0.00016  -0.00027  -1.22458
   D162      -0.84440  -0.00001   0.00065  -0.00074  -0.00009  -0.84449
   D163       1.13151  -0.00001   0.00012  -0.00038  -0.00025   1.13125
   D164      -2.92778   0.00000   0.00043  -0.00029   0.00013  -2.92765
   D165      -2.92943   0.00000   0.00084  -0.00057   0.00027  -2.92916
   D166      -0.95352   0.00000   0.00031  -0.00021   0.00010  -0.95342
   D167       1.27038   0.00001   0.00062  -0.00013   0.00049   1.27087
   D168       1.21121   0.00000   0.00068  -0.00046   0.00022   1.21143
   D169      -3.09606  -0.00000   0.00016  -0.00010   0.00005  -3.09601
   D170      -0.87217   0.00001   0.00046  -0.00002   0.00044  -0.87173
   D171       1.22805  -0.00000  -0.00008   0.00035   0.00027   1.22831
   D172      -0.78701   0.00002   0.00001   0.00042   0.00043  -0.78658
   D173      -2.84991   0.00004  -0.00037   0.00070   0.00033  -2.84959
   D174      -3.01057  -0.00003   0.00019  -0.00028  -0.00009  -3.01066
   D175       1.25755  -0.00001   0.00028  -0.00021   0.00008   1.25763
   D176      -0.80535   0.00001  -0.00010   0.00007  -0.00003  -0.80537
   D177      -0.83038  -0.00002   0.00021  -0.00021   0.00001  -0.83037
   D178      -2.84544  -0.00000   0.00030  -0.00013   0.00017  -2.84527
   D179       1.37485   0.00002  -0.00008   0.00015   0.00007   1.37491
   D180       1.60965  -0.00003  -0.00054   0.00004  -0.00050   1.60915
   D181      -2.70640  -0.00002  -0.00064   0.00006  -0.00058  -2.70699
   D182      -0.53658  -0.00002  -0.00082   0.00018  -0.00065  -0.53723
   D183      -0.40062  -0.00000  -0.00053   0.00019  -0.00034  -0.40096
   D184       1.56651   0.00000  -0.00063   0.00020  -0.00043   1.56608
   D185      -2.54685   0.00001  -0.00081   0.00032  -0.00049  -2.54734
   D186      -2.62364  -0.00002  -0.00064  -0.00006  -0.00070  -2.62434
   D187      -0.65650  -0.00002  -0.00074  -0.00005  -0.00079  -0.65730
   D188       1.51332  -0.00001  -0.00092   0.00007  -0.00085   1.51247
   D189      -0.38852  -0.00001  -0.00116  -0.00003  -0.00119  -0.38972
   D190       1.68403  -0.00000  -0.00147   0.00013  -0.00134   1.68269
   D191      -2.51018   0.00001  -0.00081  -0.00001  -0.00082  -2.51100
   D192      -2.39581  -0.00001  -0.00108  -0.00007  -0.00115  -2.39695
   D193      -0.32325  -0.00000  -0.00139   0.00009  -0.00129  -0.32455
   D194       1.76572   0.00001  -0.00073  -0.00004  -0.00077   1.76495
   D195       2.00539  -0.00001  -0.00084  -0.00026  -0.00110   2.00429
   D196      -2.20524  -0.00000  -0.00115  -0.00010  -0.00125  -2.20649
   D197      -0.11627   0.00000  -0.00049  -0.00024  -0.00073  -0.11700
   D198       2.99028   0.00002   0.00040   0.00043   0.00083   2.99111
   D199       0.91082   0.00002   0.00064   0.00010   0.00074   0.91156
   D200      -1.24200  -0.00000   0.00122  -0.00041   0.00080  -1.24120
   D201      -1.30671   0.00002   0.00041   0.00043   0.00084  -1.30587
   D202       2.89701   0.00001   0.00064   0.00010   0.00074   2.89775
   D203       0.74419  -0.00001   0.00122  -0.00041   0.00081   0.74500
   D204       0.62986  -0.00000   0.00006   0.00048   0.00054   0.63040
   D205      -1.44960  -0.00001   0.00030   0.00014   0.00044  -1.44916
   D206       2.68076  -0.00002   0.00088  -0.00037   0.00051   2.68127
   D207      -0.96254  -0.00000   0.00028  -0.00017   0.00012  -0.96242
   D208       1.18715  -0.00000   0.00058  -0.00048   0.00010   1.18725
   D209      -3.07615  -0.00000   0.00041  -0.00037   0.00004  -3.07611
   D210       1.08942   0.00000   0.00031  -0.00015   0.00016   1.08958
   D211      -3.04408   0.00000   0.00061  -0.00047   0.00014  -3.04394
   D212      -1.02420   0.00000   0.00043  -0.00035   0.00008  -1.02412
   D213      -3.03341   0.00000   0.00027  -0.00003   0.00024  -3.03316
   D214      -0.88372  -0.00000   0.00057  -0.00034   0.00023  -0.88350
   D215       1.13616  -0.00000   0.00040  -0.00023   0.00017   1.13633
   D216       1.03635   0.00001  -0.00027   0.00035   0.00008   1.03643
   D217      -1.08314  -0.00000  -0.00062   0.00050  -0.00011  -1.08325
   D218      -3.13693  -0.00001  -0.00022   0.00010  -0.00012  -3.13705
   D219      -1.00741   0.00001  -0.00025   0.00031   0.00007  -1.00734
   D220      -3.12690  -0.00000  -0.00059   0.00047  -0.00013  -3.12703
   D221       1.10249  -0.00001  -0.00020   0.00006  -0.00014   1.10235
   D222      -3.13250   0.00001  -0.00009   0.00018   0.00009  -3.13241
   D223       1.03120   0.00000  -0.00044   0.00033  -0.00011   1.03109
   D224      -1.02259  -0.00000  -0.00004  -0.00007  -0.00012  -1.02271
   D225      -1.11340  -0.00000  -0.00035  -0.00008  -0.00042  -1.11382
   D226       1.05054  -0.00000  -0.00064   0.00005  -0.00059   1.04996
   D227       3.09256   0.00001  -0.00041   0.00006  -0.00035   3.09221
   D228       0.92513  -0.00001  -0.00034  -0.00017  -0.00051   0.92462
   D229       3.08907  -0.00001  -0.00063  -0.00004  -0.00068   3.08840
   D230      -1.15210   0.00000  -0.00041  -0.00003  -0.00044  -1.15254
   D231       3.07709  -0.00001  -0.00057   0.00008  -0.00049   3.07660
   D232      -1.04215  -0.00001  -0.00086   0.00021  -0.00066  -1.04280
   D233       0.99986   0.00001  -0.00064   0.00022  -0.00042   0.99945
   D234       2.36538  -0.00000  -0.00026   0.00003  -0.00023   2.36515
   D235      -1.81253   0.00000   0.00010  -0.00015  -0.00005  -1.81258
   D236       0.25309   0.00000  -0.00003   0.00001  -0.00002   0.25307
   D237       0.11928  -0.00001  -0.00022   0.00004  -0.00018   0.11911
   D238       2.22456  -0.00001   0.00015  -0.00014   0.00001   2.22457
   D239      -1.99300  -0.00000   0.00002   0.00001   0.00003  -1.99297
   D240      -1.87067  -0.00001  -0.00023  -0.00005  -0.00028  -1.87095
   D241       0.23461  -0.00001   0.00013  -0.00023  -0.00010   0.23451
   D242       2.30024  -0.00000   0.00000  -0.00008  -0.00008   2.30016
   D243      -0.45351  -0.00001   0.00075  -0.00012   0.00063  -0.45288
   D244      -2.52767   0.00000   0.00043   0.00015   0.00058  -2.52709
   D245       1.62520  -0.00000   0.00064   0.00011   0.00076   1.62596
   D246      -2.59343  -0.00002   0.00124  -0.00041   0.00083  -2.59260
   D247       1.61561  -0.00001   0.00092  -0.00014   0.00078   1.61638
   D248      -0.51471  -0.00001   0.00113  -0.00018   0.00095  -0.51376
   D249       1.62601   0.00001   0.00120  -0.00011   0.00109   1.62711
   D250      -0.44814   0.00002   0.00087   0.00016   0.00104  -0.44710
   D251      -2.57845   0.00002   0.00109   0.00013   0.00122  -2.57724
   D252      -1.75783  -0.00001   0.00187  -0.00042   0.00145  -1.75638
   D253       0.33013   0.00000   0.00189  -0.00031   0.00158   0.33171
   D254       2.44579   0.00001   0.00195  -0.00006   0.00190   2.44769
   D255       2.55826  -0.00001   0.00160  -0.00023   0.00137   2.55963
   D256      -1.63696   0.00001   0.00162  -0.00012   0.00150  -1.63547
   D257       0.47870   0.00002   0.00169   0.00013   0.00182   0.48051
   D258       0.39518  -0.00000   0.00181  -0.00010   0.00171   0.39689
   D259       2.48314   0.00001   0.00183   0.00000   0.00183   2.48497
   D260      -1.68439   0.00002   0.00190   0.00026   0.00216  -1.68223
         Item               Value     Threshold  Converged?
 Maximum Force            0.000097     0.000450     YES
 RMS     Force            0.000019     0.000300     YES
 Maximum Displacement     0.026514     0.001800     NO 
 RMS     Displacement     0.002627     0.001200     NO 
 Predicted change in Energy=-1.428482D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C25H39NO9
 Framework group  C1[X(C25H39NO9)]
 Deg. of freedom   216
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -0.332097   -2.501670    1.472445
      2          1           0       -0.970499   -3.090795    1.030313
      3          8           0        5.269545   -1.117931   -0.824413
      4          1           0        5.367537   -0.927006    0.126365
      5          8           0        2.180978    0.648519    1.611284
      6          8           0        0.788389    3.391141   -0.166594
      7          8           0       -1.758272   -2.582610   -0.740728
      8          1           0       -0.989857   -2.749981   -1.316654
      9          8           0        0.897960   -2.522304   -1.207764
     10          8           0       -4.649488    0.298006    1.195525
     11          8           0       -3.869886   -0.492104   -1.904891
     12          8           0        4.189739   -0.223141    1.553868
     13          7           0       -0.067868   -0.189796    1.517397
     14          6           0       -2.806291   -1.061239    0.688420
     15          1           0       -3.615671   -1.581957    0.163457
     16          1           0       -2.692085   -1.546310    1.668521
     17          6           0        0.784339    1.013055   -0.412458
     18          6           0       -0.437489   -0.239161    2.927520
     19          1           0       -1.346163   -0.846296    3.027138
     20          1           0       -0.714560    0.789550    3.220449
     21          6           0       -2.807568    0.372610   -1.648735
     22          1           0       -2.673995    1.039816   -2.527632
     23          6           0        3.184186    0.088716    0.949988
     24          6           0        2.962686    2.457685   -0.658980
     25          1           0        3.198977    2.611977    0.406449
     26          1           0        3.330976    3.347573   -1.195497
     27          6           0       -0.244764   -1.359235    0.661589
     28          6           0       -1.558422   -1.282977   -0.180919
     29          6           0       -0.651078    1.059091   -1.011043
     30          1           0       -0.491575    1.473767   -2.019093
     31          6           0        0.783049    0.846933    1.107285
     32          1           0        0.517900    1.777139    1.623235
     33          6           0        3.059162   -0.066949   -0.565405
     34          6           0        1.029457   -1.518997   -0.220172
     35          1           0        1.769573   -1.865998    0.521856
     36          6           0       -1.688547    1.985523   -0.310614
     37          1           0       -1.428041    2.205548    0.733011
     38          1           0       -1.741306    2.954535   -0.827997
     39          6           0        3.638561    1.211221   -1.199862
     40          1           0        4.723634    1.239429   -1.023258
     41          1           0        3.490837    1.138695   -2.293171
     42          6           0       -3.027967    1.238357   -0.404358
     43          1           0       -3.875962    1.926173   -0.540686
     44          6           0        1.561906   -0.229532   -0.901517
     45          1           0        1.448208   -0.348293   -1.991063
     46          6           0       -3.281278    0.378051    0.858952
     47          1           0       -2.747194    0.851523    1.705710
     48          6           0        3.895816   -1.275132   -1.042073
     49          1           0        3.536316   -2.201879   -0.558841
     50          1           0        3.743801   -1.390710   -2.128490
     51          6           0        1.453990    2.353394   -0.842920
     52          1           0        1.261239    2.440230   -1.931324
     53          6           0       -1.428979   -0.244611   -1.312127
     54          1           0       -0.976428   -0.751392   -2.178499
     55          6           0       -3.737849   -1.244143   -3.078195
     56          1           0       -4.694948   -1.761857   -3.246595
     57          1           0       -2.936329   -2.000776   -2.990107
     58          1           0       -3.525770   -0.594712   -3.952511
     59          6           0        1.257050   -3.840220   -0.848668
     60          1           0        1.394873   -4.398721   -1.786633
     61          1           0        0.479179   -4.336321   -0.243127
     62          1           0        2.203365   -3.853859   -0.279093
     63          6           0       -5.147522    1.412470    1.874191
     64          1           0       -6.207678    1.216683    2.099402
     65          1           0       -5.086426    2.341656    1.271947
     66          1           0       -4.606047    1.584998    2.827533
     67          6           0        0.718264    4.611008   -0.847377
     68          1           0        0.191632    4.501619   -1.817213
     69          1           0        1.718355    5.046547   -1.037474
     70          1           0        0.149367    5.307552   -0.212722
     71          6           0        0.631136   -0.775552    3.879340
     72          1           0        0.918051   -1.799484    3.591495
     73          1           0        0.232717   -0.801248    4.908949
     74          1           0        1.533047   -0.144279    3.869054
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.1879388           0.1082929           0.0972938
 Standard basis: def2SVPP (5D, 7F)
 There are   603 symmetry adapted cartesian basis functions of A   symmetry.
 There are   568 symmetry adapted basis functions of A   symmetry.
   568 basis functions,  1031 primitive gaussians,   603 cartesian basis functions
   134 alpha electrons      134 beta electrons
       nuclear repulsion energy      4769.1520869791 Hartrees.
 NAtoms=   74 NActive=   74 NUniq=   74 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Nuclear repulsion after empirical dispersion term =     4769.0551819405 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : C-PCM.
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : On-the-fly selection.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   74.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Chloroform, Eps=   4.711300 Eps(inf)=   2.090627
 ------------------------------------------------------------------------------
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   41616 NPrTT=  166748 LenC2=   38214 LenP2D=  100307.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   568 RedAO= T EigKep=  3.05D-04  NBF=   568
 NBsUse=   568 1.00D-06 EigRej= -1.00D+00 NBFU=   568
 Initial guess from the checkpoint file:  "checkpoint.chk"
 B after Tr=     0.000000    0.000000   -0.000000
         Rot=    1.000000    0.000022   -0.000030    0.000052 Ang=   0.01 deg.
 ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor= 4639 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor= 4639 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Inv3:  Mode=1 IEnd=    42232512.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.11D-15 for   3742.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.89D-15 for   3749    949.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.33D-15 for   3742.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.11D-15 for   3597   1892.
 Error on total polarization charges =  0.00895
 SCF Done:  E(RwB97XD) =  -1706.07876682     A.U. after    8 cycles
            NFock=  8  Conv=0.48D-08     -V/T= 2.0094
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   41616 NPrTT=  166748 LenC2=   38214 LenP2D=  100307.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8           0.000052452    0.000009589   -0.000106353
      2        1          -0.000031441   -0.000008483    0.000042393
      3        8          -0.000032177    0.000045681    0.000060992
      4        1           0.000003710   -0.000047209   -0.000064678
      5        8          -0.000015322    0.000014220   -0.000013688
      6        8          -0.000034227   -0.000018367    0.000045818
      7        8          -0.000062876   -0.000100232   -0.000055353
      8        1           0.000067094    0.000086189    0.000035115
      9        8          -0.000012400    0.000011573    0.000032512
     10        8           0.000030449    0.000015642   -0.000019940
     11        8           0.000031415    0.000013703   -0.000006184
     12        8           0.000026087    0.000011893   -0.000037106
     13        7          -0.000022346    0.000011945   -0.000039516
     14        6          -0.000010308   -0.000051300    0.000027386
     15        1           0.000030394    0.000010133   -0.000026746
     16        1           0.000002230   -0.000023090   -0.000011867
     17        6          -0.000017594   -0.000006725    0.000000183
     18        6          -0.000043109   -0.000018472    0.000007479
     19        1           0.000039467    0.000030566   -0.000016376
     20        1           0.000007191   -0.000007512    0.000004852
     21        6          -0.000013034    0.000039254   -0.000023017
     22        1           0.000000143   -0.000025040    0.000010041
     23        6           0.000005786   -0.000039474    0.000077653
     24        6          -0.000050664    0.000003593   -0.000019429
     25        1          -0.000003149    0.000022390    0.000015341
     26        1           0.000028114   -0.000030427    0.000023128
     27        6           0.000016440    0.000009585    0.000060742
     28        6          -0.000009055    0.000013539    0.000001149
     29        6          -0.000014768   -0.000021733    0.000039358
     30        1          -0.000001376   -0.000036276   -0.000001259
     31        6           0.000039141    0.000006441    0.000006880
     32        1          -0.000003146   -0.000035401    0.000001751
     33        6           0.000020226    0.000036084   -0.000029611
     34        6           0.000018099   -0.000015511   -0.000096846
     35        1          -0.000028140   -0.000004625    0.000019456
     36        6          -0.000019309   -0.000043148   -0.000017849
     37        1          -0.000008230    0.000031201    0.000038788
     38        1           0.000000613    0.000005308   -0.000001265
     39        6           0.000003664    0.000011037    0.000016146
     40        1          -0.000000001    0.000005509    0.000005971
     41        1           0.000004803   -0.000011611   -0.000018798
     42        6           0.000007917    0.000026912   -0.000019254
     43        1           0.000009727   -0.000010331    0.000003838
     44        6          -0.000023753    0.000003851    0.000005465
     45        1           0.000013082   -0.000023085   -0.000000121
     46        6          -0.000024917    0.000001291   -0.000033602
     47        1          -0.000008162    0.000008517    0.000064368
     48        6           0.000011401    0.000005863    0.000012019
     49        1           0.000004238    0.000007228   -0.000004454
     50        1           0.000005672   -0.000014335   -0.000011475
     51        6           0.000049063    0.000065897   -0.000027189
     52        1           0.000002372   -0.000034018   -0.000006277
     53        6          -0.000058392    0.000056628   -0.000021087
     54        1           0.000027915   -0.000021430    0.000007050
     55        6           0.000014269    0.000039391    0.000056147
     56        1          -0.000005505    0.000021402   -0.000007445
     57        1          -0.000049130   -0.000013489   -0.000015127
     58        1           0.000018100   -0.000041367    0.000001195
     59        6           0.000054802   -0.000005091    0.000020703
     60        1          -0.000001373   -0.000006937   -0.000016308
     61        1           0.000006504    0.000027070    0.000001881
     62        1          -0.000025418   -0.000021232    0.000003110
     63        6          -0.000015763    0.000002870   -0.000039839
     64        1           0.000009986    0.000016268   -0.000007473
     65        1           0.000024117   -0.000042147    0.000016277
     66        1          -0.000026869    0.000020078    0.000039749
     67        6           0.000023124    0.000043179   -0.000024390
     68        1           0.000012664   -0.000016943   -0.000022698
     69        1          -0.000040891   -0.000038054    0.000028525
     70        1           0.000012742    0.000018537    0.000008944
     71        6          -0.000040259    0.000015478   -0.000017293
     72        1           0.000003652    0.000001948    0.000018010
     73        1           0.000003525    0.000014421    0.000012837
     74        1           0.000010712   -0.000008809    0.000006658
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000106353 RMS     0.000029524

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000114757 RMS     0.000016113
 Search for a local minimum.
 Step number  16 out of a maximum of  444
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    6    7    8    9   10
                                                     11   12   13   14   15
                                                     16
 DE= -1.37D-06 DEPred=-1.43D-06 R= 9.61D-01
 TightC=F SS=  1.41D+00  RLast= 2.34D-02 DXNew= 1.8675D+00 7.0214D-02
 Trust test= 9.61D-01 RLast= 2.34D-02 DXMaxT set to 1.11D+00
 ITU=  1  1  1  1  0  1  0  1  1  0  1  1  0  0  1  0
     Eigenvalues ---    0.00211   0.00319   0.00442   0.00583   0.00641
     Eigenvalues ---    0.00663   0.00696   0.00772   0.00888   0.01085
     Eigenvalues ---    0.01124   0.01228   0.01255   0.01263   0.01315
     Eigenvalues ---    0.01362   0.01408   0.01418   0.01425   0.01489
     Eigenvalues ---    0.01555   0.01635   0.01787   0.01962   0.02241
     Eigenvalues ---    0.02290   0.02435   0.02714   0.03061   0.03128
     Eigenvalues ---    0.03256   0.03341   0.03762   0.03777   0.03978
     Eigenvalues ---    0.04006   0.04084   0.04101   0.04229   0.04380
     Eigenvalues ---    0.04483   0.04547   0.04633   0.04730   0.04777
     Eigenvalues ---    0.04842   0.04871   0.04973   0.05084   0.05198
     Eigenvalues ---    0.05306   0.05342   0.05370   0.05416   0.05474
     Eigenvalues ---    0.05539   0.05590   0.05595   0.05765   0.05778
     Eigenvalues ---    0.05830   0.05882   0.06106   0.06252   0.06465
     Eigenvalues ---    0.06839   0.07044   0.07113   0.07129   0.07290
     Eigenvalues ---    0.07407   0.07519   0.07811   0.07827   0.07991
     Eigenvalues ---    0.08113   0.08306   0.08587   0.08763   0.08998
     Eigenvalues ---    0.09053   0.09253   0.09646   0.09922   0.09950
     Eigenvalues ---    0.09972   0.10015   0.10118   0.10256   0.10356
     Eigenvalues ---    0.10435   0.10469   0.10491   0.10502   0.10737
     Eigenvalues ---    0.11125   0.11260   0.11796   0.11856   0.12150
     Eigenvalues ---    0.13034   0.13217   0.14192   0.14370   0.14836
     Eigenvalues ---    0.15112   0.15444   0.15938   0.15987   0.15994
     Eigenvalues ---    0.15997   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16000   0.16001   0.16006   0.16032   0.16077
     Eigenvalues ---    0.16087   0.16378   0.16467   0.16998   0.17678
     Eigenvalues ---    0.18035   0.18889   0.19089   0.19259   0.21187
     Eigenvalues ---    0.22019   0.22269   0.22525   0.23330   0.23914
     Eigenvalues ---    0.24226   0.24830   0.25025   0.25145   0.25175
     Eigenvalues ---    0.25428   0.25721   0.25808   0.25933   0.26215
     Eigenvalues ---    0.26416   0.26590   0.27060   0.27393   0.27764
     Eigenvalues ---    0.28049   0.28176   0.28329   0.28388   0.29391
     Eigenvalues ---    0.29642   0.29946   0.30526   0.31176   0.32073
     Eigenvalues ---    0.33827   0.34924   0.36084   0.37798   0.39424
     Eigenvalues ---    0.40020   0.40596   0.41162   0.41631   0.41898
     Eigenvalues ---    0.42258   0.42510   0.42721   0.43708   0.44653
     Eigenvalues ---    0.46193   0.51122   0.51298   0.51320   0.51375
     Eigenvalues ---    0.51384   0.51396   0.51403   0.51450   0.51751
     Eigenvalues ---    0.53159   0.53337   0.53354   0.53375   0.53377
     Eigenvalues ---    0.53378   0.53393   0.53397   0.53415   0.53504
     Eigenvalues ---    0.53626   0.53694   0.54276   0.55390   0.55431
     Eigenvalues ---    0.55438   0.55450   0.55474   0.55481   0.55489
     Eigenvalues ---    0.55501   0.55511   0.55515   0.55520   0.55550
     Eigenvalues ---    0.55671   0.55793   0.73954   0.97013   1.00971
     Eigenvalues ---    1.00988
 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:    16   15   14   13   12   11   10    9    8    7
 RFO step:  Lambda=-9.70488437D-07.
 DidBck=F Rises=F RFO-DIIS coefs:    1.00572    0.48477   -0.44221   -0.20069    0.06652
                  RFO-DIIS coefs:    0.06050    0.00965    0.01242   -0.00105    0.00436
 Iteration  1 RMS(Cart)=  0.00076192 RMS(Int)=  0.00000062
 Iteration  2 RMS(Cart)=  0.00000064 RMS(Int)=  0.00000013
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.84198  -0.00005   0.00013  -0.00011   0.00002   1.84201
    R2        2.65254   0.00001  -0.00008   0.00007  -0.00001   2.65253
    R3        1.84191  -0.00008   0.00013  -0.00012   0.00001   1.84192
    R4        2.64509   0.00002  -0.00020   0.00019  -0.00002   2.64507
    R5        2.50495  -0.00001  -0.00007  -0.00001  -0.00009   2.50487
    R6        2.83307  -0.00000   0.00030  -0.00024   0.00006   2.83313
    R7        2.65731   0.00000  -0.00007  -0.00002  -0.00009   2.65722
    R8        2.64322   0.00000   0.00000  -0.00005  -0.00005   2.64317
    R9        1.84204  -0.00011   0.00017  -0.00015   0.00002   1.84205
   R10        2.70064   0.00002  -0.00013   0.00014   0.00001   2.70065
   R11        2.67198  -0.00005  -0.00002  -0.00004  -0.00007   2.67191
   R12        2.66900  -0.00003  -0.00003  -0.00004  -0.00007   2.66893
   R13        2.66692   0.00003  -0.00000   0.00003   0.00003   2.66694
   R14        2.63930  -0.00000  -0.00001  -0.00005  -0.00006   2.63924
   R15        2.63335  -0.00000  -0.00002  -0.00000  -0.00003   2.63332
   R16        2.64537  -0.00003  -0.00004  -0.00006  -0.00011   2.64527
   R17        2.29356  -0.00004   0.00001  -0.00002  -0.00001   2.29355
   R18        2.75635   0.00003   0.00009  -0.00002   0.00007   2.75641
   R19        2.75880   0.00002   0.00013  -0.00012   0.00001   2.75881
   R20        2.65038   0.00004  -0.00001   0.00007   0.00006   2.65043
   R21        2.07167   0.00004   0.00002   0.00002   0.00004   2.07171
   R22        2.07778  -0.00002  -0.00006  -0.00001  -0.00007   2.07772
   R23        2.90434  -0.00003  -0.00003  -0.00003  -0.00006   2.90428
   R24        2.88222  -0.00001   0.00014  -0.00009   0.00005   2.88227
   R25        2.94024  -0.00003   0.00006  -0.00007  -0.00002   2.94022
   R26        2.88900  -0.00001   0.00001  -0.00004  -0.00003   2.88897
   R27        2.92011  -0.00001  -0.00001  -0.00001  -0.00002   2.92009
   R28        2.94594  -0.00000  -0.00004   0.00002  -0.00002   2.94591
   R29        2.07373   0.00005  -0.00001   0.00007   0.00006   2.07379
   R30        2.08797   0.00001  -0.00000   0.00001   0.00001   2.08798
   R31        2.88803   0.00003  -0.00002   0.00005   0.00003   2.88806
   R32        2.10046   0.00002   0.00001   0.00003   0.00004   2.10050
   R33        2.89478  -0.00001   0.00008  -0.00004   0.00004   2.89482
   R34        2.92436  -0.00001   0.00008  -0.00005   0.00003   2.92439
   R35        2.88843   0.00001   0.00006  -0.00005   0.00001   2.88844
   R36        2.08280   0.00002   0.00001   0.00003   0.00004   2.08283
   R37        2.08332   0.00004  -0.00000   0.00006   0.00005   2.08338
   R38        2.86780  -0.00000  -0.00002  -0.00004  -0.00005   2.86774
   R39        2.87889   0.00002   0.00007  -0.00004   0.00003   2.87891
   R40        2.95265  -0.00003   0.00007  -0.00006   0.00001   2.95266
   R41        2.94377   0.00001   0.00002   0.00011   0.00013   2.94390
   R42        2.91201  -0.00004  -0.00016   0.00005  -0.00011   2.91190
   R43        2.08176   0.00003   0.00004   0.00003   0.00007   2.08182
   R44        2.94289   0.00001  -0.00011   0.00002  -0.00009   2.94280
   R45        2.92475   0.00003  -0.00002   0.00007   0.00005   2.92481
   R46        2.07164  -0.00000   0.00004  -0.00003   0.00001   2.07164
   R47        2.91040   0.00000   0.00005  -0.00003   0.00003   2.91043
   R48        2.91605  -0.00003  -0.00005   0.00005  -0.00000   2.91605
   R49        2.91956   0.00001   0.00000   0.00002   0.00002   2.91957
   R50        2.08623   0.00003   0.00001   0.00003   0.00004   2.08627
   R51        2.93392   0.00001  -0.00009   0.00014   0.00006   2.93398
   R52        2.07477   0.00005   0.00002   0.00006   0.00008   2.07484
   R53        2.07823  -0.00000  -0.00005   0.00000  -0.00005   2.07818
   R54        2.90372   0.00004  -0.00003   0.00008   0.00004   2.90377
   R55        2.07816   0.00000  -0.00001  -0.00000  -0.00001   2.07815
   R56        2.08933   0.00002   0.00001   0.00002   0.00003   2.08936
   R57        2.07936   0.00001   0.00001   0.00000   0.00002   2.07938
   R58        2.92770  -0.00001  -0.00011   0.00005  -0.00006   2.92764
   R59        2.08225   0.00002  -0.00001   0.00003   0.00002   2.08227
   R60        2.09276   0.00006   0.00007   0.00006   0.00013   2.09289
   R61        2.08865   0.00001   0.00000  -0.00000  -0.00000   2.08865
   R62        2.08450   0.00002   0.00002   0.00001   0.00003   2.08454
   R63        2.09522   0.00003   0.00004   0.00003   0.00006   2.09529
   R64        2.08061  -0.00000   0.00002  -0.00002   0.00000   2.08062
   R65        2.08078   0.00001  -0.00000   0.00001   0.00001   2.08078
   R66        2.08957   0.00005  -0.00000   0.00006   0.00006   2.08962
   R67        2.09680   0.00004  -0.00001   0.00006   0.00004   2.09684
   R68        2.07930   0.00002  -0.00001   0.00001   0.00000   2.07930
   R69        2.08546   0.00003  -0.00002   0.00002   0.00000   2.08546
   R70        2.08737   0.00003  -0.00002   0.00003   0.00001   2.08738
   R71        2.08126   0.00002  -0.00000   0.00002   0.00001   2.08127
   R72        2.09565   0.00005  -0.00002   0.00007   0.00005   2.09570
   R73        2.09736   0.00005  -0.00001   0.00007   0.00005   2.09741
   R74        2.09571   0.00003  -0.00002   0.00004   0.00003   2.09574
   R75        2.09241   0.00006   0.00001   0.00007   0.00008   2.09249
   R76        2.08007   0.00002   0.00001   0.00001   0.00002   2.08010
   R77        2.08180  -0.00002  -0.00001  -0.00002  -0.00003   2.08177
   R78        2.08684   0.00002   0.00001   0.00001   0.00002   2.08686
   R79        2.08046   0.00001  -0.00000  -0.00000  -0.00001   2.08046
    A1        1.84485   0.00002  -0.00006   0.00008   0.00002   1.84487
    A2        1.84664   0.00002  -0.00024   0.00027   0.00003   1.84666
    A3        2.20666  -0.00001   0.00005  -0.00005  -0.00000   2.20666
    A4        2.01889  -0.00001   0.00021  -0.00013   0.00008   2.01897
    A5        1.85183  -0.00001  -0.00023   0.00014  -0.00009   1.85174
    A6        2.04980  -0.00002  -0.00011   0.00016   0.00004   2.04984
    A7        2.00021  -0.00002   0.00011  -0.00010   0.00000   2.00021
    A8        1.99932  -0.00004   0.00004  -0.00007  -0.00004   1.99928
    A9        2.10472   0.00006   0.00030  -0.00006   0.00024   2.10496
   A10        2.05043  -0.00004  -0.00023   0.00014  -0.00009   2.05034
   A11        2.08774  -0.00001  -0.00005   0.00003  -0.00001   2.08773
   A12        1.86919   0.00000  -0.00012   0.00006  -0.00006   1.86914
   A13        1.83388   0.00000   0.00019  -0.00007   0.00012   1.83400
   A14        1.84611  -0.00001  -0.00008  -0.00008  -0.00016   1.84595
   A15        1.93502  -0.00002  -0.00018  -0.00000  -0.00018   1.93484
   A16        1.92730  -0.00000   0.00004   0.00002   0.00006   1.92736
   A17        2.04008   0.00002   0.00013   0.00006   0.00019   2.04027
   A18        1.96587  -0.00001   0.00003  -0.00011  -0.00008   1.96579
   A19        1.94578  -0.00001   0.00003   0.00007   0.00010   1.94588
   A20        1.83861   0.00001  -0.00007   0.00004  -0.00003   1.83858
   A21        1.80047   0.00001   0.00003   0.00002   0.00006   1.80053
   A22        1.94796  -0.00001   0.00007  -0.00009  -0.00002   1.94793
   A23        1.96908   0.00001  -0.00009   0.00006  -0.00002   1.96905
   A24        1.89265  -0.00001   0.00009   0.00001   0.00010   1.89275
   A25        1.86329  -0.00003  -0.00002  -0.00019  -0.00021   1.86308
   A26        2.02283   0.00005   0.00013   0.00008   0.00021   2.02304
   A27        1.85813  -0.00000  -0.00014  -0.00005  -0.00019   1.85794
   A28        1.90528   0.00001   0.00007   0.00012   0.00020   1.90547
   A29        1.91452  -0.00002  -0.00015   0.00001  -0.00015   1.91438
   A30        1.89520   0.00002   0.00012   0.00006   0.00018   1.89538
   A31        1.97180  -0.00000  -0.00020   0.00006  -0.00013   1.97167
   A32        2.06191  -0.00002  -0.00011  -0.00005  -0.00016   2.06175
   A33        1.89692  -0.00001   0.00003   0.00005   0.00008   1.89699
   A34        1.88006  -0.00001   0.00011  -0.00009   0.00002   1.88008
   A35        1.74862   0.00001   0.00005  -0.00003   0.00001   1.74864
   A36        2.07981   0.00000  -0.00005   0.00006   0.00001   2.07982
   A37        2.06657   0.00001  -0.00001   0.00003   0.00003   2.06659
   A38        2.13517  -0.00001   0.00006  -0.00008  -0.00002   2.13516
   A39        1.86066  -0.00000  -0.00008   0.00005  -0.00002   1.86063
   A40        1.94339   0.00001   0.00000   0.00005   0.00005   1.94344
   A41        1.91624  -0.00000   0.00007  -0.00007  -0.00000   1.91623
   A42        1.91852   0.00001   0.00002   0.00016   0.00018   1.91870
   A43        1.90427  -0.00001  -0.00004  -0.00010  -0.00014   1.90413
   A44        1.91962  -0.00001   0.00003  -0.00009  -0.00007   1.91955
   A45        1.89744   0.00002   0.00010   0.00001   0.00011   1.89755
   A46        1.87434  -0.00001  -0.00011  -0.00008  -0.00019   1.87414
   A47        1.86963   0.00000  -0.00012   0.00024   0.00012   1.86975
   A48        1.95937   0.00000   0.00001  -0.00003  -0.00003   1.95935
   A49        1.89110   0.00001   0.00006   0.00004   0.00010   1.89121
   A50        1.96872  -0.00002   0.00005  -0.00016  -0.00010   1.96862
   A51        1.81237   0.00001  -0.00015   0.00016   0.00001   1.81238
   A52        1.85919   0.00001   0.00001   0.00006   0.00007   1.85926
   A53        1.91450  -0.00001  -0.00009   0.00002  -0.00007   1.91443
   A54        1.96565  -0.00001   0.00018  -0.00024  -0.00005   1.96560
   A55        1.96732   0.00000   0.00003  -0.00001   0.00002   1.96734
   A56        1.93702   0.00000   0.00000   0.00002   0.00003   1.93705
   A57        1.80246  -0.00000   0.00000   0.00003   0.00004   1.80250
   A58        2.04786   0.00001   0.00012  -0.00013  -0.00000   2.04785
   A59        2.11018  -0.00001  -0.00004  -0.00003  -0.00006   2.11012
   A60        1.85886   0.00000  -0.00023   0.00025   0.00001   1.85887
   A61        1.78425   0.00001   0.00007   0.00001   0.00008   1.78434
   A62        1.82736  -0.00001   0.00003  -0.00006  -0.00004   1.82732
   A63        1.94937  -0.00001  -0.00002  -0.00009  -0.00011   1.94926
   A64        1.92600   0.00000  -0.00005   0.00004  -0.00001   1.92599
   A65        1.75138   0.00000   0.00050  -0.00046   0.00004   1.75143
   A66        1.95144   0.00001  -0.00007   0.00013   0.00006   1.95150
   A67        1.92075   0.00002  -0.00033   0.00046   0.00013   1.92088
   A68        1.95612  -0.00002   0.00002  -0.00013  -0.00012   1.95600
   A69        1.86830  -0.00002   0.00003  -0.00015  -0.00012   1.86818
   A70        1.88183   0.00000   0.00004   0.00001   0.00005   1.88188
   A71        1.91903   0.00001   0.00012  -0.00004   0.00009   1.91911
   A72        1.94200   0.00001  -0.00003   0.00008   0.00005   1.94205
   A73        1.89460   0.00001   0.00003  -0.00008  -0.00005   1.89455
   A74        1.95611  -0.00002  -0.00018   0.00016  -0.00002   1.95609
   A75        1.97367  -0.00003   0.00011  -0.00023  -0.00011   1.97355
   A76        1.88470   0.00001  -0.00025   0.00029   0.00005   1.88475
   A77        1.89094   0.00002   0.00018  -0.00006   0.00012   1.89106
   A78        1.77231   0.00001   0.00007  -0.00001   0.00006   1.77237
   A79        2.03058   0.00000  -0.00013   0.00009  -0.00004   2.03053
   A80        1.90298  -0.00001  -0.00002  -0.00004  -0.00006   1.90291
   A81        1.96999   0.00001  -0.00008   0.00011   0.00004   1.97003
   A82        1.92254  -0.00000   0.00016  -0.00007   0.00009   1.92263
   A83        1.83797   0.00000   0.00009  -0.00001   0.00008   1.83805
   A84        1.85667   0.00000  -0.00007   0.00000  -0.00006   1.85661
   A85        1.94149  -0.00001  -0.00016   0.00001  -0.00015   1.94134
   A86        1.93684   0.00000   0.00006  -0.00005   0.00001   1.93685
   A87        1.94688   0.00000  -0.00000  -0.00005  -0.00006   1.94682
   A88        1.94028  -0.00000   0.00008  -0.00007   0.00001   1.94029
   A89        1.92497   0.00000  -0.00005   0.00011   0.00006   1.92503
   A90        1.90321   0.00000  -0.00004  -0.00001  -0.00006   1.90316
   A91        1.87828  -0.00000   0.00006  -0.00002   0.00004   1.87831
   A92        1.86745   0.00000  -0.00004   0.00005   0.00001   1.86746
   A93        1.77109  -0.00000   0.00008   0.00002   0.00011   1.77119
   A94        1.94283   0.00001   0.00013  -0.00010   0.00003   1.94286
   A95        1.95205  -0.00001  -0.00017   0.00002  -0.00014   1.95191
   A96        1.95560   0.00000  -0.00013   0.00003  -0.00010   1.95550
   A97        1.94206   0.00001   0.00006  -0.00001   0.00006   1.94212
   A98        1.89878  -0.00000   0.00002   0.00003   0.00005   1.89882
   A99        1.91196  -0.00000   0.00006  -0.00011  -0.00005   1.91191
   A100       1.93521   0.00001   0.00005  -0.00003   0.00003   1.93524
   A101       1.92591  -0.00001  -0.00007  -0.00005  -0.00012   1.92578
   A102       1.90146  -0.00001   0.00003   0.00009   0.00012   1.90159
   A103       1.90377   0.00001   0.00002  -0.00006  -0.00004   1.90373
   A104       1.88498   0.00000  -0.00009   0.00016   0.00007   1.88504
   A105       1.84945   0.00001  -0.00003   0.00001  -0.00002   1.84943
   A106       1.96544  -0.00000   0.00002  -0.00008  -0.00006   1.96538
   A107       1.88541  -0.00000  -0.00006   0.00002  -0.00004   1.88537
   A108       1.96268  -0.00002  -0.00008  -0.00004  -0.00012   1.96255
   A109       1.91639   0.00002   0.00022   0.00003   0.00026   1.91665
   A110       1.88306   0.00001  -0.00006   0.00006  -0.00000   1.88306
   A111       1.97760   0.00004  -0.00007   0.00017   0.00011   1.97771
   A112       1.92346  -0.00001  -0.00005   0.00005   0.00000   1.92347
   A113       1.87567  -0.00001  -0.00017   0.00011  -0.00006   1.87561
   A114       1.92269  -0.00001   0.00000  -0.00004  -0.00004   1.92264
   A115       1.88723  -0.00001   0.00021  -0.00022  -0.00002   1.88722
   A116       1.87332   0.00001   0.00009  -0.00008   0.00001   1.87332
   A117       1.87379   0.00002  -0.00003   0.00016   0.00013   1.87391
   A118       1.93924  -0.00001   0.00013  -0.00021  -0.00008   1.93916
   A119       1.90928  -0.00000  -0.00005   0.00009   0.00004   1.90931
   A120       2.03859  -0.00001   0.00008  -0.00008  -0.00001   2.03859
   A121       1.83768   0.00001  -0.00005   0.00014   0.00009   1.83776
   A122       1.86014  -0.00000  -0.00009  -0.00006  -0.00015   1.85999
   A123       1.93222  -0.00002  -0.00015  -0.00006  -0.00021   1.93201
   A124       1.72551   0.00000   0.00010   0.00003   0.00014   1.72565
   A125       1.95907  -0.00000   0.00012  -0.00020  -0.00009   1.95898
   A126       2.05671   0.00002  -0.00014   0.00017   0.00003   2.05674
   A127       1.87760   0.00001   0.00002   0.00014   0.00016   1.87776
   A128       1.91156  -0.00001   0.00007  -0.00012  -0.00005   1.91151
   A129       1.87422  -0.00001   0.00006  -0.00008  -0.00002   1.87420
   A130       1.94895   0.00001   0.00012   0.00001   0.00013   1.94908
   A131       1.94339  -0.00000   0.00005  -0.00001   0.00004   1.94343
   A132       1.89708  -0.00001  -0.00014  -0.00000  -0.00014   1.89694
   A133       1.89739   0.00001  -0.00003   0.00007   0.00004   1.89744
   A134       1.90152  -0.00001  -0.00007   0.00001  -0.00006   1.90146
   A135       1.86371   0.00000   0.00006  -0.00007  -0.00001   1.86370
   A136       1.96035   0.00000  -0.00003   0.00013   0.00010   1.96045
   A137       1.93954  -0.00000   0.00009  -0.00006   0.00003   1.93957
   A138       1.90483   0.00000  -0.00003   0.00001  -0.00002   1.90481
   A139       1.90285  -0.00001  -0.00007  -0.00006  -0.00013   1.90271
   A140       1.89165   0.00001  -0.00001   0.00004   0.00003   1.89168
   A141       1.87629  -0.00001   0.00008  -0.00008   0.00000   1.87629
   A142       1.96606   0.00000   0.00004   0.00000   0.00004   1.96610
   A143       1.94707  -0.00000   0.00005  -0.00001   0.00004   1.94711
   A144       1.88918   0.00000  -0.00006   0.00004  -0.00002   1.88916
   A145       1.89823  -0.00000  -0.00005   0.00001  -0.00004   1.89819
   A146       1.88530   0.00000  -0.00005   0.00002  -0.00003   1.88528
   A147       1.94273   0.00001  -0.00002   0.00006   0.00004   1.94278
   A148       1.96203  -0.00001   0.00008  -0.00011  -0.00003   1.96199
   A149       1.87252  -0.00001   0.00007  -0.00008  -0.00001   1.87251
   A150       1.89396   0.00000  -0.00003   0.00002  -0.00002   1.89395
   A151       1.89780   0.00000  -0.00006   0.00004  -0.00002   1.89779
   A152       1.89324   0.00001  -0.00004   0.00008   0.00004   1.89328
   A153       1.92367   0.00002   0.00003   0.00010   0.00013   1.92381
   A154       1.91407  -0.00000   0.00002  -0.00004  -0.00002   1.91404
   A155       1.94525  -0.00003  -0.00009  -0.00007  -0.00016   1.94509
   A156       1.89225  -0.00000   0.00002   0.00003   0.00005   1.89230
   A157       1.89352   0.00000   0.00008  -0.00000   0.00008   1.89360
   A158       1.89401   0.00000  -0.00006  -0.00001  -0.00007   1.89394
    D1        2.52253   0.00000   0.00040  -0.00023   0.00017   2.52270
    D2        0.39866  -0.00000   0.00039  -0.00014   0.00025   0.39891
    D3       -1.72061   0.00002   0.00046  -0.00004   0.00041  -1.72020
    D4        0.95909   0.00000  -0.00022   0.00031   0.00009   0.95918
    D5       -1.20427   0.00000  -0.00013   0.00020   0.00007  -1.20420
    D6        3.04288   0.00001  -0.00011   0.00021   0.00009   3.04298
    D7       -2.91378   0.00002  -0.00016   0.00031   0.00015  -2.91364
    D8        0.28770  -0.00000  -0.00024   0.00009  -0.00015   0.28755
    D9        1.66911   0.00001   0.00006   0.00004   0.00010   1.66921
   D10       -0.51305  -0.00000   0.00019  -0.00009   0.00011  -0.51294
   D11       -2.57908   0.00002  -0.00006   0.00029   0.00022  -2.57886
   D12       -2.59174  -0.00000   0.00024   0.00010   0.00034  -2.59140
   D13        1.44279   0.00001   0.00008   0.00024   0.00031   1.44311
   D14       -0.60618   0.00002   0.00014   0.00039   0.00053  -0.60565
   D15        1.03857  -0.00001  -0.00151  -0.00017  -0.00168   1.03689
   D16       -1.09042  -0.00001  -0.00151  -0.00016  -0.00167  -1.09208
   D17        3.11288  -0.00001  -0.00156  -0.00013  -0.00169   3.11119
   D18        3.12119   0.00000  -0.00002   0.00019   0.00018   3.12136
   D19       -1.08331   0.00000   0.00012   0.00003   0.00015  -1.08316
   D20        1.01444   0.00000   0.00008   0.00011   0.00019   1.01462
   D21       -1.54514  -0.00000  -0.00040  -0.00025  -0.00065  -1.54579
   D22        0.40156  -0.00000  -0.00040  -0.00022  -0.00062   0.40094
   D23        2.46034  -0.00000  -0.00046  -0.00014  -0.00060   2.45973
   D24       -2.83818  -0.00001  -0.00078  -0.00095  -0.00173  -2.83991
   D25        1.35754  -0.00002  -0.00076  -0.00100  -0.00176   1.35578
   D26       -0.76494  -0.00003  -0.00078  -0.00110  -0.00188  -0.76683
   D27        2.73787   0.00001  -0.00022   0.00015  -0.00007   2.73781
   D28       -1.39276  -0.00001  -0.00033   0.00006  -0.00027  -1.39304
   D29        0.68498  -0.00001  -0.00044   0.00010  -0.00033   0.68465
   D30       -3.11709   0.00000   0.00001  -0.00000   0.00001  -3.11709
   D31        1.08638   0.00000   0.00001  -0.00001   0.00001   1.08639
   D32       -1.03743  -0.00000   0.00002  -0.00004  -0.00002  -1.03744
   D33        0.97466   0.00001  -0.00002   0.00023   0.00021   0.97486
   D34        3.08029   0.00001  -0.00003   0.00038   0.00035   3.08064
   D35       -1.17133   0.00002  -0.00020   0.00034   0.00014  -1.17119
   D36       -2.99213  -0.00003  -0.00107  -0.00093  -0.00200  -2.99413
   D37        1.21300  -0.00002  -0.00100  -0.00089  -0.00189   1.21111
   D38       -0.91690  -0.00002  -0.00103  -0.00090  -0.00193  -0.91883
   D39       -0.64758  -0.00001  -0.00022   0.00007  -0.00015  -0.64773
   D40       -2.64346   0.00001  -0.00009   0.00022   0.00013  -2.64333
   D41        1.50150   0.00002   0.00004   0.00030   0.00034   1.50184
   D42        2.79626  -0.00002  -0.00029  -0.00033  -0.00062   2.79565
   D43        0.80038   0.00000  -0.00016  -0.00018  -0.00034   0.80004
   D44       -1.33784   0.00002  -0.00003  -0.00010  -0.00013  -1.33797
   D45       -0.35282   0.00001   0.00008  -0.00020  -0.00013  -0.35295
   D46        1.71829   0.00001   0.00001  -0.00032  -0.00031   1.71799
   D47       -2.37908  -0.00001   0.00013  -0.00051  -0.00038  -2.37946
   D48        2.48012   0.00001   0.00011   0.00023   0.00034   2.48046
   D49       -1.73195   0.00001   0.00005   0.00011   0.00016  -1.73179
   D50        0.45385  -0.00001   0.00017  -0.00008   0.00009   0.45394
   D51        1.24512   0.00001   0.00013   0.00020   0.00033   1.24545
   D52       -2.87010   0.00002  -0.00000   0.00028   0.00028  -2.86982
   D53       -0.68425   0.00001  -0.00028   0.00054   0.00026  -0.68398
   D54       -1.59727  -0.00001  -0.00000  -0.00018  -0.00018  -1.59745
   D55        0.57070  -0.00000  -0.00013  -0.00010  -0.00023   0.57046
   D56        2.75655  -0.00001  -0.00041   0.00016  -0.00025   2.75630
   D57       -0.57852   0.00000   0.00036  -0.00009   0.00027  -0.57825
   D58       -2.58278  -0.00001   0.00035  -0.00014   0.00021  -2.58257
   D59        1.49226  -0.00001   0.00017   0.00003   0.00020   1.49246
   D60        1.43512   0.00000   0.00024  -0.00006   0.00019   1.43531
   D61       -0.56913  -0.00001   0.00023  -0.00011   0.00012  -0.56901
   D62       -2.77728  -0.00001   0.00005   0.00006   0.00012  -2.77717
   D63       -2.61858   0.00000   0.00025   0.00003   0.00028  -2.61830
   D64        1.66035  -0.00001   0.00024  -0.00003   0.00021   1.66057
   D65       -0.54780  -0.00001   0.00006   0.00015   0.00021  -0.54759
   D66        0.70729  -0.00001  -0.00061  -0.00004  -0.00065   0.70664
   D67       -1.44700  -0.00000  -0.00056   0.00008  -0.00049  -1.44749
   D68        2.73937  -0.00000  -0.00059   0.00001  -0.00058   2.73879
   D69       -1.30932  -0.00001  -0.00045  -0.00008  -0.00053  -1.30985
   D70        2.81958   0.00000  -0.00041   0.00004  -0.00037   2.81921
   D71        0.72276  -0.00000  -0.00043  -0.00003  -0.00046   0.72230
   D72        2.74063  -0.00000  -0.00035  -0.00015  -0.00050   2.74013
   D73        0.58635   0.00001  -0.00031  -0.00003  -0.00034   0.58601
   D74       -1.51047   0.00001  -0.00033  -0.00010  -0.00043  -1.51090
   D75        2.85749  -0.00000  -0.00029   0.00013  -0.00016   2.85734
   D76        0.81936  -0.00001  -0.00007  -0.00013  -0.00020   0.81916
   D77       -1.44896   0.00000  -0.00022   0.00016  -0.00006  -1.44902
   D78       -1.41127  -0.00000  -0.00021   0.00014  -0.00007  -1.41134
   D79        2.83379  -0.00001   0.00001  -0.00012  -0.00011   2.83367
   D80        0.56547   0.00000  -0.00014   0.00017   0.00003   0.56549
   D81        0.73022   0.00001  -0.00035   0.00028  -0.00006   0.73016
   D82       -1.30791  -0.00000  -0.00013   0.00002  -0.00010  -1.30802
   D83        2.70695   0.00001  -0.00028   0.00031   0.00004   2.70699
   D84        3.02663  -0.00000  -0.00003   0.00015   0.00011   3.02674
   D85        0.84565   0.00000   0.00008   0.00014   0.00022   0.84586
   D86       -1.32052  -0.00001   0.00055  -0.00046   0.00009  -1.32042
   D87        0.92642   0.00001  -0.00010   0.00011   0.00000   0.92642
   D88       -1.25456   0.00001   0.00001   0.00010   0.00011  -1.25446
   D89        2.86246  -0.00000   0.00048  -0.00050  -0.00002   2.86244
   D90       -1.19242  -0.00000  -0.00006   0.00007   0.00001  -1.19241
   D91        2.90978   0.00000   0.00005   0.00006   0.00011   2.90989
   D92        0.74362  -0.00001   0.00053  -0.00054  -0.00001   0.74361
   D93        2.90906   0.00001  -0.00007   0.00010   0.00003   2.90909
   D94       -1.27490   0.00000   0.00004   0.00013   0.00017  -1.27473
   D95        0.81283   0.00001  -0.00009   0.00027   0.00019   0.81302
   D96       -1.26022   0.00000  -0.00000   0.00002   0.00002  -1.26020
   D97        0.83901  -0.00001   0.00011   0.00005   0.00016   0.83916
   D98        2.92674  -0.00000  -0.00002   0.00020   0.00018   2.92692
   D99        0.84426   0.00000   0.00006  -0.00004   0.00002   0.84428
   D100       2.94349  -0.00000   0.00017  -0.00002   0.00015   2.94364
   D101      -1.25197  -0.00000   0.00004   0.00013   0.00017  -1.25179
   D102       1.17785   0.00001  -0.00007  -0.00016  -0.00023   1.17762
   D103      -2.91494  -0.00000   0.00013  -0.00037  -0.00024  -2.91518
   D104      -0.85539  -0.00001   0.00003  -0.00040  -0.00038  -0.85577
   D105      -0.96098   0.00002  -0.00010  -0.00000  -0.00011  -0.96108
   D106       1.22942   0.00001   0.00010  -0.00022  -0.00012   1.22930
   D107      -2.99422   0.00000  -0.00000  -0.00025  -0.00025  -2.99447
   D108      -2.97886   0.00000  -0.00014  -0.00001  -0.00015  -2.97901
   D109      -0.78847  -0.00001   0.00007  -0.00022  -0.00016  -0.78863
   D110       1.27108  -0.00001  -0.00003  -0.00025  -0.00029   1.27079
   D111      -1.02512  -0.00001  -0.00129   0.00017  -0.00112  -1.02624
   D112      -3.10708  -0.00002  -0.00135   0.00010  -0.00125  -3.10833
   D113       1.07839  -0.00001  -0.00123   0.00019  -0.00104   1.07735
   D114       1.11733   0.00001  -0.00102   0.00034  -0.00068   1.11665
   D115      -0.96463   0.00000  -0.00108   0.00027  -0.00081  -0.96544
   D116      -3.06235   0.00002  -0.00096   0.00036  -0.00060  -3.06295
   D117      -3.13605   0.00000  -0.00123   0.00035  -0.00088  -3.13693
   D118       1.06517  -0.00001  -0.00129   0.00028  -0.00101   1.06417
   D119      -1.03254   0.00001  -0.00117   0.00037  -0.00080  -1.03334
   D120       3.06772  -0.00002  -0.00053  -0.00005  -0.00058   3.06714
   D121      -1.13214  -0.00002  -0.00058  -0.00005  -0.00063  -1.13276
   D122       0.99603  -0.00002  -0.00058  -0.00007  -0.00065   0.99539
   D123      -1.11081   0.00000  -0.00048   0.00010  -0.00038  -1.11119
   D124       0.97252   0.00000  -0.00053   0.00010  -0.00043   0.97209
   D125       3.10069  -0.00000  -0.00053   0.00008  -0.00045   3.10024
   D126       0.85760  -0.00001  -0.00033  -0.00000  -0.00033   0.85728
   D127       2.94093  -0.00001  -0.00037   0.00000  -0.00037   2.94056
   D128      -1.21409  -0.00001  -0.00037  -0.00002  -0.00039  -1.21448
   D129      -0.89804   0.00002   0.00038   0.00010   0.00047  -0.89756
   D130      -3.06837   0.00001   0.00055  -0.00009   0.00046  -3.06792
   D131       1.20036   0.00001   0.00038   0.00010   0.00048   1.20084
   D132      -3.05162   0.00001   0.00019   0.00013   0.00032  -3.05129
   D133       1.06123  -0.00000   0.00037  -0.00006   0.00031   1.06154
   D134      -0.95322   0.00001   0.00019   0.00014   0.00033  -0.95289
   D135       1.25019   0.00002   0.00011   0.00012   0.00023   1.25042
   D136      -0.92015   0.00000   0.00028  -0.00007   0.00021  -0.91993
   D137      -2.93459   0.00001   0.00010   0.00013   0.00023  -2.93436
   D138       1.57116   0.00001   0.00018  -0.00006   0.00012   1.57128
   D139      -0.51988   0.00000   0.00018  -0.00008   0.00010  -0.51978
   D140      -2.65720   0.00001   0.00030  -0.00026   0.00004  -2.65716
   D141      -1.50853  -0.00001   0.00010  -0.00029  -0.00019  -1.50872
   D142       2.68362  -0.00002   0.00009  -0.00030  -0.00021   2.68341
   D143       0.54630  -0.00001   0.00022  -0.00049  -0.00027   0.54603
   D144       1.17363  -0.00000   0.00023  -0.00036  -0.00012   1.17351
   D145      -0.95478  -0.00000   0.00024  -0.00025  -0.00002  -0.95480
   D146      -3.02329  -0.00001   0.00027  -0.00034  -0.00007  -3.02336
   D147      -3.05165   0.00001   0.00015  -0.00016  -0.00000  -3.05166
   D148       1.10312   0.00001   0.00015  -0.00005   0.00010   1.10322
   D149      -0.96538   0.00001   0.00019  -0.00014   0.00004  -0.96534
   D150      -0.95460   0.00000   0.00013  -0.00024  -0.00011  -0.95470
   D151      -3.08301   0.00000   0.00013  -0.00013  -0.00000  -3.08301
   D152       1.13167  -0.00000   0.00016  -0.00022  -0.00006   1.13161
   D153       0.83565   0.00001  -0.00004   0.00032   0.00028   0.83593
   D154      -1.32156   0.00000  -0.00017   0.00035   0.00018  -1.32138
   D155       2.91432  -0.00000  -0.00008   0.00027   0.00018   2.91450
   D156      -1.19759   0.00001   0.00004   0.00035   0.00039  -1.19720
   D157       2.92838   0.00001  -0.00009   0.00038   0.00029   2.92867
   D158       0.88108   0.00000  -0.00001   0.00030   0.00029   0.88137
   D159       2.97994   0.00001   0.00003   0.00027   0.00030   2.98024
   D160       0.82272   0.00000  -0.00010   0.00031   0.00020   0.82292
   D161      -1.22458  -0.00000  -0.00002   0.00023   0.00020  -1.22438
   D162      -0.84449   0.00000   0.00018  -0.00016   0.00002  -0.84447
   D163       1.13125   0.00002   0.00009  -0.00005   0.00005   1.13130
   D164      -2.92765   0.00001   0.00029  -0.00024   0.00005  -2.92760
   D165      -2.92916  -0.00001   0.00012  -0.00010   0.00002  -2.92914
   D166      -0.95342  -0.00000   0.00003   0.00002   0.00005  -0.95337
   D167       1.27087  -0.00001   0.00023  -0.00017   0.00005   1.27092
   D168       1.21143  -0.00001  -0.00001  -0.00001  -0.00001   1.21141
   D169      -3.09601   0.00000  -0.00009   0.00011   0.00001  -3.09600
   D170      -0.87173  -0.00000   0.00010  -0.00009   0.00001  -0.87171
   D171       1.22831  -0.00003  -0.00041   0.00036  -0.00005   1.22826
   D172      -0.78658  -0.00003  -0.00021   0.00012  -0.00009  -0.78667
   D173      -2.84959  -0.00002  -0.00017   0.00014  -0.00003  -2.84961
   D174      -3.01066   0.00000  -0.00032   0.00052   0.00020  -3.01046
   D175       1.25763   0.00000  -0.00012   0.00028   0.00016   1.25779
   D176      -0.80537   0.00001  -0.00008   0.00030   0.00022  -0.80515
   D177      -0.83037  -0.00001  -0.00023   0.00040   0.00017  -0.83020
   D178      -2.84527  -0.00000  -0.00003   0.00016   0.00013  -2.84514
   D179       1.37491   0.00000   0.00002   0.00018   0.00019   1.37511
   D180       1.60915  -0.00000  -0.00016  -0.00000  -0.00016   1.60899
   D181      -2.70699  -0.00000  -0.00023   0.00011  -0.00012  -2.70710
   D182      -0.53723   0.00001  -0.00022   0.00019  -0.00003  -0.53725
   D183      -0.40096  -0.00001   0.00007  -0.00021  -0.00014  -0.40110
   D184       1.56608  -0.00000   0.00000  -0.00010  -0.00009   1.56599
   D185      -2.54734   0.00000   0.00001  -0.00001  -0.00001  -2.54735
   D186      -2.62434   0.00000  -0.00020   0.00010  -0.00010  -2.62444
   D187      -0.65730   0.00000  -0.00027   0.00021  -0.00006  -0.65735
   D188       1.51247   0.00001  -0.00027   0.00030   0.00003   1.51250
   D189      -0.38972   0.00001  -0.00033   0.00022  -0.00011  -0.38983
   D190       1.68269   0.00001  -0.00036   0.00025  -0.00010   1.68259
   D191      -2.51100   0.00001  -0.00014   0.00014  -0.00000  -2.51100
   D192      -2.39695  -0.00000  -0.00024   0.00008  -0.00016  -2.39712
   D193      -0.32455   0.00000  -0.00027   0.00011  -0.00016  -0.32471
   D194       1.76495   0.00001  -0.00005  -0.00000  -0.00006   1.76489
   D195       2.00429  -0.00001  -0.00024  -0.00000  -0.00024   2.00404
   D196      -2.20649  -0.00000  -0.00026   0.00002  -0.00024  -2.20673
   D197      -0.11700  -0.00000  -0.00005  -0.00008  -0.00014  -0.11714
   D198       2.99111  -0.00001   0.00007  -0.00020  -0.00013   2.99099
   D199       0.91156   0.00001   0.00025  -0.00023   0.00002   0.91158
   D200      -1.24120  -0.00001   0.00027  -0.00045  -0.00018  -1.24138
   D201      -1.30587  -0.00001   0.00011  -0.00016  -0.00005  -1.30592
   D202       2.89775   0.00001   0.00029  -0.00019   0.00010   2.89785
   D203       0.74500  -0.00001   0.00031  -0.00041  -0.00010   0.74489
   D204       0.63040  -0.00001  -0.00011   0.00009  -0.00002   0.63038
   D205      -1.44916   0.00001   0.00007   0.00006   0.00013  -1.44903
   D206       2.68127  -0.00001   0.00009  -0.00016  -0.00007   2.68120
   D207      -0.96242   0.00000  -0.00008   0.00012   0.00004  -0.96238
   D208       1.18725   0.00000  -0.00001  -0.00001  -0.00002   1.18722
   D209      -3.07611   0.00000  -0.00005   0.00003  -0.00002  -3.07613
   D210       1.08958   0.00000  -0.00003   0.00009   0.00006   1.08964
   D211      -3.04394   0.00000   0.00004  -0.00005  -0.00000  -3.04395
   D212      -1.02412   0.00000   0.00000  -0.00001  -0.00000  -1.02412
   D213      -3.03316  -0.00001  -0.00026   0.00029   0.00003  -3.03313
   D214      -0.88350  -0.00001  -0.00019   0.00015  -0.00003  -0.88353
   D215       1.13633  -0.00001  -0.00023   0.00020  -0.00003   1.13630
   D216       1.03643  -0.00001  -0.00006  -0.00003  -0.00008   1.03635
   D217      -1.08325  -0.00001  -0.00018   0.00002  -0.00016  -1.08341
   D218      -3.13705  -0.00002  -0.00010  -0.00019  -0.00029  -3.13734
   D219      -1.00734   0.00000  -0.00010   0.00011   0.00000  -1.00734
   D220      -3.12703   0.00000  -0.00023   0.00015  -0.00008  -3.12710
   D221       1.10235  -0.00000  -0.00014  -0.00006  -0.00020   1.10215
   D222      -3.13241  -0.00000   0.00001   0.00004   0.00005  -3.13236
   D223       1.03109  -0.00000  -0.00011   0.00008  -0.00003   1.03106
   D224      -1.02271  -0.00001  -0.00003  -0.00013  -0.00016  -1.02287
   D225      -1.11382   0.00001   0.00001   0.00020   0.00020  -1.11362
   D226       1.04996   0.00001  -0.00010   0.00036   0.00025   1.05021
   D227       3.09221   0.00000   0.00012   0.00010   0.00023   3.09243
   D228       0.92462  -0.00000   0.00013  -0.00005   0.00008   0.92470
   D229       3.08840   0.00000   0.00002   0.00011   0.00013   3.08853
   D230      -1.15254  -0.00000   0.00025  -0.00014   0.00010  -1.15243
   D231       3.07660   0.00000  -0.00001   0.00010   0.00009   3.07669
   D232      -1.04280   0.00001  -0.00012   0.00026   0.00014  -1.04266
   D233       0.99945  -0.00000   0.00011   0.00001   0.00012   0.99956
   D234       2.36515  -0.00002   0.00017  -0.00058  -0.00041   2.36474
   D235      -1.81258  -0.00002   0.00030  -0.00067  -0.00037  -1.81295
   D236       0.25307  -0.00001   0.00029  -0.00060  -0.00031   0.25276
   D237       0.11911  -0.00000  -0.00004  -0.00028  -0.00032   0.11879
   D238       2.22457  -0.00001   0.00009  -0.00038  -0.00028   2.22428
   D239      -1.99297   0.00000   0.00008  -0.00030  -0.00023  -1.99319
   D240      -1.87095  -0.00001  -0.00003  -0.00029  -0.00032  -1.87127
   D241       0.23451  -0.00001   0.00010  -0.00038  -0.00029   0.23423
   D242       2.30016  -0.00000   0.00008  -0.00031  -0.00023   2.29994
   D243      -0.45288   0.00001   0.00020   0.00005   0.00025  -0.45263
   D244      -2.52709   0.00000   0.00006   0.00014   0.00020  -2.52689
   D245       1.62596   0.00000   0.00008   0.00009   0.00017   1.62613
   D246      -2.59260   0.00000   0.00034  -0.00009   0.00024  -2.59235
   D247       1.61638  -0.00000   0.00020  -0.00000   0.00019   1.61657
   D248      -0.51376  -0.00001   0.00022  -0.00006   0.00016  -0.51359
   D249       1.62711   0.00001   0.00048  -0.00007   0.00041   1.62752
   D250      -0.44710   0.00000   0.00034   0.00002   0.00036  -0.44674
   D251      -2.57724  -0.00000   0.00036  -0.00003   0.00033  -2.57691
   D252      -1.75638  -0.00000   0.00048   0.00005   0.00052  -1.75585
   D253       0.33171  -0.00001   0.00040  -0.00003   0.00037   0.33207
   D254       2.44769   0.00000   0.00058   0.00003   0.00061   2.44830
   D255       2.55963   0.00000   0.00044   0.00001   0.00044   2.56008
   D256      -1.63547  -0.00000   0.00035  -0.00007   0.00029  -1.63518
   D257       0.48051   0.00001   0.00054  -0.00001   0.00053   0.48105
   D258       0.39689  -0.00000   0.00054  -0.00004   0.00050   0.39739
   D259       2.48497  -0.00001   0.00046  -0.00012   0.00034   2.48532
   D260      -1.68223   0.00000   0.00065  -0.00006   0.00059  -1.68164
         Item               Value     Threshold  Converged?
 Maximum Force            0.000115     0.000450     YES
 RMS     Force            0.000016     0.000300     YES
 Maximum Displacement     0.005914     0.001800     NO 
 RMS     Displacement     0.000762     0.001200     YES
 Predicted change in Energy=-4.514687D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C25H39NO9
 Framework group  C1[X(C25H39NO9)]
 Deg. of freedom   216
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -0.332594   -2.501452    1.472708
      2          1           0       -0.970925   -3.090548    1.030404
      3          8           0        5.269701   -1.118554   -0.823713
      4          1           0        5.367624   -0.927647    0.127081
      5          8           0        2.180987    0.648734    1.611290
      6          8           0        0.788824    3.391102   -0.167562
      7          8           0       -1.758553   -2.582453   -0.740430
      8          1           0       -0.990052   -2.750041   -1.316193
      9          8           0        0.897425   -2.522537   -1.207538
     10          8           0       -4.649735    0.298501    1.194756
     11          8           0       -3.869765   -0.492612   -1.904127
     12          8           0        4.189631   -0.223128    1.554273
     13          7           0       -0.067836   -0.189538    1.517427
     14          6           0       -2.806239   -1.060680    0.688516
     15          1           0       -3.615768   -1.581517    0.163857
     16          1           0       -2.691873   -1.545534    1.668666
     17          6           0        0.784583    1.012875   -0.412686
     18          6           0       -0.437802   -0.238188    2.927520
     19          1           0       -1.346823   -0.844837    3.027278
     20          1           0       -0.714663    0.790794    3.219709
     21          6           0       -2.807493    0.372377   -1.648788
     22          1           0       -2.674103    1.039191   -2.528037
     23          6           0        3.184220    0.088821    0.950214
     24          6           0        2.963065    2.457312   -0.659096
     25          1           0        3.199128    2.611700    0.406389
     26          1           0        3.331353    3.347255   -1.195580
     27          6           0       -0.244826   -1.359097    0.661792
     28          6           0       -1.558443   -1.282783   -0.180783
     29          6           0       -0.650800    1.059014   -1.011323
     30          1           0       -0.491249    1.473580   -2.019448
     31          6           0        0.783098    0.847126    1.107081
     32          1           0        0.517959    1.777545    1.622660
     33          6           0        3.059320   -0.067257   -0.565154
     34          6           0        1.029371   -1.519227   -0.220059
     35          1           0        1.769498   -1.866366    0.521924
     36          6           0       -1.688168    1.985567   -0.311008
     37          1           0       -1.427756    2.205573    0.732687
     38          1           0       -1.740803    2.954599   -0.828312
     39          6           0        3.638913    1.210772   -1.199755
     40          1           0        4.723953    1.238883   -1.022954
     41          1           0        3.491371    1.138094   -2.293096
     42          6           0       -3.027736    1.238610   -0.404694
     43          1           0       -3.875531    1.926638   -0.541278
     44          6           0        1.562103   -0.229856   -0.901429
     45          1           0        1.448566   -0.348607   -1.991002
     46          6           0       -3.281380    0.378625    0.858731
     47          1           0       -2.747726    0.852493    1.705631
     48          6           0        3.895986   -1.275547   -1.041555
     49          1           0        3.536267   -2.202207   -0.558320
     50          1           0        3.744174   -1.391189   -2.128011
     51          6           0        1.454392    2.353053   -0.843360
     52          1           0        1.262057    2.439617   -1.931893
     53          6           0       -1.428828   -0.244703   -1.312152
     54          1           0       -0.976373   -0.751580   -2.178520
     55          6           0       -3.737810   -1.245456   -3.076856
     56          1           0       -4.694195   -1.765024   -3.243610
     57          1           0       -2.934912   -2.000714   -2.989139
     58          1           0       -3.527875   -0.596479   -3.952054
     59          6           0        1.256865   -3.840391   -0.848702
     60          1           0        1.392429   -4.399314   -1.786745
     61          1           0        0.480243   -4.336065   -0.241211
     62          1           0        2.204514   -3.854155   -0.281343
     63          6           0       -5.148103    1.412918    1.873189
     64          1           0       -6.208344    1.217067    2.097981
     65          1           0       -5.086843    2.342142    1.270973
     66          1           0       -4.607047    1.585522    2.826787
     67          6           0        0.718599    4.610639   -0.848871
     68          1           0        0.193424    4.500490   -1.819427
     69          1           0        1.718634    5.046958   -1.037723
     70          1           0        0.148198    5.306914   -0.215255
     71          6           0        0.630397   -0.774086    3.880121
     72          1           0        0.916650   -1.798612    3.593799
     73          1           0        0.231937   -0.797950    4.909769
     74          1           0        1.532670   -0.143349    3.868953
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.1879490           0.1082906           0.0972903
 Standard basis: def2SVPP (5D, 7F)
 There are   603 symmetry adapted cartesian basis functions of A   symmetry.
 There are   568 symmetry adapted basis functions of A   symmetry.
   568 basis functions,  1031 primitive gaussians,   603 cartesian basis functions
   134 alpha electrons      134 beta electrons
       nuclear repulsion energy      4769.1503667167 Hartrees.
 NAtoms=   74 NActive=   74 NUniq=   74 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Nuclear repulsion after empirical dispersion term =     4769.0534624995 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : C-PCM.
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : On-the-fly selection.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   74.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Chloroform, Eps=   4.711300 Eps(inf)=   2.090627
 ------------------------------------------------------------------------------
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   41616 NPrTT=  166748 LenC2=   38214 LenP2D=  100309.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   568 RedAO= T EigKep=  3.05D-04  NBF=   568
 NBsUse=   568 1.00D-06 EigRej= -1.00D+00 NBFU=   568
 Initial guess from the checkpoint file:  "checkpoint.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000128    0.000028    0.000029 Ang=   0.02 deg.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Inv3:  Mode=1 IEnd=    42255027.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.99D-15 for   3747.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.55D-15 for   3740    303.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.99D-15 for   3747.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.33D-15 for   3751    266.
 Error on total polarization charges =  0.00895
 SCF Done:  E(RwB97XD) =  -1706.07876714     A.U. after    7 cycles
            NFock=  7  Conv=0.49D-08     -V/T= 2.0094
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   41616 NPrTT=  166748 LenC2=   38214 LenP2D=  100309.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8           0.000016962    0.000009091   -0.000054674
      2        1          -0.000026689   -0.000012983    0.000052062
      3        8          -0.000030089    0.000051422    0.000074228
      4        1           0.000009297   -0.000051017   -0.000066597
      5        8           0.000023993    0.000024460    0.000004664
      6        8          -0.000008079    0.000015268    0.000030352
      7        8          -0.000081184   -0.000090601   -0.000043339
      8        1           0.000067653    0.000089699    0.000031568
      9        8          -0.000001195   -0.000015808    0.000012576
     10        8           0.000011732    0.000016193   -0.000022261
     11        8           0.000034327   -0.000001856   -0.000003214
     12        8           0.000014069    0.000000492   -0.000022411
     13        7          -0.000046793    0.000006534   -0.000025859
     14        6           0.000002632   -0.000007671    0.000030895
     15        1           0.000011203   -0.000001659   -0.000012320
     16        1           0.000000925   -0.000000248   -0.000001058
     17        6          -0.000002782   -0.000000549    0.000009734
     18        6          -0.000001593   -0.000019515    0.000009090
     19        1           0.000011716    0.000019573   -0.000014504
     20        1           0.000004271   -0.000002246    0.000008935
     21        6          -0.000015939    0.000014583    0.000016774
     22        1           0.000003483   -0.000010814    0.000003009
     23        6          -0.000025002   -0.000015348    0.000015735
     24        6          -0.000021355   -0.000000789   -0.000003039
     25        1          -0.000002485    0.000012141    0.000005234
     26        1           0.000011452   -0.000020998    0.000011621
     27        6           0.000033719    0.000013902    0.000028879
     28        6          -0.000000975   -0.000008150   -0.000001353
     29        6          -0.000004556   -0.000024739    0.000002955
     30        1          -0.000005571   -0.000014574   -0.000002103
     31        6           0.000008279    0.000013294   -0.000009156
     32        1          -0.000010770   -0.000020070    0.000000402
     33        6           0.000009330    0.000018982   -0.000014698
     34        6           0.000003435    0.000017022   -0.000036151
     35        1          -0.000014445   -0.000003331    0.000012642
     36        6          -0.000012918    0.000003071    0.000007106
     37        1          -0.000005511    0.000014374    0.000020804
     38        1           0.000006806   -0.000009384   -0.000002118
     39        6          -0.000004142    0.000004132    0.000007159
     40        1          -0.000004148    0.000001690    0.000004890
     41        1           0.000005137   -0.000004487   -0.000009251
     42        6           0.000011260    0.000000434   -0.000021941
     43        1           0.000004603   -0.000003944   -0.000001112
     44        6          -0.000005186   -0.000010703   -0.000003593
     45        1           0.000005301   -0.000013105   -0.000005797
     46        6          -0.000029414   -0.000006296   -0.000011569
     47        1          -0.000006164    0.000005573    0.000016290
     48        6           0.000016750    0.000005781   -0.000000480
     49        1           0.000001056    0.000007737   -0.000003007
     50        1           0.000008097   -0.000003506   -0.000005016
     51        6           0.000013934    0.000019881   -0.000024550
     52        1           0.000004523   -0.000008247   -0.000003976
     53        6          -0.000026549    0.000024234   -0.000012122
     54        1           0.000015524   -0.000010130    0.000010324
     55        6           0.000006070    0.000010019    0.000000757
     56        1           0.000002961    0.000013554   -0.000003968
     57        1          -0.000024423   -0.000004851   -0.000003046
     58        1           0.000017575   -0.000031548    0.000005220
     59        6           0.000027999    0.000008706    0.000005646
     60        1           0.000005033   -0.000009582   -0.000015063
     61        1           0.000009442    0.000020746    0.000009003
     62        1          -0.000021307   -0.000020278    0.000009441
     63        6           0.000002063    0.000007081   -0.000011598
     64        1           0.000008031    0.000012953   -0.000006907
     65        1           0.000015570   -0.000033191    0.000010184
     66        1          -0.000021913    0.000013736    0.000026566
     67        6           0.000020719    0.000014627   -0.000007130
     68        1           0.000008569   -0.000008416   -0.000016002
     69        1          -0.000026278   -0.000024566    0.000017869
     70        1           0.000006138    0.000012526    0.000009318
     71        6          -0.000015685    0.000003048   -0.000018928
     72        1          -0.000003639   -0.000004588   -0.000005321
     73        1           0.000004641    0.000011707   -0.000000425
     74        1           0.000000502   -0.000008477    0.000003726
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000090601 RMS     0.000020610

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000116748 RMS     0.000010931
 Search for a local minimum.
 Step number  17 out of a maximum of  444
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    6    7    8    9   10
                                                     11   12   13   14   15
                                                     16   17
 DE= -3.27D-07 DEPred=-4.51D-07 R= 7.24D-01
 Trust test= 7.24D-01 RLast= 7.41D-03 DXMaxT set to 1.11D+00
 ITU=  0  1  1  1  1  0  1  0  1  1  0  1  1  0  0  1  0
     Eigenvalues ---    0.00202   0.00335   0.00443   0.00584   0.00623
     Eigenvalues ---    0.00659   0.00687   0.00749   0.00872   0.00916
     Eigenvalues ---    0.01125   0.01222   0.01257   0.01307   0.01313
     Eigenvalues ---    0.01370   0.01394   0.01418   0.01438   0.01491
     Eigenvalues ---    0.01564   0.01635   0.01913   0.01998   0.02270
     Eigenvalues ---    0.02303   0.02436   0.02711   0.03057   0.03112
     Eigenvalues ---    0.03235   0.03340   0.03759   0.03777   0.03980
     Eigenvalues ---    0.04018   0.04098   0.04105   0.04271   0.04385
     Eigenvalues ---    0.04475   0.04581   0.04641   0.04733   0.04783
     Eigenvalues ---    0.04850   0.04868   0.04995   0.05077   0.05240
     Eigenvalues ---    0.05306   0.05360   0.05389   0.05419   0.05487
     Eigenvalues ---    0.05546   0.05588   0.05652   0.05766   0.05788
     Eigenvalues ---    0.05832   0.05894   0.06107   0.06285   0.06525
     Eigenvalues ---    0.06913   0.07038   0.07115   0.07119   0.07293
     Eigenvalues ---    0.07413   0.07535   0.07828   0.07858   0.07954
     Eigenvalues ---    0.08119   0.08367   0.08601   0.08759   0.08987
     Eigenvalues ---    0.09056   0.09491   0.09830   0.09921   0.09950
     Eigenvalues ---    0.09985   0.10094   0.10126   0.10270   0.10415
     Eigenvalues ---    0.10444   0.10451   0.10490   0.10504   0.10774
     Eigenvalues ---    0.11176   0.11330   0.11797   0.11821   0.12157
     Eigenvalues ---    0.13073   0.13226   0.14209   0.14373   0.14823
     Eigenvalues ---    0.15147   0.15462   0.15914   0.15979   0.15990
     Eigenvalues ---    0.15995   0.16000   0.16000   0.16000   0.16000
     Eigenvalues ---    0.16001   0.16004   0.16016   0.16020   0.16076
     Eigenvalues ---    0.16107   0.16353   0.16485   0.17034   0.17677
     Eigenvalues ---    0.18037   0.18795   0.19135   0.19264   0.21217
     Eigenvalues ---    0.22021   0.22285   0.22483   0.23777   0.24144
     Eigenvalues ---    0.24161   0.24912   0.25066   0.25155   0.25175
     Eigenvalues ---    0.25614   0.25748   0.25810   0.25943   0.26264
     Eigenvalues ---    0.26397   0.26571   0.27137   0.27363   0.27817
     Eigenvalues ---    0.28091   0.28194   0.28347   0.28945   0.29449
     Eigenvalues ---    0.29649   0.29956   0.30677   0.31499   0.32132
     Eigenvalues ---    0.34033   0.35090   0.36487   0.38400   0.39477
     Eigenvalues ---    0.39981   0.40500   0.40988   0.41641   0.41886
     Eigenvalues ---    0.42219   0.42572   0.42715   0.43541   0.44740
     Eigenvalues ---    0.46070   0.50915   0.51306   0.51351   0.51379
     Eigenvalues ---    0.51385   0.51394   0.51402   0.51444   0.51796
     Eigenvalues ---    0.53096   0.53335   0.53356   0.53366   0.53376
     Eigenvalues ---    0.53378   0.53382   0.53395   0.53416   0.53495
     Eigenvalues ---    0.53647   0.53706   0.54261   0.55338   0.55418
     Eigenvalues ---    0.55436   0.55444   0.55463   0.55478   0.55486
     Eigenvalues ---    0.55495   0.55507   0.55519   0.55534   0.55548
     Eigenvalues ---    0.55591   0.55769   0.74696   0.96865   1.00909
     Eigenvalues ---    1.00970
 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:    17   16   15   14   13   12   11   10    9    8
 RFO step:  Lambda=-5.15846473D-07.
 DidBck=F Rises=F RFO-DIIS coefs:    1.31339   -0.19753    0.15022   -0.24722   -0.15068
                  RFO-DIIS coefs:    0.06176    0.05945    0.01178    0.00308   -0.00424
 Iteration  1 RMS(Cart)=  0.00068854 RMS(Int)=  0.00000076
 Iteration  2 RMS(Cart)=  0.00000079 RMS(Int)=  0.00000007
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.84201  -0.00006   0.00014  -0.00015  -0.00001   1.84200
    R2        2.65253   0.00000  -0.00010   0.00008  -0.00002   2.65252
    R3        1.84192  -0.00008   0.00013  -0.00016  -0.00003   1.84189
    R4        2.64507   0.00002  -0.00018   0.00015  -0.00002   2.64505
    R5        2.50487   0.00001  -0.00007   0.00002  -0.00005   2.50481
    R6        2.83313  -0.00002   0.00029  -0.00024   0.00005   2.83317
    R7        2.65722   0.00002  -0.00004  -0.00001  -0.00005   2.65717
    R8        2.64317   0.00002   0.00003  -0.00005  -0.00002   2.64316
    R9        1.84205  -0.00012   0.00016  -0.00019  -0.00003   1.84202
   R10        2.70065   0.00001  -0.00012   0.00012   0.00000   2.70065
   R11        2.67191  -0.00003  -0.00002  -0.00004  -0.00006   2.67185
   R12        2.66893  -0.00002   0.00000  -0.00006  -0.00006   2.66887
   R13        2.66694   0.00002   0.00004   0.00000   0.00004   2.66699
   R14        2.63924   0.00001   0.00003  -0.00005  -0.00003   2.63922
   R15        2.63332   0.00002   0.00001  -0.00001   0.00000   2.63333
   R16        2.64527   0.00001  -0.00001  -0.00004  -0.00005   2.64521
   R17        2.29355  -0.00002  -0.00002   0.00001  -0.00001   2.29354
   R18        2.75641  -0.00001   0.00009  -0.00007   0.00002   2.75643
   R19        2.75881  -0.00003   0.00010  -0.00015  -0.00005   2.75876
   R20        2.65043   0.00000  -0.00001   0.00002   0.00001   2.65044
   R21        2.07171   0.00002   0.00004  -0.00000   0.00003   2.07174
   R22        2.07772  -0.00000  -0.00006   0.00002  -0.00005   2.07767
   R23        2.90428   0.00001  -0.00005   0.00002  -0.00003   2.90426
   R24        2.88227  -0.00001   0.00014  -0.00012   0.00002   2.88229
   R25        2.94022  -0.00002   0.00007  -0.00009  -0.00002   2.94020
   R26        2.88897   0.00000   0.00000  -0.00000  -0.00000   2.88897
   R27        2.92009  -0.00001  -0.00000  -0.00002  -0.00003   2.92007
   R28        2.94591  -0.00000  -0.00003   0.00000  -0.00003   2.94589
   R29        2.07379   0.00003   0.00002   0.00003   0.00005   2.07384
   R30        2.08798   0.00001   0.00000   0.00001   0.00001   2.08799
   R31        2.88806   0.00000   0.00003  -0.00003   0.00000   2.88806
   R32        2.10050   0.00001   0.00001   0.00002   0.00003   2.10053
   R33        2.89482  -0.00001   0.00006  -0.00004   0.00002   2.89484
   R34        2.92439   0.00001   0.00010  -0.00003   0.00006   2.92446
   R35        2.88844  -0.00000   0.00003  -0.00002   0.00001   2.88845
   R36        2.08283   0.00001   0.00002   0.00001   0.00003   2.08286
   R37        2.08338   0.00003   0.00002   0.00003   0.00005   2.08342
   R38        2.86774   0.00001   0.00001  -0.00002  -0.00002   2.86773
   R39        2.87891   0.00002   0.00006   0.00001   0.00007   2.87898
   R40        2.95266  -0.00000  -0.00000   0.00005   0.00005   2.95271
   R41        2.94390  -0.00001   0.00004   0.00004   0.00009   2.94398
   R42        2.91190   0.00001  -0.00014   0.00010  -0.00004   2.91186
   R43        2.08182   0.00001   0.00005   0.00000   0.00005   2.08187
   R44        2.94280   0.00001  -0.00002  -0.00001  -0.00004   2.94277
   R45        2.92481   0.00001   0.00005  -0.00001   0.00004   2.92485
   R46        2.07164  -0.00001   0.00003  -0.00003  -0.00000   2.07164
   R47        2.91043   0.00001   0.00004   0.00001   0.00005   2.91047
   R48        2.91605  -0.00002  -0.00004  -0.00000  -0.00005   2.91600
   R49        2.91957  -0.00001  -0.00001  -0.00001  -0.00001   2.91956
   R50        2.08627   0.00002   0.00001   0.00002   0.00003   2.08631
   R51        2.93398  -0.00000   0.00001   0.00001   0.00002   2.93400
   R52        2.07484   0.00002   0.00004   0.00002   0.00006   2.07491
   R53        2.07818   0.00001  -0.00005   0.00002  -0.00002   2.07816
   R54        2.90377   0.00002   0.00003   0.00002   0.00004   2.90381
   R55        2.07815   0.00000  -0.00000  -0.00000  -0.00000   2.07815
   R56        2.08936   0.00001   0.00002   0.00001   0.00003   2.08939
   R57        2.07938   0.00000   0.00002  -0.00000   0.00001   2.07940
   R58        2.92764   0.00001  -0.00007   0.00005  -0.00002   2.92762
   R59        2.08227   0.00001  -0.00000   0.00002   0.00002   2.08229
   R60        2.09289   0.00002   0.00009   0.00000   0.00010   2.09298
   R61        2.08865   0.00001  -0.00000   0.00001   0.00000   2.08865
   R62        2.08454   0.00001   0.00002   0.00000   0.00003   2.08456
   R63        2.09529   0.00001   0.00005   0.00001   0.00006   2.09535
   R64        2.08062  -0.00001   0.00001  -0.00002  -0.00000   2.08061
   R65        2.08078   0.00001   0.00001   0.00000   0.00001   2.08079
   R66        2.08962   0.00003   0.00003   0.00002   0.00005   2.08967
   R67        2.09684   0.00003   0.00001   0.00004   0.00005   2.09689
   R68        2.07930   0.00001   0.00000   0.00001   0.00001   2.07931
   R69        2.08546   0.00002  -0.00001   0.00001   0.00001   2.08547
   R70        2.08738   0.00003  -0.00000   0.00002   0.00002   2.08740
   R71        2.08127   0.00002   0.00001   0.00001   0.00002   2.08129
   R72        2.09570   0.00004   0.00001   0.00005   0.00005   2.09575
   R73        2.09741   0.00004   0.00001   0.00004   0.00006   2.09747
   R74        2.09574   0.00002   0.00000   0.00002   0.00003   2.09577
   R75        2.09249   0.00004   0.00004   0.00004   0.00008   2.09257
   R76        2.08010   0.00001   0.00002   0.00000   0.00002   2.08012
   R77        2.08177   0.00000  -0.00001  -0.00000  -0.00002   2.08175
   R78        2.08686   0.00001   0.00002   0.00000   0.00002   2.08687
   R79        2.08046   0.00001   0.00000  -0.00000   0.00000   2.08046
    A1        1.84487   0.00001  -0.00011   0.00012   0.00001   1.84487
    A2        1.84666   0.00001  -0.00025   0.00024  -0.00002   1.84665
    A3        2.20666  -0.00001   0.00002  -0.00003  -0.00002   2.20664
    A4        2.01897  -0.00001   0.00019  -0.00008   0.00010   2.01907
    A5        1.85174   0.00000  -0.00034   0.00025  -0.00010   1.85165
    A6        2.04984  -0.00004  -0.00008   0.00000  -0.00008   2.04976
    A7        2.00021  -0.00002   0.00002  -0.00003  -0.00000   2.00021
    A8        1.99928  -0.00001  -0.00001   0.00001  -0.00000   1.99928
    A9        2.10496  -0.00001   0.00031  -0.00018   0.00013   2.10509
   A10        2.05034   0.00001  -0.00022   0.00016  -0.00006   2.05028
   A11        2.08773   0.00000  -0.00002   0.00000  -0.00002   2.08770
   A12        1.86914   0.00000  -0.00009   0.00004  -0.00005   1.86909
   A13        1.83400  -0.00000   0.00028  -0.00023   0.00005   1.83405
   A14        1.84595  -0.00000  -0.00005  -0.00010  -0.00015   1.84581
   A15        1.93484  -0.00000  -0.00028   0.00018  -0.00009   1.93475
   A16        1.92736  -0.00000   0.00000   0.00005   0.00006   1.92742
   A17        2.04027   0.00001   0.00013   0.00002   0.00015   2.04043
   A18        1.96579   0.00001   0.00002  -0.00001   0.00001   1.96580
   A19        1.94588  -0.00001  -0.00000  -0.00001  -0.00001   1.94587
   A20        1.83858  -0.00000  -0.00006   0.00000  -0.00006   1.83852
   A21        1.80053  -0.00000   0.00006  -0.00002   0.00004   1.80057
   A22        1.94793   0.00000   0.00002  -0.00001   0.00001   1.94795
   A23        1.96905   0.00001  -0.00004   0.00004   0.00000   1.96906
   A24        1.89275   0.00001   0.00007  -0.00001   0.00006   1.89280
   A25        1.86308   0.00001  -0.00008   0.00003  -0.00005   1.86303
   A26        2.02304  -0.00002   0.00014  -0.00011   0.00003   2.02307
   A27        1.85794  -0.00000  -0.00013   0.00003  -0.00011   1.85784
   A28        1.90547   0.00000   0.00013  -0.00005   0.00008   1.90555
   A29        1.91438   0.00001  -0.00016   0.00012  -0.00003   1.91434
   A30        1.89538  -0.00000   0.00010  -0.00008   0.00003   1.89541
   A31        1.97167   0.00000  -0.00016   0.00013  -0.00003   1.97164
   A32        2.06175   0.00000  -0.00007   0.00009   0.00002   2.06177
   A33        1.89699  -0.00000   0.00000  -0.00003  -0.00003   1.89696
   A34        1.88008   0.00000   0.00008  -0.00009  -0.00001   1.88007
   A35        1.74864  -0.00000   0.00005  -0.00004   0.00001   1.74865
   A36        2.07982   0.00001  -0.00002   0.00004   0.00002   2.07984
   A37        2.06659   0.00000   0.00002  -0.00001   0.00001   2.06661
   A38        2.13516  -0.00001   0.00001  -0.00003  -0.00002   2.13514
   A39        1.86063   0.00000  -0.00001  -0.00000  -0.00002   1.86062
   A40        1.94344   0.00000  -0.00001   0.00002   0.00001   1.94346
   A41        1.91623  -0.00000   0.00000  -0.00003  -0.00002   1.91621
   A42        1.91870   0.00001   0.00007   0.00005   0.00012   1.91882
   A43        1.90413  -0.00000  -0.00004  -0.00004  -0.00008   1.90405
   A44        1.91955  -0.00000  -0.00002   0.00000  -0.00002   1.91954
   A45        1.89755  -0.00001   0.00002  -0.00001   0.00001   1.89756
   A46        1.87414   0.00001  -0.00012   0.00009  -0.00004   1.87410
   A47        1.86975  -0.00000  -0.00000  -0.00000  -0.00001   1.86974
   A48        1.95935   0.00001   0.00003   0.00006   0.00009   1.95943
   A49        1.89121   0.00000   0.00011  -0.00007   0.00004   1.89125
   A50        1.96862  -0.00002  -0.00004  -0.00006  -0.00010   1.96852
   A51        1.81238   0.00000  -0.00009   0.00006  -0.00003   1.81235
   A52        1.85926  -0.00001   0.00003  -0.00005  -0.00003   1.85923
   A53        1.91443   0.00000  -0.00013   0.00014   0.00001   1.91444
   A54        1.96560   0.00000   0.00016  -0.00013   0.00003   1.96563
   A55        1.96734  -0.00001   0.00003  -0.00001   0.00002   1.96736
   A56        1.93705  -0.00000  -0.00002   0.00001  -0.00001   1.93704
   A57        1.80250  -0.00000  -0.00001  -0.00000  -0.00001   1.80249
   A58        2.04785   0.00001   0.00014  -0.00011   0.00003   2.04788
   A59        2.11012  -0.00001  -0.00007   0.00002  -0.00005   2.11007
   A60        1.85887   0.00000  -0.00019   0.00020   0.00002   1.85889
   A61        1.78434   0.00000   0.00013  -0.00009   0.00004   1.78438
   A62        1.82732  -0.00000  -0.00003   0.00001  -0.00002   1.82731
   A63        1.94926  -0.00001  -0.00009  -0.00003  -0.00012   1.94914
   A64        1.92599   0.00001  -0.00003   0.00004   0.00001   1.92600
   A65        1.75143  -0.00000   0.00044  -0.00042   0.00002   1.75145
   A66        1.95150   0.00000  -0.00003   0.00008   0.00005   1.95155
   A67        1.92088   0.00001  -0.00015   0.00026   0.00011   1.92099
   A68        1.95600  -0.00001  -0.00010   0.00002  -0.00008   1.95592
   A69        1.86818  -0.00000  -0.00004   0.00002  -0.00002   1.86816
   A70        1.88188   0.00000   0.00007  -0.00002   0.00005   1.88193
   A71        1.91911  -0.00000   0.00012  -0.00010   0.00002   1.91913
   A72        1.94205  -0.00000   0.00001   0.00002   0.00002   1.94207
   A73        1.89455   0.00001  -0.00002   0.00001  -0.00001   1.89455
   A74        1.95609  -0.00001  -0.00014   0.00007  -0.00006   1.95603
   A75        1.97355  -0.00002   0.00005  -0.00016  -0.00011   1.97344
   A76        1.88475   0.00000  -0.00021   0.00023   0.00003   1.88477
   A77        1.89106   0.00002   0.00020  -0.00008   0.00012   1.89118
   A78        1.77237   0.00001   0.00014  -0.00008   0.00006   1.77243
   A79        2.03053   0.00000  -0.00012   0.00010  -0.00003   2.03051
   A80        1.90291  -0.00001  -0.00009   0.00002  -0.00007   1.90284
   A81        1.97003   0.00001  -0.00003   0.00008   0.00005   1.97007
   A82        1.92263  -0.00000   0.00015  -0.00011   0.00004   1.92267
   A83        1.83805  -0.00000   0.00010  -0.00006   0.00004   1.83809
   A84        1.85661   0.00000  -0.00004   0.00001  -0.00003   1.85657
   A85        1.94134   0.00000  -0.00022   0.00013  -0.00009   1.94126
   A86        1.93685  -0.00000   0.00004  -0.00005  -0.00000   1.93685
   A87        1.94682   0.00000  -0.00002   0.00002   0.00000   1.94683
   A88        1.94029  -0.00000  -0.00000   0.00002   0.00002   1.94030
   A89        1.92503  -0.00000  -0.00000   0.00001   0.00001   1.92504
   A90        1.90316   0.00000  -0.00005   0.00001  -0.00004   1.90312
   A91        1.87831  -0.00000   0.00007  -0.00007   0.00000   1.87831
   A92        1.86746   0.00000   0.00001   0.00000   0.00001   1.86746
   A93        1.77119   0.00000   0.00004  -0.00001   0.00002   1.77122
   A94        1.94286  -0.00000   0.00008  -0.00007   0.00001   1.94287
   A95        1.95191   0.00000  -0.00011   0.00009  -0.00002   1.95189
   A96        1.95550  -0.00000  -0.00015   0.00007  -0.00008   1.95542
   A97        1.94212  -0.00000   0.00005  -0.00002   0.00003   1.94214
   A98        1.89882   0.00000   0.00009  -0.00005   0.00004   1.89886
   A99        1.91191   0.00000   0.00000  -0.00004  -0.00004   1.91187
   A100       1.93524   0.00000   0.00005  -0.00006  -0.00001   1.93523
   A101       1.92578  -0.00000  -0.00013   0.00008  -0.00005   1.92573
   A102       1.90159  -0.00001   0.00009  -0.00006   0.00003   1.90162
   A103       1.90373   0.00001  -0.00000   0.00000   0.00000   1.90373
   A104       1.88504   0.00001  -0.00000   0.00007   0.00006   1.88510
   A105       1.84943   0.00000   0.00001  -0.00002  -0.00001   1.84942
   A106       1.96538  -0.00000  -0.00002  -0.00001  -0.00003   1.96536
   A107       1.88537  -0.00000  -0.00009   0.00003  -0.00006   1.88531
   A108       1.96255  -0.00000  -0.00010   0.00007  -0.00004   1.96252
   A109       1.91665  -0.00000   0.00026  -0.00010   0.00016   1.91681
   A110       1.88306   0.00000  -0.00005   0.00003  -0.00002   1.88304
   A111       1.97771   0.00001  -0.00003   0.00009   0.00006   1.97777
   A112       1.92347  -0.00000  -0.00004   0.00003  -0.00001   1.92346
   A113       1.87561   0.00000  -0.00022   0.00019  -0.00004   1.87557
   A114       1.92264  -0.00001   0.00002  -0.00006  -0.00004   1.92260
   A115       1.88722  -0.00001   0.00018  -0.00018   0.00000   1.88722
   A116       1.87332   0.00000   0.00011  -0.00008   0.00003   1.87335
   A117       1.87391   0.00001  -0.00004   0.00008   0.00004   1.87395
   A118       1.93916  -0.00000   0.00009  -0.00008   0.00001   1.93917
   A119       1.90931  -0.00000  -0.00004   0.00005   0.00001   1.90932
   A120       2.03859  -0.00001   0.00004  -0.00004   0.00000   2.03859
   A121       1.83776  -0.00000   0.00005  -0.00003   0.00001   1.83778
   A122       1.85999   0.00000  -0.00011   0.00003  -0.00008   1.85991
   A123       1.93201   0.00000  -0.00014   0.00013  -0.00001   1.93200
   A124       1.72565  -0.00000   0.00009  -0.00010  -0.00001   1.72564
   A125       1.95898  -0.00000  -0.00005  -0.00001  -0.00006   1.95892
   A126       2.05674   0.00000  -0.00007   0.00004  -0.00003   2.05671
   A127       1.87776   0.00001   0.00015   0.00000   0.00015   1.87791
   A128       1.91151  -0.00001  -0.00000  -0.00006  -0.00006   1.91144
   A129       1.87420  -0.00001  -0.00002  -0.00000  -0.00003   1.87418
   A130       1.94908   0.00000   0.00014  -0.00005   0.00010   1.94917
   A131       1.94343  -0.00001   0.00005  -0.00004   0.00002   1.94345
   A132       1.89694   0.00000  -0.00013   0.00003  -0.00010   1.89684
   A133       1.89744   0.00001   0.00000   0.00004   0.00004   1.89747
   A134       1.90146   0.00000  -0.00006   0.00003  -0.00003   1.90143
   A135       1.86370  -0.00000  -0.00001  -0.00001  -0.00002   1.86368
   A136       1.96045  -0.00001   0.00005  -0.00002   0.00003   1.96048
   A137       1.93957  -0.00001   0.00009  -0.00009  -0.00001   1.93956
   A138       1.90481   0.00001  -0.00004   0.00008   0.00004   1.90485
   A139       1.90271  -0.00000  -0.00012   0.00002  -0.00010   1.90261
   A140       1.89168   0.00001   0.00002   0.00003   0.00005   1.89173
   A141       1.87629  -0.00000   0.00000   0.00000   0.00000   1.87630
   A142       1.96610  -0.00000   0.00004  -0.00002   0.00002   1.96612
   A143       1.94711  -0.00000   0.00005  -0.00003   0.00002   1.94713
   A144       1.88916   0.00001  -0.00003   0.00003  -0.00001   1.88915
   A145       1.89819   0.00000  -0.00004   0.00002  -0.00002   1.89816
   A146       1.88528   0.00000  -0.00002   0.00000  -0.00002   1.88526
   A147       1.94278  -0.00000  -0.00001   0.00003   0.00001   1.94279
   A148       1.96199  -0.00001   0.00006  -0.00007  -0.00001   1.96199
   A149       1.87251  -0.00001  -0.00003   0.00001  -0.00002   1.87249
   A150       1.89395   0.00000   0.00001  -0.00001  -0.00001   1.89394
   A151       1.89779   0.00000  -0.00004   0.00002  -0.00001   1.89777
   A152       1.89328   0.00001   0.00000   0.00003   0.00003   1.89331
   A153       1.92381   0.00000   0.00004   0.00002   0.00007   1.92387
   A154       1.91404  -0.00001   0.00001  -0.00003  -0.00002   1.91402
   A155       1.94509  -0.00001  -0.00015   0.00003  -0.00012   1.94496
   A156       1.89230   0.00000   0.00006  -0.00000   0.00005   1.89235
   A157       1.89360   0.00000   0.00010  -0.00005   0.00005   1.89365
   A158       1.89394   0.00001  -0.00006   0.00004  -0.00002   1.89392
    D1        2.52270   0.00001   0.00027   0.00006   0.00033   2.52303
    D2        0.39891  -0.00001   0.00030  -0.00005   0.00025   0.39916
    D3       -1.72020   0.00001   0.00041  -0.00003   0.00039  -1.71981
    D4        0.95918   0.00000  -0.00012   0.00014   0.00002   0.95920
    D5       -1.20420   0.00000  -0.00009   0.00013   0.00004  -1.20416
    D6        3.04298   0.00000  -0.00006   0.00010   0.00003   3.04301
    D7       -2.91364   0.00001   0.00002   0.00008   0.00011  -2.91353
    D8        0.28755   0.00000  -0.00036   0.00024  -0.00013   0.28743
    D9        1.66921  -0.00000   0.00017  -0.00006   0.00011   1.66932
   D10       -0.51294  -0.00000   0.00030  -0.00018   0.00012  -0.51282
   D11       -2.57886   0.00001   0.00020  -0.00000   0.00020  -2.57866
   D12       -2.59140   0.00000   0.00007   0.00004   0.00011  -2.59130
   D13        1.44311   0.00001  -0.00002   0.00008   0.00006   1.44317
   D14       -0.60565   0.00001   0.00009   0.00006   0.00015  -0.60550
   D15        1.03689  -0.00000  -0.00194   0.00022  -0.00171   1.03518
   D16       -1.09208  -0.00000  -0.00198   0.00027  -0.00171  -1.09380
   D17        3.11119  -0.00000  -0.00200   0.00027  -0.00173   3.10946
   D18        3.12136   0.00000   0.00028   0.00012   0.00041   3.12177
   D19       -1.08316   0.00001   0.00044  -0.00002   0.00041  -1.08274
   D20        1.01462   0.00000   0.00036   0.00003   0.00039   1.01501
   D21       -1.54579  -0.00000  -0.00041  -0.00029  -0.00070  -1.54649
   D22        0.40094  -0.00000  -0.00034  -0.00033  -0.00067   0.40027
   D23        2.45973  -0.00001  -0.00045  -0.00022  -0.00067   2.45906
   D24       -2.83991  -0.00002  -0.00126  -0.00115  -0.00241  -2.84232
   D25        1.35578  -0.00002  -0.00124  -0.00122  -0.00246   1.35332
   D26       -0.76683  -0.00003  -0.00136  -0.00119  -0.00255  -0.76938
   D27        2.73781   0.00000  -0.00018   0.00009  -0.00009   2.73772
   D28       -1.39304   0.00000  -0.00031   0.00015  -0.00016  -1.39320
   D29        0.68465   0.00000  -0.00044   0.00020  -0.00024   0.68441
   D30       -3.11709   0.00000   0.00003  -0.00003   0.00000  -3.11709
   D31        1.08639  -0.00000   0.00005  -0.00005  -0.00000   1.08638
   D32       -1.03744  -0.00000   0.00000  -0.00002  -0.00001  -1.03746
   D33        0.97486  -0.00000  -0.00004  -0.00023  -0.00027   0.97460
   D34        3.08064  -0.00001  -0.00007  -0.00024  -0.00031   3.08033
   D35       -1.17119  -0.00000  -0.00019  -0.00011  -0.00030  -1.17148
   D36       -2.99413  -0.00001  -0.00140  -0.00028  -0.00168  -2.99581
   D37        1.21111  -0.00001  -0.00131  -0.00029  -0.00160   1.20951
   D38       -0.91883  -0.00001  -0.00138  -0.00026  -0.00164  -0.92047
   D39       -0.64773  -0.00000  -0.00028  -0.00025  -0.00053  -0.64826
   D40       -2.64333  -0.00000  -0.00011  -0.00029  -0.00041  -2.64374
   D41        1.50184  -0.00000   0.00005  -0.00040  -0.00035   1.50150
   D42        2.79565  -0.00000  -0.00051  -0.00018  -0.00070   2.79495
   D43        0.80004  -0.00000  -0.00035  -0.00023  -0.00058   0.79946
   D44       -1.33797  -0.00001  -0.00018  -0.00034  -0.00052  -1.33848
   D45       -0.35295  -0.00001  -0.00002  -0.00000  -0.00002  -0.35296
   D46        1.71799   0.00001  -0.00014   0.00013  -0.00001   1.71798
   D47       -2.37946  -0.00000  -0.00008   0.00004  -0.00004  -2.37950
   D48        2.48046  -0.00001   0.00019  -0.00004   0.00015   2.48061
   D49       -1.73179   0.00001   0.00007   0.00009   0.00016  -1.73163
   D50        0.45394  -0.00000   0.00013   0.00000   0.00013   0.45407
   D51        1.24545  -0.00001   0.00025  -0.00020   0.00005   1.24550
   D52       -2.86982  -0.00000   0.00012  -0.00011   0.00001  -2.86981
   D53       -0.68398  -0.00000  -0.00015   0.00018   0.00003  -0.68395
   D54       -1.59745  -0.00001  -0.00004  -0.00010  -0.00015  -1.59760
   D55        0.57046  -0.00000  -0.00017  -0.00001  -0.00019   0.57028
   D56        2.75630  -0.00000  -0.00044   0.00027  -0.00017   2.75613
   D57       -0.57825  -0.00001   0.00047  -0.00031   0.00016  -0.57809
   D58       -2.58257  -0.00000   0.00042  -0.00022   0.00019  -2.58237
   D59        1.49246   0.00000   0.00028  -0.00011   0.00017   1.49263
   D60        1.43531  -0.00000   0.00039  -0.00030   0.00009   1.43540
   D61       -0.56901  -0.00000   0.00034  -0.00021   0.00012  -0.56889
   D62       -2.77717   0.00000   0.00020  -0.00010   0.00010  -2.77707
   D63       -2.61830  -0.00000   0.00026  -0.00004   0.00022  -2.61808
   D64        1.66057  -0.00000   0.00020   0.00005   0.00026   1.66082
   D65       -0.54759   0.00000   0.00006   0.00017   0.00023  -0.54736
   D66        0.70664  -0.00000  -0.00070   0.00018  -0.00052   0.70612
   D67       -1.44749   0.00000  -0.00062   0.00017  -0.00045  -1.44794
   D68        2.73879  -0.00000  -0.00067   0.00015  -0.00051   2.73828
   D69       -1.30985  -0.00000  -0.00057   0.00016  -0.00041  -1.31026
   D70        2.81921   0.00000  -0.00049   0.00015  -0.00035   2.81886
   D71        0.72230  -0.00000  -0.00054   0.00013  -0.00041   0.72189
   D72        2.74013  -0.00000  -0.00030  -0.00017  -0.00047   2.73966
   D73        0.58601   0.00000  -0.00022  -0.00018  -0.00041   0.58560
   D74       -1.51090  -0.00000  -0.00027  -0.00020  -0.00047  -1.51137
   D75        2.85734   0.00000  -0.00025   0.00017  -0.00008   2.85726
   D76        0.81916   0.00000  -0.00009  -0.00002  -0.00011   0.81905
   D77       -1.44902   0.00000  -0.00012   0.00007  -0.00005  -1.44907
   D78       -1.41134   0.00000  -0.00016   0.00014  -0.00002  -1.41136
   D79        2.83367  -0.00000   0.00000  -0.00006  -0.00005   2.83362
   D80        0.56549  -0.00000  -0.00003   0.00004   0.00000   0.56549
   D81        0.73016   0.00000  -0.00025   0.00018  -0.00006   0.73010
   D82       -1.30802  -0.00000  -0.00008  -0.00001  -0.00009  -1.30811
   D83        2.70699   0.00000  -0.00012   0.00008  -0.00004   2.70695
   D84        3.02674  -0.00001  -0.00006   0.00005  -0.00001   3.02673
   D85        0.84586   0.00000   0.00010  -0.00001   0.00010   0.84596
   D86       -1.32042  -0.00001   0.00040  -0.00043  -0.00003  -1.32045
   D87        0.92642   0.00000  -0.00010   0.00007  -0.00004   0.92639
   D88       -1.25446   0.00001   0.00006   0.00001   0.00007  -1.25438
   D89        2.86244  -0.00000   0.00036  -0.00041  -0.00005   2.86239
   D90       -1.19241  -0.00000  -0.00011   0.00004  -0.00007  -1.19248
   D91        2.90989   0.00000   0.00005  -0.00002   0.00003   2.90993
   D92        0.74361  -0.00001   0.00035  -0.00044  -0.00009   0.74352
   D93        2.90909   0.00000  -0.00006   0.00006  -0.00001   2.90908
   D94       -1.27473  -0.00001   0.00008  -0.00008   0.00001  -1.27473
   D95        0.81302  -0.00000   0.00002   0.00002   0.00005   0.81307
   D96       -1.26020   0.00001  -0.00000   0.00003   0.00003  -1.26017
   D97        0.83916  -0.00001   0.00014  -0.00011   0.00004   0.83920
   D98        2.92692  -0.00000   0.00009  -0.00001   0.00008   2.92700
   D99        0.84428   0.00001   0.00004   0.00003   0.00007   0.84435
   D100       2.94364  -0.00001   0.00019  -0.00011   0.00008   2.94372
   D101      -1.25179   0.00000   0.00013  -0.00001   0.00012  -1.25167
   D102       1.17762   0.00001  -0.00006   0.00000  -0.00006   1.17756
   D103      -2.91518   0.00001   0.00006  -0.00006  -0.00000  -2.91518
   D104      -0.85577   0.00000  -0.00002  -0.00007  -0.00009  -0.85586
   D105      -0.96108   0.00000  -0.00006   0.00002  -0.00004  -0.96112
   D106       1.22930   0.00000   0.00006  -0.00004   0.00002   1.22932
   D107      -2.99447  -0.00000  -0.00002  -0.00005  -0.00007  -2.99454
   D108      -2.97901  -0.00000  -0.00012   0.00002  -0.00010  -2.97911
   D109      -0.78863  -0.00000  -0.00000  -0.00004  -0.00005  -0.78868
   D110       1.27079  -0.00000  -0.00009  -0.00005  -0.00014   1.27065
   D111      -1.02624   0.00000  -0.00117   0.00060  -0.00058  -1.02682
   D112      -3.10833   0.00000  -0.00127   0.00061  -0.00067  -3.10900
   D113       1.07735   0.00000  -0.00111   0.00057  -0.00054   1.07680
   D114       1.11665   0.00000  -0.00087   0.00046  -0.00041   1.11624
   D115      -0.96544  -0.00000  -0.00097   0.00047  -0.00050  -0.96594
   D116      -3.06295  -0.00000  -0.00081   0.00044  -0.00038  -3.06332
   D117      -3.13693   0.00000  -0.00105   0.00054  -0.00051  -3.13744
   D118       1.06417   0.00000  -0.00115   0.00055  -0.00060   1.06357
   D119      -1.03334   0.00000  -0.00099   0.00051  -0.00048  -1.03382
   D120       3.06714   0.00001  -0.00039   0.00028  -0.00011   3.06703
   D121      -1.13276   0.00000  -0.00051   0.00032  -0.00019  -1.13295
   D122       0.99539   0.00001  -0.00042   0.00027  -0.00014   0.99524
   D123      -1.11119   0.00000  -0.00036   0.00025  -0.00011  -1.11130
   D124       0.97209  -0.00000  -0.00048   0.00029  -0.00019   0.97190
   D125       3.10024   0.00000  -0.00039   0.00024  -0.00015   3.10009
   D126       0.85728   0.00000  -0.00025   0.00012  -0.00013   0.85715
   D127       2.94056  -0.00000  -0.00036   0.00016  -0.00020   2.94035
   D128      -1.21448   0.00000  -0.00027   0.00011  -0.00016  -1.21464
   D129      -0.89756  -0.00001   0.00030  -0.00032  -0.00003  -0.89759
   D130      -3.06792  -0.00001   0.00038  -0.00037   0.00002  -3.06790
   D131       1.20084   0.00000   0.00036  -0.00024   0.00012   1.20096
   D132      -3.05129  -0.00000   0.00014  -0.00021  -0.00007  -3.05137
   D133       1.06154  -0.00001   0.00023  -0.00026  -0.00003   1.06151
   D134      -0.95289   0.00000   0.00020  -0.00013   0.00007  -0.95282
   D135       1.25042  -0.00000   0.00009  -0.00013  -0.00004   1.25038
   D136      -0.91993  -0.00000   0.00018  -0.00018  -0.00000  -0.91993
   D137      -2.93436   0.00001   0.00015  -0.00005   0.00010  -2.93426
   D138       1.57128   0.00000   0.00023  -0.00014   0.00009   1.57137
   D139      -0.51978   0.00000   0.00021  -0.00016   0.00005  -0.51973
   D140      -2.65716   0.00001   0.00026  -0.00018   0.00008  -2.65708
   D141      -1.50872  -0.00001  -0.00016   0.00001  -0.00015  -1.50887
   D142       2.68341  -0.00001  -0.00019  -0.00000  -0.00019   2.68322
   D143       0.54603   0.00000  -0.00014  -0.00002  -0.00016   0.54587
   D144       1.17351  -0.00000   0.00004  -0.00000   0.00004   1.17354
   D145      -0.95480  -0.00000   0.00012  -0.00005   0.00008  -0.95472
   D146      -3.02336  -0.00000   0.00012  -0.00007   0.00005  -3.02331
   D147      -3.05166   0.00000   0.00007   0.00003   0.00010  -3.05156
   D148       1.10322   0.00000   0.00015  -0.00001   0.00014   1.10336
   D149      -0.96534   0.00000   0.00015  -0.00004   0.00011  -0.96523
   D150      -0.95470   0.00000   0.00005   0.00001   0.00007  -0.95464
   D151      -3.08301   0.00000   0.00013  -0.00003   0.00011  -3.08290
   D152       1.13161   0.00000   0.00013  -0.00006   0.00008   1.13169
   D153       0.83593   0.00000   0.00005   0.00000   0.00005   0.83599
   D154      -1.32138  -0.00000  -0.00001  -0.00001  -0.00002  -1.32140
   D155       2.91450   0.00000  -0.00001   0.00003   0.00002   2.91453
   D156      -1.19720   0.00000   0.00009   0.00005   0.00013  -1.19707
   D157       2.92867  -0.00000   0.00003   0.00004   0.00006   2.92874
   D158       0.88137   0.00000   0.00002   0.00008   0.00010   0.88147
   D159       2.98024  -0.00000   0.00003   0.00001   0.00005   2.98028
   D160       0.82292  -0.00000  -0.00003   0.00000  -0.00002   0.82290
   D161      -1.22438  -0.00000  -0.00003   0.00004   0.00002  -1.22436
   D162      -0.84447   0.00000   0.00001   0.00011   0.00011  -0.84435
   D163       1.13130   0.00001  -0.00000   0.00009   0.00008   1.13138
   D164      -2.92760   0.00000   0.00016  -0.00003   0.00013  -2.92747
   D165      -2.92914  -0.00000   0.00004   0.00003   0.00008  -2.92906
   D166      -0.95337   0.00000   0.00003   0.00001   0.00004  -0.95333
   D167       1.27092  -0.00000   0.00020  -0.00011   0.00009   1.27101
   D168       1.21141  -0.00000  -0.00010   0.00013   0.00003   1.21144
   D169      -3.09600   0.00000  -0.00011   0.00010  -0.00001  -3.09601
   D170      -0.87171  -0.00000   0.00005  -0.00001   0.00004  -0.87167
   D171       1.22826   0.00000  -0.00022   0.00016  -0.00006   1.22820
   D172      -0.78667  -0.00000  -0.00008   0.00000  -0.00008  -0.78675
   D173      -2.84961   0.00001  -0.00000  -0.00001  -0.00001  -2.84962
   D174      -3.01046  -0.00001  -0.00014   0.00011  -0.00003  -3.01049
   D175       1.25779  -0.00001   0.00000  -0.00005  -0.00004   1.25774
   D176      -0.80515  -0.00000   0.00008  -0.00006   0.00002  -0.80513
   D177      -0.83020  -0.00000  -0.00004   0.00009   0.00005  -0.83016
   D178      -2.84514  -0.00000   0.00010  -0.00007   0.00003  -2.84511
   D179       1.37511   0.00000   0.00018  -0.00008   0.00009   1.37520
   D180       1.60899   0.00001  -0.00015   0.00011  -0.00004   1.60896
   D181      -2.70710   0.00001  -0.00018   0.00010  -0.00008  -2.70718
   D182      -0.53725   0.00000  -0.00010   0.00004  -0.00006  -0.53731
   D183      -0.40110   0.00000   0.00003  -0.00005  -0.00002  -0.40112
   D184       1.56599   0.00000  -0.00000  -0.00006  -0.00006   1.56592
   D185      -2.54735  -0.00000   0.00008  -0.00012  -0.00004  -2.54739
   D186      -2.62444   0.00000  -0.00021   0.00013  -0.00007  -2.62451
   D187      -0.65735   0.00000  -0.00023   0.00012  -0.00011  -0.65747
   D188       1.51250  -0.00000  -0.00016   0.00006  -0.00009   1.51240
   D189      -0.38983   0.00000  -0.00027   0.00009  -0.00018  -0.39001
   D190       1.68259   0.00000  -0.00024   0.00007  -0.00017   1.68242
   D191      -2.51100  -0.00000  -0.00005  -0.00008  -0.00013  -2.51113
   D192      -2.39712   0.00000  -0.00021   0.00001  -0.00020  -2.39732
   D193      -0.32471   0.00000  -0.00018  -0.00000  -0.00018  -0.32489
   D194       1.76489  -0.00000   0.00001  -0.00016  -0.00014   1.76475
   D195       2.00404  -0.00000  -0.00027   0.00003  -0.00025   2.00379
   D196      -2.20673  -0.00000  -0.00024   0.00001  -0.00023  -2.20697
   D197      -0.11714  -0.00001  -0.00005  -0.00014  -0.00019  -0.11733
   D198       2.99099   0.00001   0.00003   0.00005   0.00009   2.99107
   D199       0.91158   0.00000   0.00017  -0.00005   0.00012   0.91169
   D200      -1.24138  -0.00000   0.00002  -0.00003  -0.00001  -1.24139
   D201      -1.30592   0.00000   0.00009  -0.00000   0.00009  -1.30584
   D202       2.89785  -0.00000   0.00023  -0.00011   0.00012   2.89797
   D203       0.74489  -0.00001   0.00007  -0.00008  -0.00001   0.74488
   D204       0.63038   0.00000  -0.00008   0.00019   0.00012   0.63049
   D205      -1.44903   0.00000   0.00006   0.00009   0.00015  -1.44888
   D206       2.68120  -0.00000  -0.00009   0.00011   0.00002   2.68122
   D207      -0.96238  -0.00000  -0.00005  -0.00001  -0.00006  -0.96243
   D208       1.18722  -0.00000  -0.00010   0.00003  -0.00006   1.18716
   D209      -3.07613  -0.00000  -0.00008   0.00001  -0.00007  -3.07621
   D210       1.08964  -0.00000   0.00002  -0.00002   0.00000   1.08964
   D211      -3.04395   0.00000  -0.00003   0.00003  -0.00000  -3.04395
   D212      -1.02412   0.00000  -0.00001  -0.00000  -0.00001  -1.02413
   D213      -3.03313  -0.00000  -0.00016   0.00009  -0.00007  -3.03320
   D214      -0.88353  -0.00000  -0.00021   0.00014  -0.00007  -0.88360
   D215       1.13630  -0.00000  -0.00019   0.00011  -0.00008   1.13621
   D216       1.03635  -0.00000  -0.00007   0.00004  -0.00003   1.03632
   D217      -1.08341   0.00000  -0.00019   0.00017  -0.00002  -1.08343
   D218      -3.13734  -0.00000  -0.00023   0.00012  -0.00011  -3.13745
   D219      -1.00734  -0.00000  -0.00007   0.00002  -0.00005  -1.00739
   D220      -3.12710   0.00000  -0.00019   0.00015  -0.00004  -3.12714
   D221       1.10215  -0.00000  -0.00024   0.00011  -0.00013   1.10202
   D222      -3.13236  -0.00001   0.00005  -0.00006  -0.00001  -3.13237
   D223       1.03106  -0.00000  -0.00007   0.00007   0.00000   1.03106
   D224      -1.02287  -0.00001  -0.00012   0.00003  -0.00009  -1.02296
   D225      -1.11362   0.00000   0.00001   0.00003   0.00004  -1.11358
   D226       1.05021   0.00000  -0.00006   0.00010   0.00004   1.05025
   D227       3.09243  -0.00000   0.00018  -0.00014   0.00005   3.09248
   D228       0.92470   0.00000   0.00002   0.00000   0.00002   0.92472
   D229       3.08853   0.00000  -0.00004   0.00007   0.00002   3.08855
   D230      -1.15243  -0.00000   0.00020  -0.00017   0.00003  -1.15240
   D231       3.07669   0.00000  -0.00008   0.00008   0.00001   3.07670
   D232      -1.04266   0.00000  -0.00014   0.00015   0.00001  -1.04266
   D233       0.99956  -0.00000   0.00010  -0.00009   0.00001   0.99958
   D234       2.36474  -0.00001  -0.00004  -0.00013  -0.00017   2.36457
   D235      -1.81295  -0.00001   0.00005  -0.00025  -0.00020  -1.81315
   D236       0.25276  -0.00001   0.00010  -0.00024  -0.00015   0.25261
   D237       0.11879   0.00000  -0.00018   0.00008  -0.00011   0.11868
   D238       2.22428  -0.00000  -0.00009  -0.00004  -0.00013   2.22415
   D239      -1.99319   0.00000  -0.00005  -0.00003  -0.00008  -1.99327
   D240      -1.87127   0.00000  -0.00023   0.00011  -0.00011  -1.87138
   D241       0.23423  -0.00000  -0.00013  -0.00001  -0.00014   0.23409
   D242       2.29994  -0.00000  -0.00009   0.00000  -0.00009   2.29985
   D243      -0.45263   0.00000   0.00016   0.00002   0.00018  -0.45245
   D244      -2.52689   0.00001   0.00012   0.00008   0.00020  -2.52669
   D245       1.62613   0.00000   0.00008   0.00011   0.00019   1.62632
   D246      -2.59235  -0.00000   0.00026  -0.00011   0.00015  -2.59221
   D247       1.61657   0.00000   0.00021  -0.00005   0.00016   1.61674
   D248      -0.51359  -0.00000   0.00017  -0.00002   0.00016  -0.51344
   D249       1.62752  -0.00000   0.00043  -0.00017   0.00025   1.62777
   D250      -0.44674  -0.00000   0.00038  -0.00011   0.00027  -0.44647
   D251      -2.57691  -0.00000   0.00034  -0.00008   0.00026  -2.57665
   D252      -1.75585   0.00000   0.00035   0.00008   0.00043  -1.75543
   D253       0.33207   0.00000   0.00028   0.00009   0.00037   0.33244
   D254       2.44830   0.00000   0.00051   0.00002   0.00053   2.44883
   D255       2.56008  -0.00000   0.00034   0.00005   0.00039   2.56047
   D256      -1.63518   0.00000   0.00027   0.00006   0.00033  -1.63485
   D257       0.48105  -0.00000   0.00050  -0.00000   0.00050   0.48154
   D258       0.39739  -0.00000   0.00044   0.00002   0.00045   0.39784
   D259       2.48532   0.00000   0.00037   0.00003   0.00039   2.48571
   D260      -1.68164   0.00000   0.00059  -0.00004   0.00056  -1.68109
         Item               Value     Threshold  Converged?
 Maximum Force            0.000117     0.000450     YES
 RMS     Force            0.000011     0.000300     YES
 Maximum Displacement     0.006300     0.001800     NO 
 RMS     Displacement     0.000689     0.001200     YES
 Predicted change in Energy=-2.194543D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C25H39NO9
 Framework group  C1[X(C25H39NO9)]
 Deg. of freedom   216
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -0.332427   -2.501651    1.472438
      2          1           0       -0.970580   -3.090765    1.029909
      3          8           0        5.269669   -1.118401   -0.824141
      4          1           0        5.367669   -0.927699    0.126670
      5          8           0        2.181150    0.648532    1.611403
      6          8           0        0.788738    3.391171   -0.167127
      7          8           0       -1.758485   -2.582342   -0.740509
      8          1           0       -0.989791   -2.749953   -1.315981
      9          8           0        0.897172   -2.522318   -1.207860
     10          8           0       -4.650149    0.297975    1.194305
     11          8           0       -3.869717   -0.492444   -1.904095
     12          8           0        4.189751   -0.223370    1.554091
     13          7           0       -0.067588   -0.189775    1.517602
     14          6           0       -2.806136   -1.060719    0.688564
     15          1           0       -3.615675   -1.581660    0.163987
     16          1           0       -2.691619   -1.545605    1.668653
     17          6           0        0.784617    1.012961   -0.412466
     18          6           0       -0.437401   -0.238507    2.927744
     19          1           0       -1.346785   -0.844650    3.027558
     20          1           0       -0.713733    0.790575    3.220109
     21          6           0       -2.807458    0.372529   -1.648637
     22          1           0       -2.674054    1.039488   -2.527796
     23          6           0        3.184342    0.088815    0.950156
     24          6           0        2.963032    2.457544   -0.658840
     25          1           0        3.199142    2.611829    0.406665
     26          1           0        3.331146    3.347651   -1.195224
     27          6           0       -0.244688   -1.359134    0.661762
     28          6           0       -1.558361   -1.282714   -0.180765
     29          6           0       -0.650782    1.059180   -1.011024
     30          1           0       -0.491276    1.473968   -2.019096
     31          6           0        0.783216    0.847013    1.107280
     32          1           0        0.518125    1.777411    1.622920
     33          6           0        3.059321   -0.067051   -0.565229
     34          6           0        1.029424   -1.519167   -0.220308
     35          1           0        1.769698   -1.866445    0.521491
     36          6           0       -1.688172    1.985507   -0.310484
     37          1           0       -1.427878    2.205183    0.733345
     38          1           0       -1.740779    2.954715   -0.827433
     39          6           0        3.638886    1.211096   -1.199680
     40          1           0        4.723925    1.239168   -1.022874
     41          1           0        3.491332    1.138556   -2.293042
     42          6           0       -3.027784    1.238615   -0.404442
     43          1           0       -3.875478    1.926777   -0.541047
     44          6           0        1.562123   -0.229658   -0.901471
     45          1           0        1.448541   -0.348139   -1.991080
     46          6           0       -3.281660    0.378465    0.858809
     47          1           0       -2.748496    0.852499    1.705991
     48          6           0        3.895938   -1.275262   -1.041893
     49          1           0        3.536204   -2.201981   -0.558779
     50          1           0        3.744063   -1.390705   -2.128376
     51          6           0        1.454316    2.353218   -0.843012
     52          1           0        1.261987    2.439878   -1.931569
     53          6           0       -1.428750   -0.244555   -1.312032
     54          1           0       -0.976260   -0.751205   -2.178511
     55          6           0       -3.737908   -1.244868   -3.077076
     56          1           0       -4.693719   -1.765805   -3.242879
     57          1           0       -2.933863   -1.999064   -2.990421
     58          1           0       -3.529818   -0.595428   -3.952405
     59          6           0        1.257385   -3.840033   -0.849426
     60          1           0        1.390077   -4.399436   -1.787599
     61          1           0        0.482488   -4.335257   -0.239361
     62          1           0        2.206775   -3.853716   -0.284960
     63          6           0       -5.148997    1.412118    1.872806
     64          1           0       -6.209291    1.215996    2.097158
     65          1           0       -5.087706    2.341534    1.270836
     66          1           0       -4.608344    1.584623    2.826685
     67          6           0        0.718260    4.610769   -0.848283
     68          1           0        0.194507    4.500321   -1.819590
     69          1           0        1.718166    5.048103   -1.035694
     70          1           0        0.146299    5.306351   -0.215293
     71          6           0        0.630665   -0.774999    3.880160
     72          1           0        0.916083   -1.799812    3.594063
     73          1           0        0.232496   -0.798204    4.909947
     74          1           0        1.533354   -0.144866    3.868503
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.1879526           0.1082850           0.0972867
 Standard basis: def2SVPP (5D, 7F)
 There are   603 symmetry adapted cartesian basis functions of A   symmetry.
 There are   568 symmetry adapted basis functions of A   symmetry.
   568 basis functions,  1031 primitive gaussians,   603 cartesian basis functions
   134 alpha electrons      134 beta electrons
       nuclear repulsion energy      4769.1143917174 Hartrees.
 NAtoms=   74 NActive=   74 NUniq=   74 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Nuclear repulsion after empirical dispersion term =     4769.0174909193 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : C-PCM.
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : On-the-fly selection.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   74.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Chloroform, Eps=   4.711300 Eps(inf)=   2.090627
 ------------------------------------------------------------------------------
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   41616 NPrTT=  166748 LenC2=   38214 LenP2D=  100307.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   568 RedAO= T EigKep=  3.05D-04  NBF=   568
 NBsUse=   568 1.00D-06 EigRej= -1.00D+00 NBFU=   568
 Initial guess from the checkpoint file:  "checkpoint.chk"
 B after Tr=    -0.000000   -0.000000    0.000000
         Rot=    1.000000   -0.000076   -0.000006   -0.000022 Ang=  -0.01 deg.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Inv3:  Mode=1 IEnd=    42232512.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.88D-15 for   3746.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.55D-15 for   3739    303.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.55D-15 for   3739.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.55D-15 for   2974   1125.
 Error on total polarization charges =  0.00895
 SCF Done:  E(RwB97XD) =  -1706.07876745     A.U. after    7 cycles
            NFock=  7  Conv=0.35D-08     -V/T= 2.0094
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   41616 NPrTT=  166748 LenC2=   38214 LenP2D=  100307.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8           0.000013065    0.000022438   -0.000035821
      2        1          -0.000012989   -0.000010212    0.000049303
      3        8          -0.000029550    0.000044462    0.000073745
      4        1           0.000004610   -0.000044793   -0.000055038
      5        8           0.000045383    0.000019218    0.000019971
      6        8           0.000003860    0.000029795    0.000020111
      7        8          -0.000071372   -0.000077434   -0.000033124
      8        1           0.000058235    0.000068706    0.000015289
      9        8           0.000007984   -0.000040462   -0.000007507
     10        8          -0.000002151    0.000010804   -0.000021511
     11        8           0.000016591    0.000007372    0.000005817
     12        8           0.000004780   -0.000006336   -0.000010272
     13        7          -0.000030957   -0.000005753   -0.000006789
     14        6           0.000017399    0.000004186    0.000028900
     15        1          -0.000001667   -0.000010580   -0.000008713
     16        1          -0.000003457    0.000015719    0.000006940
     17        6           0.000006369    0.000003303    0.000010420
     18        6           0.000016691   -0.000007373   -0.000006715
     19        1           0.000001002    0.000012693   -0.000012331
     20        1          -0.000000790   -0.000005354    0.000004198
     21        6          -0.000008910    0.000000257    0.000029800
     22        1          -0.000001154   -0.000001472   -0.000000314
     23        6          -0.000033984   -0.000004375   -0.000020775
     24        6           0.000003369    0.000008065    0.000010098
     25        1          -0.000002056    0.000007175   -0.000001477
     26        1           0.000000351   -0.000010507    0.000002146
     27        6           0.000025269    0.000007693    0.000009953
     28        6           0.000000931   -0.000011837   -0.000005759
     29        6           0.000003415   -0.000018932   -0.000014757
     30        1          -0.000007373    0.000005200   -0.000001445
     31        6          -0.000008333    0.000009360   -0.000017886
     32        1          -0.000011928   -0.000009950   -0.000000158
     33        6           0.000003293   -0.000003629   -0.000001043
     34        6          -0.000004645    0.000032458    0.000015019
     35        1           0.000002631    0.000000838    0.000005008
     36        6          -0.000011106    0.000030492    0.000022994
     37        1          -0.000007195    0.000001265    0.000004902
     38        1           0.000010153   -0.000016602   -0.000002180
     39        6          -0.000005814    0.000002428   -0.000005406
     40        1          -0.000004408   -0.000001423    0.000005520
     41        1           0.000002583    0.000001075   -0.000002522
     42        6           0.000010175   -0.000012452   -0.000020105
     43        1           0.000000543    0.000001759   -0.000004758
     44        6           0.000005664   -0.000014065   -0.000006716
     45        1          -0.000000338   -0.000006020   -0.000005519
     46        6          -0.000025450   -0.000010182    0.000016812
     47        1          -0.000005923    0.000001189   -0.000015195
     48        6           0.000017500   -0.000001431   -0.000009643
     49        1          -0.000000032    0.000002940    0.000000044
     50        1           0.000008828    0.000005257   -0.000000876
     51        6          -0.000012987   -0.000017610   -0.000020401
     52        1           0.000001081    0.000007477    0.000004948
     53        6           0.000004953    0.000002305   -0.000005384
     54        1           0.000006327    0.000002206    0.000006912
     55        6          -0.000001402   -0.000002779   -0.000020342
     56        1           0.000006689    0.000005952   -0.000000155
     57        1          -0.000012241   -0.000000600    0.000004599
     58        1           0.000010819   -0.000018885    0.000006971
     59        6           0.000006846    0.000028052   -0.000016537
     60        1           0.000010098   -0.000009085   -0.000011178
     61        1           0.000000409    0.000006644    0.000008742
     62        1          -0.000016250   -0.000017794    0.000007903
     63        6           0.000011528    0.000006656    0.000009168
     64        1           0.000004487    0.000008065   -0.000005931
     65        1           0.000006523   -0.000020391    0.000004143
     66        1          -0.000014566    0.000007016    0.000012331
     67        6           0.000012911   -0.000006477    0.000001671
     68        1           0.000004860   -0.000001362   -0.000007545
     69        1          -0.000015001   -0.000010213    0.000006057
     70        1          -0.000000512    0.000007145    0.000008626
     71        6          -0.000004149    0.000000678   -0.000008258
     72        1          -0.000005286   -0.000005636   -0.000004352
     73        1           0.000001485    0.000008977   -0.000007554
     74        1          -0.000005712   -0.000005314    0.000002931
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000077434 RMS     0.000017469

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000091097 RMS     0.000008654
 Search for a local minimum.
 Step number  18 out of a maximum of  444
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    6    7    8    9   10
                                                     11   12   13   14   15
                                                     16   17   18
 DE= -3.02D-07 DEPred=-2.19D-07 R= 1.38D+00
 Trust test= 1.38D+00 RLast= 6.96D-03 DXMaxT set to 1.11D+00
 ITU=  0  0  1  1  1  1  0  1  0  1  1  0  1  1  0  0  1  0
     Eigenvalues ---    0.00179   0.00345   0.00432   0.00520   0.00594
     Eigenvalues ---    0.00652   0.00679   0.00742   0.00830   0.00902
     Eigenvalues ---    0.01126   0.01215   0.01257   0.01310   0.01337
     Eigenvalues ---    0.01381   0.01414   0.01421   0.01441   0.01500
     Eigenvalues ---    0.01567   0.01646   0.01899   0.02009   0.02291
     Eigenvalues ---    0.02318   0.02448   0.02711   0.03064   0.03145
     Eigenvalues ---    0.03241   0.03345   0.03759   0.03784   0.03989
     Eigenvalues ---    0.04023   0.04097   0.04120   0.04279   0.04384
     Eigenvalues ---    0.04485   0.04587   0.04640   0.04732   0.04780
     Eigenvalues ---    0.04851   0.04885   0.04999   0.05064   0.05266
     Eigenvalues ---    0.05323   0.05357   0.05389   0.05421   0.05549
     Eigenvalues ---    0.05567   0.05599   0.05658   0.05756   0.05790
     Eigenvalues ---    0.05834   0.05893   0.06092   0.06300   0.06535
     Eigenvalues ---    0.06929   0.07048   0.07116   0.07122   0.07325
     Eigenvalues ---    0.07406   0.07523   0.07828   0.07856   0.07989
     Eigenvalues ---    0.08120   0.08372   0.08623   0.08788   0.09000
     Eigenvalues ---    0.09110   0.09518   0.09825   0.09921   0.09951
     Eigenvalues ---    0.09988   0.10094   0.10141   0.10266   0.10421
     Eigenvalues ---    0.10435   0.10461   0.10491   0.10503   0.10826
     Eigenvalues ---    0.11221   0.11361   0.11788   0.11811   0.12178
     Eigenvalues ---    0.13080   0.13235   0.14209   0.14370   0.14878
     Eigenvalues ---    0.15130   0.15470   0.15931   0.15984   0.15994
     Eigenvalues ---    0.15998   0.16000   0.16000   0.16000   0.16001
     Eigenvalues ---    0.16003   0.16010   0.16012   0.16047   0.16101
     Eigenvalues ---    0.16226   0.16376   0.16574   0.17055   0.17628
     Eigenvalues ---    0.18039   0.18980   0.19272   0.19278   0.21301
     Eigenvalues ---    0.22023   0.22277   0.22541   0.23823   0.24077
     Eigenvalues ---    0.24212   0.24937   0.25068   0.25137   0.25262
     Eigenvalues ---    0.25633   0.25752   0.25808   0.25880   0.26285
     Eigenvalues ---    0.26542   0.26699   0.27096   0.27327   0.27809
     Eigenvalues ---    0.28083   0.28188   0.28341   0.28767   0.29467
     Eigenvalues ---    0.29796   0.29937   0.30741   0.31716   0.32344
     Eigenvalues ---    0.34276   0.35036   0.36503   0.39417   0.39531
     Eigenvalues ---    0.40172   0.40668   0.40995   0.41809   0.42015
     Eigenvalues ---    0.42267   0.42575   0.42754   0.43470   0.45035
     Eigenvalues ---    0.45617   0.51055   0.51305   0.51377   0.51380
     Eigenvalues ---    0.51382   0.51390   0.51401   0.51488   0.51847
     Eigenvalues ---    0.53175   0.53338   0.53351   0.53374   0.53376
     Eigenvalues ---    0.53382   0.53388   0.53396   0.53416   0.53504
     Eigenvalues ---    0.53656   0.54001   0.54275   0.55121   0.55412
     Eigenvalues ---    0.55433   0.55443   0.55456   0.55480   0.55484
     Eigenvalues ---    0.55503   0.55512   0.55525   0.55547   0.55563
     Eigenvalues ---    0.55611   0.55912   0.71687   0.96868   1.00762
     Eigenvalues ---    1.00972
 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:    18   17   16   15   14   13   12   11   10    9
 RFO step:  Lambda=-3.60617856D-07.
 DidBck=F Rises=F RFO-DIIS coefs:    1.69197   -0.44344   -0.44134    0.46591   -0.24666
                  RFO-DIIS coefs:   -0.12150    0.07174    0.02720    0.00555   -0.00942
 Iteration  1 RMS(Cart)=  0.00063376 RMS(Int)=  0.00000093
 Iteration  2 RMS(Cart)=  0.00000097 RMS(Int)=  0.00000005
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.84200  -0.00005   0.00003  -0.00007  -0.00004   1.84196
    R2        2.65252   0.00001  -0.00005   0.00004  -0.00001   2.65250
    R3        1.84189  -0.00007   0.00001  -0.00007  -0.00007   1.84183
    R4        2.64505   0.00003  -0.00007   0.00008   0.00001   2.64506
    R5        2.50481   0.00003  -0.00004   0.00003  -0.00001   2.50481
    R6        2.83317  -0.00002   0.00007  -0.00009  -0.00001   2.83316
    R7        2.65717   0.00002   0.00002  -0.00000   0.00002   2.65719
    R8        2.64316   0.00002   0.00003  -0.00001   0.00003   2.64318
    R9        1.84202  -0.00009   0.00000  -0.00009  -0.00009   1.84194
   R10        2.70065   0.00002  -0.00004   0.00005   0.00001   2.70067
   R11        2.67185   0.00001  -0.00007   0.00004  -0.00002   2.67183
   R12        2.66887   0.00001  -0.00005   0.00003  -0.00001   2.66885
   R13        2.66699   0.00001   0.00006  -0.00000   0.00006   2.66705
   R14        2.63922   0.00002   0.00003  -0.00000   0.00002   2.63924
   R15        2.63333   0.00001   0.00002   0.00001   0.00002   2.63335
   R16        2.64521   0.00002  -0.00002   0.00002  -0.00000   2.64521
   R17        2.29354  -0.00001  -0.00002  -0.00000  -0.00002   2.29352
   R18        2.75643  -0.00002   0.00008  -0.00008  -0.00001   2.75643
   R19        2.75876  -0.00003   0.00004  -0.00012  -0.00008   2.75868
   R20        2.65044  -0.00000   0.00002  -0.00003  -0.00002   2.65043
   R21        2.07174   0.00000   0.00004  -0.00000   0.00003   2.07177
   R22        2.07767   0.00002  -0.00005   0.00003  -0.00002   2.07765
   R23        2.90426   0.00001  -0.00000  -0.00000  -0.00000   2.90425
   R24        2.88229  -0.00002   0.00006  -0.00006  -0.00001   2.88228
   R25        2.94020  -0.00001  -0.00004   0.00003  -0.00001   2.94019
   R26        2.88897   0.00000   0.00001  -0.00002  -0.00001   2.88897
   R27        2.92007  -0.00000  -0.00003   0.00002  -0.00001   2.92006
   R28        2.94589   0.00000  -0.00005   0.00003  -0.00002   2.94587
   R29        2.07384   0.00002   0.00004   0.00001   0.00005   2.07390
   R30        2.08799   0.00000   0.00000   0.00001   0.00001   2.08801
   R31        2.88806   0.00000   0.00005  -0.00002   0.00003   2.88809
   R32        2.10053   0.00000   0.00001   0.00000   0.00002   2.10055
   R33        2.89484  -0.00001   0.00000  -0.00002  -0.00001   2.89483
   R34        2.92446  -0.00000   0.00005  -0.00002   0.00003   2.92448
   R35        2.88845  -0.00001   0.00004  -0.00006  -0.00002   2.88843
   R36        2.08286   0.00000   0.00002   0.00001   0.00002   2.08288
   R37        2.08342   0.00001   0.00004   0.00001   0.00005   2.08347
   R38        2.86773   0.00001   0.00004  -0.00003   0.00001   2.86774
   R39        2.87898   0.00000   0.00008  -0.00003   0.00005   2.87903
   R40        2.95271  -0.00001  -0.00004   0.00004  -0.00000   2.95271
   R41        2.94398  -0.00000   0.00001   0.00006   0.00008   2.94406
   R42        2.91186   0.00000  -0.00011   0.00007  -0.00004   2.91181
   R43        2.08187  -0.00001   0.00004  -0.00001   0.00003   2.08190
   R44        2.94277   0.00000  -0.00002   0.00004   0.00002   2.94279
   R45        2.92485  -0.00000   0.00006   0.00000   0.00006   2.92491
   R46        2.07164  -0.00001  -0.00000  -0.00001  -0.00001   2.07163
   R47        2.91047  -0.00000   0.00005  -0.00003   0.00003   2.91050
   R48        2.91600   0.00000  -0.00007   0.00005  -0.00002   2.91598
   R49        2.91956  -0.00001   0.00000  -0.00004  -0.00004   2.91952
   R50        2.08631   0.00000   0.00002  -0.00000   0.00002   2.08633
   R51        2.93400   0.00000   0.00000   0.00007   0.00007   2.93407
   R52        2.07491   0.00001   0.00005  -0.00000   0.00005   2.07496
   R53        2.07816   0.00002  -0.00003   0.00003   0.00000   2.07816
   R54        2.90381   0.00000   0.00006  -0.00001   0.00004   2.90386
   R55        2.07815   0.00001  -0.00000   0.00001   0.00000   2.07815
   R56        2.08939   0.00000   0.00002   0.00000   0.00002   2.08941
   R57        2.07940  -0.00000   0.00001  -0.00000   0.00001   2.07940
   R58        2.92762   0.00000  -0.00006   0.00005  -0.00001   2.92762
   R59        2.08229   0.00001   0.00001   0.00001   0.00002   2.08231
   R60        2.09298  -0.00001   0.00008  -0.00002   0.00005   2.09304
   R61        2.08865   0.00000   0.00000  -0.00000  -0.00000   2.08865
   R62        2.08456  -0.00000   0.00001  -0.00000   0.00001   2.08458
   R63        2.09535  -0.00001   0.00004  -0.00001   0.00003   2.09537
   R64        2.08061  -0.00001  -0.00001  -0.00001  -0.00002   2.08059
   R65        2.08079   0.00001   0.00001   0.00001   0.00001   2.08081
   R66        2.08967   0.00001   0.00004   0.00001   0.00005   2.08972
   R67        2.09689   0.00002   0.00004   0.00002   0.00005   2.09695
   R68        2.07931   0.00001   0.00001   0.00001   0.00001   2.07932
   R69        2.08547   0.00001   0.00002  -0.00000   0.00001   2.08548
   R70        2.08740   0.00002   0.00002   0.00002   0.00004   2.08744
   R71        2.08129   0.00001   0.00002   0.00001   0.00002   2.08132
   R72        2.09575   0.00002   0.00004   0.00002   0.00006   2.09582
   R73        2.09747   0.00002   0.00004   0.00002   0.00006   2.09753
   R74        2.09577   0.00001   0.00002   0.00001   0.00003   2.09580
   R75        2.09257   0.00002   0.00006   0.00001   0.00007   2.09264
   R76        2.08012   0.00001   0.00002   0.00000   0.00002   2.08014
   R77        2.08175   0.00000  -0.00003   0.00001  -0.00001   2.08174
   R78        2.08687   0.00000   0.00002   0.00000   0.00002   2.08689
   R79        2.08046   0.00001  -0.00000   0.00001   0.00001   2.08047
    A1        1.84487   0.00000  -0.00003  -0.00000  -0.00003   1.84484
    A2        1.84665   0.00002  -0.00016   0.00018   0.00003   1.84667
    A3        2.20664  -0.00001  -0.00002  -0.00003  -0.00006   2.20658
    A4        2.01907  -0.00002   0.00009  -0.00007   0.00001   2.01909
    A5        1.85165   0.00002  -0.00020   0.00014  -0.00006   1.85158
    A6        2.04976  -0.00001  -0.00017   0.00011  -0.00007   2.04969
    A7        2.00021  -0.00001  -0.00001  -0.00004  -0.00005   2.00016
    A8        1.99928  -0.00001  -0.00004  -0.00001  -0.00005   1.99923
    A9        2.10509  -0.00003   0.00023  -0.00017   0.00006   2.10515
   A10        2.05028   0.00002  -0.00010   0.00006  -0.00004   2.05024
   A11        2.08770   0.00001  -0.00004   0.00006   0.00002   2.08773
   A12        1.86909   0.00000  -0.00004   0.00004  -0.00000   1.86909
   A13        1.83405  -0.00001   0.00012  -0.00009   0.00003   1.83408
   A14        1.84581   0.00000  -0.00006   0.00002  -0.00005   1.84576
   A15        1.93475   0.00001  -0.00015   0.00008  -0.00007   1.93468
   A16        1.92742  -0.00000   0.00000   0.00001   0.00002   1.92744
   A17        2.04043   0.00000   0.00012  -0.00006   0.00007   2.04050
   A18        1.96580   0.00000   0.00000   0.00001   0.00001   1.96581
   A19        1.94587  -0.00000  -0.00002   0.00001  -0.00002   1.94586
   A20        1.83852   0.00000  -0.00010   0.00008  -0.00002   1.83850
   A21        1.80057  -0.00000   0.00008  -0.00004   0.00004   1.80061
   A22        1.94795   0.00000   0.00007  -0.00010  -0.00003   1.94792
   A23        1.96906   0.00000  -0.00002   0.00004   0.00002   1.96908
   A24        1.89280   0.00000   0.00005  -0.00000   0.00005   1.89286
   A25        1.86303   0.00001  -0.00011   0.00006  -0.00005   1.86298
   A26        2.02307  -0.00002   0.00015  -0.00018  -0.00003   2.02304
   A27        1.85784   0.00000  -0.00010   0.00007  -0.00003   1.85781
   A28        1.90555   0.00000   0.00011  -0.00002   0.00009   1.90565
   A29        1.91434   0.00001  -0.00012   0.00009  -0.00004   1.91431
   A30        1.89541  -0.00000   0.00012  -0.00010   0.00002   1.89543
   A31        1.97164   0.00000  -0.00014   0.00013  -0.00001   1.97163
   A32        2.06177  -0.00000  -0.00010   0.00009  -0.00002   2.06176
   A33        1.89696   0.00000   0.00003  -0.00003  -0.00000   1.89696
   A34        1.88007   0.00000   0.00004  -0.00006  -0.00002   1.88005
   A35        1.74865   0.00000   0.00006  -0.00004   0.00003   1.74868
   A36        2.07984   0.00001  -0.00003   0.00007   0.00004   2.07988
   A37        2.06661   0.00000   0.00004  -0.00003   0.00001   2.06661
   A38        2.13514  -0.00001   0.00003  -0.00007  -0.00004   2.13510
   A39        1.86062   0.00000   0.00000   0.00003   0.00003   1.86065
   A40        1.94346  -0.00000  -0.00002   0.00001  -0.00001   1.94345
   A41        1.91621  -0.00000  -0.00005  -0.00001  -0.00006   1.91615
   A42        1.91882  -0.00000   0.00012  -0.00003   0.00009   1.91890
   A43        1.90405   0.00000  -0.00005   0.00001  -0.00004   1.90401
   A44        1.91954   0.00000  -0.00000  -0.00001  -0.00001   1.91953
   A45        1.89756  -0.00001   0.00018  -0.00025  -0.00007   1.89750
   A46        1.87410   0.00000  -0.00013   0.00012  -0.00001   1.87409
   A47        1.86974   0.00001  -0.00009   0.00016   0.00007   1.86981
   A48        1.95943   0.00000   0.00005  -0.00001   0.00005   1.95948
   A49        1.89125  -0.00000   0.00008  -0.00002   0.00006   1.89131
   A50        1.96852  -0.00000  -0.00010   0.00001  -0.00009   1.96843
   A51        1.81235   0.00001   0.00001   0.00003   0.00004   1.81239
   A52        1.85923  -0.00000  -0.00003   0.00005   0.00002   1.85925
   A53        1.91444   0.00000  -0.00002   0.00000  -0.00002   1.91443
   A54        1.96563  -0.00001   0.00006  -0.00006  -0.00000   1.96563
   A55        1.96736  -0.00000  -0.00004   0.00002  -0.00002   1.96734
   A56        1.93704   0.00000   0.00001  -0.00003  -0.00002   1.93702
   A57        1.80249   0.00000  -0.00002   0.00000  -0.00001   1.80248
   A58        2.04788  -0.00001   0.00001  -0.00002  -0.00001   2.04787
   A59        2.11007   0.00000  -0.00007   0.00005  -0.00003   2.11004
   A60        1.85889   0.00000  -0.00001   0.00005   0.00004   1.85892
   A61        1.78438  -0.00000   0.00011  -0.00008   0.00004   1.78442
   A62        1.82731   0.00000   0.00000  -0.00001  -0.00001   1.82730
   A63        1.94914  -0.00000  -0.00015   0.00002  -0.00013   1.94901
   A64        1.92600   0.00001  -0.00001   0.00005   0.00004   1.92604
   A65        1.75145  -0.00001   0.00014  -0.00016  -0.00001   1.75143
   A66        1.95155  -0.00000   0.00005   0.00001   0.00006   1.95161
   A67        1.92099   0.00001   0.00009   0.00005   0.00014   1.92113
   A68        1.95592  -0.00000  -0.00012   0.00002  -0.00010   1.95582
   A69        1.86816   0.00000  -0.00002   0.00000  -0.00002   1.86814
   A70        1.88193   0.00000   0.00008  -0.00002   0.00006   1.88199
   A71        1.91913  -0.00001   0.00008  -0.00013  -0.00004   1.91909
   A72        1.94207  -0.00000  -0.00001   0.00004   0.00002   1.94209
   A73        1.89455   0.00000   0.00005  -0.00006  -0.00001   1.89454
   A74        1.95603   0.00000  -0.00017   0.00016  -0.00001   1.95601
   A75        1.97344  -0.00000  -0.00009  -0.00004  -0.00013   1.97332
   A76        1.88477   0.00001  -0.00007   0.00014   0.00007   1.88485
   A77        1.89118  -0.00000   0.00018  -0.00013   0.00005   1.89124
   A78        1.77243   0.00000   0.00009  -0.00001   0.00008   1.77251
   A79        2.03051   0.00000  -0.00004   0.00002  -0.00002   2.03049
   A80        1.90284  -0.00000  -0.00010   0.00004  -0.00006   1.90278
   A81        1.97007   0.00000   0.00001   0.00003   0.00004   1.97011
   A82        1.92267  -0.00000   0.00006  -0.00005   0.00001   1.92268
   A83        1.83809  -0.00001   0.00005  -0.00004   0.00001   1.83810
   A84        1.85657   0.00000  -0.00000   0.00002   0.00002   1.85659
   A85        1.94126   0.00001  -0.00012   0.00007  -0.00005   1.94121
   A86        1.93685  -0.00000   0.00001  -0.00004  -0.00003   1.93681
   A87        1.94683  -0.00000   0.00000  -0.00000  -0.00000   1.94682
   A88        1.94030  -0.00000   0.00001  -0.00003  -0.00002   1.94028
   A89        1.92504   0.00000  -0.00000   0.00002   0.00002   1.92506
   A90        1.90312   0.00000  -0.00004   0.00002  -0.00002   1.90310
   A91        1.87831  -0.00000   0.00001  -0.00002  -0.00000   1.87831
   A92        1.86746   0.00000   0.00003   0.00001   0.00003   1.86750
   A93        1.77122   0.00000   0.00008  -0.00008  -0.00000   1.77122
   A94        1.94287  -0.00000   0.00002  -0.00003  -0.00001   1.94286
   A95        1.95189   0.00000  -0.00016   0.00015  -0.00000   1.95189
   A96        1.95542   0.00000  -0.00007   0.00004  -0.00003   1.95540
   A97        1.94214  -0.00001   0.00004  -0.00007  -0.00002   1.94212
   A98        1.89886   0.00000   0.00008  -0.00002   0.00005   1.89891
   A99        1.91187   0.00000  -0.00003  -0.00002  -0.00005   1.91183
   A100       1.93523  -0.00000   0.00002  -0.00002  -0.00001   1.93522
   A101       1.92573   0.00000  -0.00005   0.00001  -0.00004   1.92570
   A102       1.90162  -0.00000  -0.00001   0.00005   0.00004   1.90166
   A103       1.90373   0.00000   0.00002  -0.00002  -0.00000   1.90372
   A104       1.88510   0.00000   0.00006   0.00000   0.00006   1.88516
   A105       1.84942  -0.00000   0.00001   0.00001   0.00002   1.84944
   A106       1.96536  -0.00000  -0.00004  -0.00000  -0.00004   1.96531
   A107       1.88531   0.00000  -0.00004   0.00001  -0.00004   1.88527
   A108       1.96252   0.00000  -0.00013   0.00009  -0.00004   1.96248
   A109       1.91681  -0.00001   0.00019  -0.00010   0.00009   1.91690
   A110       1.88304   0.00000   0.00003  -0.00002   0.00001   1.88305
   A111       1.97777  -0.00000   0.00007  -0.00003   0.00003   1.97780
   A112       1.92346  -0.00000   0.00001  -0.00003  -0.00002   1.92344
   A113       1.87557   0.00001  -0.00014   0.00013  -0.00001   1.87557
   A114       1.92260  -0.00000  -0.00001  -0.00002  -0.00003   1.92257
   A115       1.88722  -0.00001   0.00003  -0.00004  -0.00001   1.88721
   A116       1.87335   0.00000   0.00004  -0.00001   0.00003   1.87338
   A117       1.87395   0.00001   0.00003   0.00000   0.00003   1.87398
   A118       1.93917  -0.00001   0.00004  -0.00007  -0.00004   1.93913
   A119       1.90932  -0.00000   0.00000   0.00001   0.00002   1.90934
   A120       2.03859  -0.00000   0.00000  -0.00002  -0.00002   2.03857
   A121       1.83778  -0.00000  -0.00001   0.00005   0.00004   1.83781
   A122       1.85991   0.00000  -0.00006   0.00004  -0.00002   1.85989
   A123       1.93200   0.00000  -0.00020   0.00017  -0.00003   1.93197
   A124       1.72564  -0.00000   0.00010  -0.00009   0.00000   1.72564
   A125       1.95892   0.00000  -0.00007  -0.00002  -0.00009   1.95883
   A126       2.05671  -0.00000   0.00002   0.00002   0.00004   2.05675
   A127       1.87791   0.00000   0.00016  -0.00004   0.00012   1.87804
   A128       1.91144  -0.00000  -0.00004  -0.00003  -0.00006   1.91138
   A129       1.87418  -0.00000  -0.00006  -0.00000  -0.00006   1.87412
   A130       1.94917  -0.00001   0.00010  -0.00005   0.00005   1.94923
   A131       1.94345  -0.00001   0.00002  -0.00002  -0.00000   1.94345
   A132       1.89684   0.00001  -0.00009   0.00004  -0.00005   1.89679
   A133       1.89747   0.00001   0.00004   0.00001   0.00005   1.89753
   A134       1.90143   0.00001  -0.00003   0.00002  -0.00000   1.90142
   A135       1.86368  -0.00001  -0.00002  -0.00006  -0.00009   1.86359
   A136       1.96048   0.00000  -0.00000   0.00007   0.00007   1.96055
   A137       1.93956  -0.00001   0.00000  -0.00003  -0.00003   1.93953
   A138       1.90485   0.00001   0.00004   0.00002   0.00006   1.90491
   A139       1.90261   0.00000  -0.00008  -0.00001  -0.00009   1.90252
   A140       1.89173   0.00001   0.00006   0.00001   0.00007   1.89180
   A141       1.87630  -0.00000  -0.00003  -0.00000  -0.00003   1.87626
   A142       1.96612  -0.00001   0.00003  -0.00003  -0.00000   1.96612
   A143       1.94713  -0.00001   0.00001  -0.00001   0.00000   1.94713
   A144       1.88915   0.00001   0.00000   0.00002   0.00002   1.88917
   A145       1.89816   0.00000  -0.00002   0.00002  -0.00000   1.89816
   A146       1.88526   0.00001   0.00000   0.00001   0.00001   1.88528
   A147       1.94279  -0.00000   0.00001  -0.00000   0.00001   1.94280
   A148       1.96199  -0.00001   0.00001  -0.00003  -0.00002   1.96197
   A149       1.87249  -0.00000  -0.00005  -0.00000  -0.00005   1.87244
   A150       1.89394   0.00000   0.00001   0.00000   0.00001   1.89395
   A151       1.89777   0.00000  -0.00001   0.00002   0.00001   1.89779
   A152       1.89331   0.00000   0.00003   0.00001   0.00004   1.89335
   A153       1.92387   0.00000   0.00009  -0.00004   0.00005   1.92392
   A154       1.91402  -0.00000  -0.00002  -0.00001  -0.00002   1.91400
   A155       1.94496   0.00000  -0.00013   0.00004  -0.00009   1.94487
   A156       1.89235   0.00000   0.00005  -0.00000   0.00004   1.89240
   A157       1.89365  -0.00000   0.00006  -0.00003   0.00002   1.89367
   A158       1.89392   0.00000  -0.00003   0.00004   0.00001   1.89393
    D1        2.52303  -0.00000   0.00043  -0.00038   0.00006   2.52309
    D2        0.39916  -0.00000   0.00034  -0.00029   0.00005   0.39921
    D3       -1.71981  -0.00000   0.00058  -0.00045   0.00013  -1.71969
    D4        0.95920   0.00000  -0.00001   0.00006   0.00005   0.95926
    D5       -1.20416   0.00000  -0.00005   0.00014   0.00009  -1.20407
    D6        3.04301  -0.00000  -0.00002   0.00008   0.00006   3.04308
    D7       -2.91353   0.00000   0.00035  -0.00016   0.00019  -2.91334
    D8        0.28743   0.00000  -0.00022   0.00028   0.00006   0.28749
    D9        1.66932  -0.00000   0.00012  -0.00013  -0.00001   1.66931
   D10       -0.51282  -0.00000   0.00017  -0.00019  -0.00002  -0.51284
   D11       -2.57866   0.00000   0.00023  -0.00014   0.00009  -2.57857
   D12       -2.59130   0.00000   0.00061  -0.00031   0.00030  -2.59100
   D13        1.44317   0.00000   0.00056  -0.00023   0.00032   1.44349
   D14       -0.60550   0.00000   0.00061  -0.00025   0.00036  -0.60514
   D15        1.03518   0.00000  -0.00114   0.00027  -0.00087   1.03430
   D16       -1.09380   0.00001  -0.00116   0.00028  -0.00088  -1.09467
   D17        3.10946   0.00001  -0.00117   0.00029  -0.00088   3.10858
   D18        3.12177   0.00000   0.00055  -0.00025   0.00030   3.12207
   D19       -1.08274  -0.00000   0.00061  -0.00029   0.00032  -1.08242
   D20        1.01501   0.00000   0.00060  -0.00029   0.00031   1.01532
   D21       -1.54649  -0.00001  -0.00027  -0.00060  -0.00087  -1.54736
   D22        0.40027  -0.00001  -0.00024  -0.00055  -0.00080   0.39948
   D23        2.45906  -0.00001  -0.00030  -0.00050  -0.00080   2.45826
   D24       -2.84232  -0.00002  -0.00192  -0.00087  -0.00279  -2.84511
   D25        1.35332  -0.00002  -0.00196  -0.00090  -0.00285   1.35046
   D26       -0.76938  -0.00003  -0.00203  -0.00094  -0.00297  -0.77235
   D27        2.73772  -0.00000  -0.00008   0.00009   0.00001   2.73773
   D28       -1.39320   0.00000  -0.00026   0.00021  -0.00005  -1.39324
   D29        0.68441   0.00000  -0.00028   0.00019  -0.00008   0.68432
   D30       -3.11709  -0.00000   0.00001  -0.00003  -0.00002  -3.11711
   D31        1.08638  -0.00000   0.00001  -0.00003  -0.00002   1.08636
   D32       -1.03746   0.00000  -0.00003  -0.00001  -0.00004  -1.03750
   D33        0.97460  -0.00000   0.00001  -0.00010  -0.00009   0.97451
   D34        3.08033  -0.00000   0.00004  -0.00012  -0.00008   3.08025
   D35       -1.17148   0.00000  -0.00007   0.00000  -0.00006  -1.17155
   D36       -2.99581  -0.00000  -0.00157   0.00021  -0.00136  -2.99717
   D37        1.20951  -0.00000  -0.00149   0.00019  -0.00130   1.20821
   D38       -0.92047  -0.00000  -0.00154   0.00021  -0.00133  -0.92180
   D39       -0.64826   0.00001  -0.00009  -0.00003  -0.00012  -0.64838
   D40       -2.64374  -0.00000   0.00006  -0.00014  -0.00009  -2.64383
   D41        1.50150  -0.00000   0.00020  -0.00018   0.00002   1.50152
   D42        2.79495   0.00000  -0.00045   0.00014  -0.00031   2.79464
   D43        0.79946  -0.00000  -0.00030   0.00003  -0.00027   0.79919
   D44       -1.33848  -0.00001  -0.00015  -0.00001  -0.00017  -1.33865
   D45       -0.35296  -0.00000  -0.00019   0.00017  -0.00002  -0.35298
   D46        1.71798  -0.00000  -0.00020   0.00015  -0.00005   1.71793
   D47       -2.37950  -0.00001  -0.00023   0.00014  -0.00009  -2.37959
   D48        2.48061   0.00000   0.00016   0.00000   0.00017   2.48078
   D49       -1.73163   0.00000   0.00016  -0.00002   0.00013  -1.73150
   D50        0.45407  -0.00000   0.00013  -0.00004   0.00009   0.45416
   D51        1.24550  -0.00001   0.00027  -0.00027  -0.00000   1.24550
   D52       -2.86981  -0.00000   0.00018  -0.00019  -0.00001  -2.86982
   D53       -0.68395  -0.00000   0.00013  -0.00012   0.00001  -0.68395
   D54       -1.59760  -0.00001  -0.00013  -0.00006  -0.00019  -1.59779
   D55        0.57028   0.00000  -0.00022   0.00002  -0.00020   0.57008
   D56        2.75613   0.00000  -0.00027   0.00009  -0.00019   2.75595
   D57       -0.57809  -0.00000   0.00003   0.00003   0.00006  -0.57803
   D58       -2.58237   0.00000   0.00003  -0.00001   0.00002  -2.58236
   D59        1.49263   0.00000  -0.00001   0.00006   0.00005   1.49268
   D60        1.43540  -0.00000  -0.00002   0.00006   0.00004   1.43544
   D61       -0.56889   0.00000  -0.00002   0.00002  -0.00000  -0.56889
   D62       -2.77707   0.00000  -0.00005   0.00009   0.00004  -2.77703
   D63       -2.61808  -0.00000  -0.00005   0.00011   0.00006  -2.61802
   D64        1.66082   0.00000  -0.00005   0.00007   0.00002   1.66084
   D65       -0.54736   0.00000  -0.00008   0.00014   0.00006  -0.54731
   D66        0.70612   0.00000  -0.00028   0.00018  -0.00010   0.70602
   D67       -1.44794   0.00001  -0.00015   0.00011  -0.00004  -1.44798
   D68        2.73828   0.00000  -0.00024   0.00014  -0.00009   2.73819
   D69       -1.31026   0.00000  -0.00020   0.00012  -0.00009  -1.31035
   D70        2.81886   0.00000  -0.00008   0.00005  -0.00002   2.81884
   D71        0.72189  -0.00000  -0.00016   0.00008  -0.00007   0.72182
   D72        2.73966  -0.00000  -0.00010   0.00004  -0.00006   2.73960
   D73        0.58560  -0.00000   0.00003  -0.00002   0.00000   0.58560
   D74       -1.51137  -0.00001  -0.00006   0.00001  -0.00005  -1.51142
   D75        2.85726   0.00000  -0.00012   0.00019   0.00007   2.85733
   D76        0.81905   0.00000  -0.00010   0.00014   0.00004   0.81910
   D77       -1.44907   0.00000  -0.00003   0.00012   0.00010  -1.44897
   D78       -1.41136   0.00000  -0.00003   0.00015   0.00012  -1.41124
   D79        2.83362   0.00000  -0.00000   0.00009   0.00009   2.83371
   D80        0.56549   0.00000   0.00006   0.00008   0.00014   0.56564
   D81        0.73010   0.00000  -0.00013   0.00025   0.00012   0.73021
   D82       -1.30811   0.00000  -0.00011   0.00020   0.00009  -1.30802
   D83        2.70695   0.00000  -0.00004   0.00018   0.00014   2.70709
   D84        3.02673   0.00000  -0.00001   0.00002   0.00001   3.02674
   D85        0.84596   0.00000   0.00016  -0.00004   0.00011   0.84607
   D86       -1.32045  -0.00001   0.00010  -0.00013  -0.00004  -1.32049
   D87        0.92639   0.00000  -0.00003   0.00003   0.00000   0.92639
   D88       -1.25438   0.00000   0.00013  -0.00003   0.00010  -1.25428
   D89        2.86239  -0.00000   0.00007  -0.00012  -0.00005   2.86234
   D90       -1.19248   0.00000  -0.00009   0.00006  -0.00003  -1.19251
   D91        2.90993   0.00000   0.00007  -0.00000   0.00007   2.91000
   D92        0.74352  -0.00000   0.00001  -0.00009  -0.00008   0.74344
   D93        2.90908   0.00000   0.00001   0.00003   0.00004   2.90913
   D94       -1.27473  -0.00000  -0.00002   0.00007   0.00005  -1.27467
   D95        0.81307   0.00000   0.00004   0.00007   0.00010   0.81317
   D96       -1.26017   0.00000   0.00005   0.00002   0.00007  -1.26010
   D97        0.83920  -0.00001   0.00002   0.00006   0.00008   0.83929
   D98        2.92700  -0.00000   0.00008   0.00006   0.00013   2.92713
   D99        0.84435   0.00000   0.00017  -0.00010   0.00007   0.84442
   D100       2.94372  -0.00000   0.00014  -0.00006   0.00009   2.94381
   D101      -1.25167  -0.00000   0.00020  -0.00007   0.00013  -1.25154
   D102       1.17756   0.00000  -0.00004   0.00004  -0.00000   1.17756
   D103      -2.91518  -0.00000   0.00003  -0.00007  -0.00004  -2.91522
   D104      -0.85586   0.00000  -0.00005   0.00000  -0.00005  -0.85591
   D105      -0.96112   0.00000  -0.00002   0.00003   0.00001  -0.96110
   D106       1.22932  -0.00000   0.00006  -0.00008  -0.00002   1.22930
   D107      -2.99454   0.00000  -0.00003  -0.00001  -0.00003  -2.99458
   D108      -2.97911   0.00000  -0.00016   0.00013  -0.00003  -2.97914
   D109      -0.78868  -0.00000  -0.00008   0.00001  -0.00007  -0.78874
   D110       1.27065   0.00000  -0.00017   0.00009  -0.00008   1.27057
   D111      -1.02682   0.00001  -0.00055   0.00052  -0.00003  -1.02685
   D112      -3.10900   0.00001  -0.00065   0.00055  -0.00010  -3.10910
   D113       1.07680   0.00000  -0.00051   0.00048  -0.00003   1.07677
   D114       1.11624  -0.00000  -0.00029   0.00038   0.00009   1.11633
   D115      -0.96594   0.00000  -0.00039   0.00041   0.00002  -0.96592
   D116      -3.06332  -0.00000  -0.00025   0.00034   0.00009  -3.06323
   D117      -3.13744   0.00001  -0.00042   0.00050   0.00009  -3.13735
   D118       1.06357   0.00001  -0.00052   0.00053   0.00002   1.06359
   D119      -1.03382   0.00000  -0.00038   0.00046   0.00009  -1.03373
   D120       3.06703   0.00000  -0.00042   0.00039  -0.00003   3.06700
   D121      -1.13295   0.00000  -0.00045   0.00038  -0.00007  -1.13301
   D122       0.99524   0.00000  -0.00045   0.00045  -0.00000   0.99524
   D123      -1.11130  -0.00000  -0.00034   0.00033  -0.00001  -1.11131
   D124       0.97190   0.00000  -0.00037   0.00032  -0.00005   0.97186
   D125       3.10009   0.00000  -0.00037   0.00038   0.00002   3.10011
   D126       0.85715   0.00000  -0.00026   0.00024  -0.00002   0.85713
   D127       2.94035   0.00000  -0.00029   0.00023  -0.00006   2.94030
   D128      -1.21464   0.00000  -0.00029   0.00029   0.00001  -1.21463
   D129      -0.89759  -0.00001   0.00041  -0.00035   0.00005  -0.89754
   D130      -3.06790  -0.00000   0.00041  -0.00039   0.00002  -3.06788
   D131       1.20096  -0.00000   0.00043  -0.00030   0.00013   1.20108
   D132      -3.05137  -0.00000   0.00028  -0.00023   0.00006  -3.05131
   D133       1.06151   0.00000   0.00029  -0.00027   0.00003   1.06153
   D134      -0.95282   0.00000   0.00031  -0.00018   0.00013  -0.95269
   D135       1.25038  -0.00000   0.00021  -0.00016   0.00005   1.25043
   D136      -0.91993  -0.00000   0.00022  -0.00020   0.00002  -0.91991
   D137      -2.93426   0.00000   0.00024  -0.00011   0.00012  -2.93414
   D138       1.57137  -0.00000   0.00017  -0.00019  -0.00003   1.57134
   D139      -0.51973  -0.00000   0.00015  -0.00022  -0.00007  -0.51981
   D140      -2.65708  -0.00000   0.00026  -0.00033  -0.00007  -2.65715
   D141      -1.50887   0.00000  -0.00043   0.00026  -0.00016  -1.50903
   D142       2.68322   0.00000  -0.00044   0.00023  -0.00021   2.68301
   D143       0.54587   0.00000  -0.00033   0.00013  -0.00020   0.54567
   D144       1.17354  -0.00000   0.00004  -0.00008  -0.00004   1.17350
   D145      -0.95472  -0.00000   0.00009  -0.00009   0.00000  -0.95472
   D146      -3.02331  -0.00000   0.00005  -0.00009  -0.00004  -3.02335
   D147      -3.05156   0.00000   0.00011  -0.00006   0.00004  -3.05151
   D148       1.10336  -0.00000   0.00016  -0.00007   0.00009   1.10345
   D149      -0.96523  -0.00000   0.00012  -0.00007   0.00005  -0.96518
   D150      -0.95464   0.00000   0.00012  -0.00007   0.00004  -0.95459
   D151      -3.08290   0.00000   0.00016  -0.00008   0.00008  -3.08282
   D152       1.13169  -0.00000   0.00013  -0.00008   0.00005   1.13174
   D153       0.83599   0.00000   0.00007  -0.00003   0.00005   0.83603
   D154      -1.32140   0.00000  -0.00000   0.00005   0.00005  -1.32135
   D155       2.91453   0.00000   0.00006  -0.00002   0.00003   2.91456
   D156      -1.19707  -0.00000   0.00013  -0.00006   0.00007  -1.19700
   D157       2.92874  -0.00000   0.00005   0.00002   0.00007   2.92881
   D158       0.88147  -0.00000   0.00011  -0.00006   0.00005   0.88153
   D159       2.98028   0.00000   0.00002  -0.00002  -0.00001   2.98028
   D160       0.82290  -0.00000  -0.00006   0.00006  -0.00000   0.82290
   D161      -1.22436  -0.00000   0.00000  -0.00002  -0.00002  -1.22438
   D162      -0.84435  -0.00001   0.00022  -0.00022  -0.00001  -0.84436
   D163       1.13138  -0.00001   0.00024  -0.00020   0.00005   1.13143
   D164      -2.92747  -0.00001   0.00025  -0.00024   0.00001  -2.92746
   D165      -2.92906  -0.00000   0.00004   0.00001   0.00006  -2.92900
   D166      -0.95333   0.00000   0.00007   0.00004   0.00011  -0.95321
   D167       1.27101  -0.00000   0.00007  -0.00000   0.00007   1.27108
   D168       1.21144   0.00000  -0.00003   0.00005   0.00001   1.21146
   D169      -3.09601   0.00000  -0.00001   0.00008   0.00007  -3.09594
   D170      -0.87167  -0.00000  -0.00000   0.00003   0.00003  -0.87164
   D171       1.22820   0.00001  -0.00032   0.00053   0.00021   1.22841
   D172      -0.78675   0.00000  -0.00026   0.00039   0.00013  -0.78662
   D173      -2.84962   0.00001  -0.00018   0.00033   0.00016  -2.84947
   D174      -3.01049   0.00000  -0.00011   0.00030   0.00019  -3.01030
   D175       1.25774  -0.00000  -0.00005   0.00016   0.00012   1.25786
   D176      -0.80513  -0.00000   0.00003   0.00011   0.00014  -0.80499
   D177      -0.83016   0.00000  -0.00005   0.00028   0.00023  -0.82992
   D178      -2.84511  -0.00000   0.00002   0.00014   0.00016  -2.84495
   D179       1.37520  -0.00000   0.00010   0.00008   0.00018   1.37538
   D180       1.60896   0.00001  -0.00001  -0.00004  -0.00005   1.60891
   D181      -2.70718   0.00000  -0.00002  -0.00003  -0.00005  -2.70723
   D182      -0.53731   0.00000   0.00009  -0.00009   0.00000  -0.53731
   D183      -0.40112  -0.00000   0.00001  -0.00009  -0.00007  -0.40120
   D184       1.56592  -0.00000   0.00001  -0.00008  -0.00007   1.56585
   D185      -2.54739  -0.00000   0.00011  -0.00014  -0.00002  -2.54742
   D186      -2.62451   0.00001  -0.00005   0.00001  -0.00004  -2.62456
   D187      -0.65747   0.00000  -0.00006   0.00001  -0.00004  -0.65751
   D188       1.51240   0.00000   0.00005  -0.00004   0.00001   1.51241
   D189      -0.39001   0.00000  -0.00005   0.00009   0.00003  -0.38997
   D190       1.68242   0.00000  -0.00001   0.00010   0.00009   1.68251
   D191      -2.51113  -0.00000   0.00006   0.00001   0.00006  -2.51107
   D192      -2.39732   0.00000  -0.00003   0.00006   0.00003  -2.39728
   D193      -0.32489   0.00000   0.00002   0.00007   0.00009  -0.32480
   D194       1.76475  -0.00000   0.00008  -0.00002   0.00006   1.76480
   D195       2.00379   0.00000  -0.00015   0.00013  -0.00002   2.00377
   D196      -2.20697   0.00000  -0.00010   0.00014   0.00004  -2.20693
   D197      -0.11733  -0.00000  -0.00004   0.00004   0.00001  -0.11732
   D198       2.99107  -0.00000  -0.00016   0.00008  -0.00008   2.99100
   D199       0.91169  -0.00000   0.00001  -0.00006  -0.00005   0.91164
   D200      -1.24139  -0.00000  -0.00020   0.00000  -0.00020  -1.24159
   D201      -1.30584  -0.00000  -0.00013   0.00005  -0.00008  -1.30592
   D202       2.89797  -0.00000   0.00003  -0.00009  -0.00006   2.89791
   D203       0.74488  -0.00000  -0.00018  -0.00003  -0.00020   0.74468
   D204       0.63049   0.00000  -0.00011   0.00008  -0.00003   0.63047
   D205      -1.44888   0.00000   0.00006  -0.00007  -0.00001  -1.44889
   D206       2.68122   0.00000  -0.00015  -0.00000  -0.00015   2.68107
   D207      -0.96243  -0.00000  -0.00008   0.00001  -0.00007  -0.96250
   D208       1.18716  -0.00000  -0.00010  -0.00001  -0.00011   1.18705
   D209      -3.07621  -0.00000  -0.00008  -0.00000  -0.00008  -3.07629
   D210       1.08964  -0.00000  -0.00000   0.00000   0.00000   1.08964
   D211      -3.04395  -0.00000  -0.00002  -0.00002  -0.00004  -3.04399
   D212      -1.02413  -0.00000  -0.00001  -0.00001  -0.00001  -1.02415
   D213      -3.03320   0.00000  -0.00019   0.00019  -0.00000  -3.03320
   D214      -0.88360   0.00000  -0.00021   0.00017  -0.00004  -0.88365
   D215       1.13621   0.00000  -0.00019   0.00018  -0.00002   1.13620
   D216       1.03632   0.00000  -0.00012   0.00010  -0.00002   1.03631
   D217      -1.08343   0.00001  -0.00011   0.00011  -0.00000  -1.08343
   D218      -3.13745   0.00000  -0.00018   0.00009  -0.00009  -3.13755
   D219      -1.00739  -0.00000  -0.00013   0.00009  -0.00004  -1.00742
   D220      -3.12714   0.00000  -0.00012   0.00010  -0.00002  -3.12716
   D221       1.10202   0.00000  -0.00020   0.00008  -0.00011   1.10191
   D222      -3.13237  -0.00001  -0.00007   0.00003  -0.00004  -3.13241
   D223       1.03106   0.00000  -0.00006   0.00004  -0.00002   1.03104
   D224      -1.02296  -0.00000  -0.00013   0.00002  -0.00012  -1.02308
   D225      -1.11358   0.00000  -0.00021   0.00014  -0.00007  -1.11365
   D226       1.05025  -0.00000  -0.00015   0.00006  -0.00009   1.05016
   D227       3.09248  -0.00000  -0.00010   0.00002  -0.00008   3.09240
   D228       0.92472   0.00000  -0.00016   0.00004  -0.00012   0.92460
   D229       3.08855  -0.00000  -0.00011  -0.00004  -0.00014   3.08841
   D230      -1.15240  -0.00000  -0.00005  -0.00008  -0.00013  -1.15253
   D231       3.07670   0.00000  -0.00025   0.00015  -0.00010   3.07660
   D232      -1.04266   0.00000  -0.00020   0.00007  -0.00013  -1.04278
   D233       0.99958  -0.00000  -0.00014   0.00003  -0.00011   0.99947
   D234       2.36457  -0.00000  -0.00009  -0.00027  -0.00036   2.36421
   D235      -1.81315  -0.00001  -0.00012  -0.00027  -0.00040  -1.81355
   D236       0.25261  -0.00000  -0.00008  -0.00027  -0.00035   0.25227
   D237       0.11868   0.00000  -0.00010  -0.00012  -0.00022   0.11846
   D238       2.22415  -0.00000  -0.00013  -0.00013  -0.00026   2.22389
   D239      -1.99327  -0.00000  -0.00009  -0.00012  -0.00021  -1.99349
   D240      -1.87138   0.00000  -0.00012  -0.00016  -0.00028  -1.87166
   D241       0.23409  -0.00000  -0.00016  -0.00016  -0.00032   0.23377
   D242       2.29985   0.00000  -0.00011  -0.00015  -0.00027   2.29958
   D243      -0.45245   0.00000   0.00017  -0.00016   0.00001  -0.45244
   D244      -2.52669   0.00000   0.00013  -0.00009   0.00004  -2.52665
   D245       1.62632   0.00000   0.00005  -0.00005  -0.00000   1.62632
   D246      -2.59221   0.00000   0.00019  -0.00021  -0.00002  -2.59222
   D247       1.61674   0.00000   0.00015  -0.00014   0.00001   1.61675
   D248      -0.51344   0.00000   0.00007  -0.00010  -0.00003  -0.51347
   D249       1.62777  -0.00000   0.00027  -0.00026   0.00001   1.62778
   D250      -0.44647  -0.00000   0.00023  -0.00020   0.00003  -0.44644
   D251      -2.57665  -0.00000   0.00015  -0.00015  -0.00000  -2.57665
   D252      -1.75543  -0.00000   0.00021  -0.00021   0.00000  -1.75543
   D253       0.33244  -0.00000   0.00010  -0.00013  -0.00003   0.33241
   D254       2.44883  -0.00000   0.00027  -0.00021   0.00007   2.44890
   D255       2.56047  -0.00000   0.00018  -0.00016   0.00002   2.56048
   D256      -1.63485  -0.00000   0.00007  -0.00008  -0.00002  -1.63486
   D257       0.48154  -0.00000   0.00024  -0.00016   0.00008   0.48162
   D258       0.39784  -0.00000   0.00019  -0.00016   0.00003   0.39787
   D259       2.48571  -0.00000   0.00007  -0.00008  -0.00000   2.48570
   D260      -1.68109  -0.00000   0.00025  -0.00016   0.00009  -1.68099
         Item               Value     Threshold  Converged?
 Maximum Force            0.000091     0.000450     YES
 RMS     Force            0.000009     0.000300     YES
 Maximum Displacement     0.007891     0.001800     NO 
 RMS     Displacement     0.000634     0.001200     YES
 Predicted change in Energy=-1.590437D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C25H39NO9
 Framework group  C1[X(C25H39NO9)]
 Deg. of freedom   216
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -0.332326   -2.501499    1.472761
      2          1           0       -0.970459   -3.090653    1.030303
      3          8           0        5.269737   -1.118234   -0.823973
      4          1           0        5.367775   -0.927457    0.126784
      5          8           0        2.181091    0.648758    1.611379
      6          8           0        0.788566    3.391164   -0.167453
      7          8           0       -1.758486   -2.582506   -0.740122
      8          1           0       -0.989687   -2.750258   -1.315335
      9          8           0        0.896763   -2.522320   -1.207867
     10          8           0       -4.650126    0.298121    1.194357
     11          8           0       -3.869731   -0.492919   -1.903847
     12          8           0        4.189635   -0.223318    1.554150
     13          7           0       -0.067459   -0.189719    1.517654
     14          6           0       -2.806043   -1.060614    0.688798
     15          1           0       -3.615651   -1.581642    0.164383
     16          1           0       -2.691422   -1.545344    1.668942
     17          6           0        0.784597    1.012907   -0.412596
     18          6           0       -0.437208   -0.238251    2.927815
     19          1           0       -1.346707   -0.844244    3.027795
     20          1           0       -0.713387    0.790922    3.220026
     21          6           0       -2.807492    0.372162   -1.648610
     22          1           0       -2.674129    1.038956   -2.527913
     23          6           0        3.184287    0.088980    0.950195
     24          6           0        2.962932    2.457607   -0.658980
     25          1           0        3.198916    2.611950    0.406556
     26          1           0        3.330978    3.347760   -1.195386
     27          6           0       -0.244609   -1.359101    0.661928
     28          6           0       -1.558318   -1.282802   -0.180550
     29          6           0       -0.650783    1.059017   -1.011194
     30          1           0       -0.491238    1.473633   -2.019346
     31          6           0        0.783182    0.847125    1.107164
     32          1           0        0.518082    1.777627    1.622600
     33          6           0        3.059306   -0.066990   -0.565171
     34          6           0        1.029416   -1.519233   -0.220320
     35          1           0        1.769826   -1.866586    0.521326
     36          6           0       -1.688202    1.985442   -0.310802
     37          1           0       -1.427937    2.205328    0.733018
     38          1           0       -1.740881    2.954543   -0.827944
     39          6           0        3.638885    1.211142   -1.199672
     40          1           0        4.723902    1.239268   -1.022725
     41          1           0        3.491441    1.138503   -2.293053
     42          6           0       -3.027816    1.238485   -0.404588
     43          1           0       -3.875512    1.926621   -0.541338
     44          6           0        1.562154   -0.229710   -0.901513
     45          1           0        1.448657   -0.348168   -1.991143
     46          6           0       -3.281609    0.378576    0.858841
     47          1           0       -2.748487    0.852846    1.705954
     48          6           0        3.896001   -1.275187   -1.041675
     49          1           0        3.536332   -2.201844   -0.558394
     50          1           0        3.744113   -1.390790   -2.128146
     51          6           0        1.454209    2.353169   -0.843231
     52          1           0        1.261956    2.439743   -1.931823
     53          6           0       -1.428736   -0.244823   -1.311955
     54          1           0       -0.976299   -0.751487   -2.178442
     55          6           0       -3.737923   -1.245475   -3.076741
     56          1           0       -4.693254   -1.767603   -3.241609
     57          1           0       -2.932918   -1.998740   -2.990561
     58          1           0       -3.531284   -0.595984   -3.952412
     59          6           0        1.257824   -3.839891   -0.849787
     60          1           0        1.387134   -4.399883   -1.788090
     61          1           0        0.484938   -4.334530   -0.236693
     62          1           0        2.209242   -3.853451   -0.288704
     63          6           0       -5.148929    1.412406    1.872684
     64          1           0       -6.209239    1.216329    2.097062
     65          1           0       -5.087598    2.341747    1.270542
     66          1           0       -4.608264    1.585040    2.826569
     67          6           0        0.717706    4.610606   -0.848876
     68          1           0        0.194553    4.499665   -1.820469
     69          1           0        1.717489    5.048527   -1.035803
     70          1           0        0.144943    5.305913   -0.216288
     71          6           0        0.630926   -0.774646    3.880232
     72          1           0        0.916315   -1.799508    3.594310
     73          1           0        0.232839   -0.797603    4.910065
     74          1           0        1.533600   -0.144484    3.868335
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.1879533           0.1082859           0.0972879
 Standard basis: def2SVPP (5D, 7F)
 There are   603 symmetry adapted cartesian basis functions of A   symmetry.
 There are   568 symmetry adapted basis functions of A   symmetry.
   568 basis functions,  1031 primitive gaussians,   603 cartesian basis functions
   134 alpha electrons      134 beta electrons
       nuclear repulsion energy      4769.1230971467 Hartrees.
 NAtoms=   74 NActive=   74 NUniq=   74 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Nuclear repulsion after empirical dispersion term =     4769.0261960927 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : C-PCM.
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : On-the-fly selection.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   74.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Chloroform, Eps=   4.711300 Eps(inf)=   2.090627
 ------------------------------------------------------------------------------
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   41616 NPrTT=  166748 LenC2=   38216 LenP2D=  100310.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   568 RedAO= T EigKep=  3.05D-04  NBF=   568
 NBsUse=   568 1.00D-06 EigRej= -1.00D+00 NBFU=   568
 Initial guess from the checkpoint file:  "checkpoint.chk"
 B after Tr=    -0.000000   -0.000000    0.000000
         Rot=    1.000000    0.000048   -0.000011   -0.000019 Ang=   0.01 deg.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Inv3:  Mode=1 IEnd=    42255027.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.44D-15 for   3740.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.89D-15 for   3740    303.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.44D-15 for   3740.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.44D-15 for   3741    937.
 Error on total polarization charges =  0.00895
 SCF Done:  E(RwB97XD) =  -1706.07876756     A.U. after    7 cycles
            NFock=  7  Conv=0.27D-08     -V/T= 2.0094
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   41616 NPrTT=  166748 LenC2=   38216 LenP2D=  100310.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8           0.000004256    0.000020638   -0.000026578
      2        1          -0.000006593   -0.000001348    0.000028708
      3        8          -0.000019199    0.000025463    0.000045885
      4        1           0.000001128   -0.000024138   -0.000034258
      5        8           0.000038008    0.000001310    0.000025196
      6        8           0.000009239    0.000019198    0.000004478
      7        8          -0.000040323   -0.000031808   -0.000006313
      8        1           0.000031255    0.000032125   -0.000000111
      9        8           0.000002201   -0.000050427   -0.000025144
     10        8          -0.000014386    0.000002060   -0.000007632
     11        8          -0.000000313    0.000000531    0.000006968
     12        8          -0.000007042   -0.000003295    0.000009407
     13        7          -0.000003712   -0.000017747    0.000010170
     14        6           0.000018697    0.000018970    0.000019588
     15        1          -0.000010904   -0.000014314   -0.000001248
     16        1          -0.000002443    0.000023730    0.000008965
     17        6           0.000012420    0.000006339    0.000005282
     18        6           0.000022985    0.000002890   -0.000008146
     19        1          -0.000012385    0.000000923   -0.000003782
     20        1          -0.000003477   -0.000001093    0.000001501
     21        6          -0.000003394   -0.000009061    0.000031087
     22        1          -0.000000801    0.000004995   -0.000001334
     23        6          -0.000023280    0.000007661   -0.000041707
     24        6           0.000019641    0.000013122    0.000012136
     25        1          -0.000001388   -0.000001932   -0.000004972
     26        1          -0.000007923    0.000001882   -0.000004817
     27        6           0.000013279    0.000001340    0.000001746
     28        6           0.000007872   -0.000018399   -0.000011541
     29        6           0.000008156   -0.000004303   -0.000022407
     30        1          -0.000006124    0.000016334   -0.000001283
     31        6          -0.000022136    0.000003928   -0.000020709
     32        1          -0.000007212    0.000004518    0.000000603
     33        6          -0.000000963   -0.000015110    0.000008086
     34        6          -0.000009523    0.000034096    0.000047122
     35        1           0.000015896    0.000005543   -0.000004442
     36        6          -0.000008217    0.000044287    0.000023011
     37        1          -0.000005513   -0.000012056   -0.000007460
     38        1           0.000008550   -0.000016365   -0.000000314
     39        6          -0.000000502   -0.000000208   -0.000007206
     40        1          -0.000002927   -0.000003931    0.000001853
     41        1          -0.000000073    0.000003797    0.000003628
     42        6           0.000001709   -0.000024973   -0.000009571
     43        1          -0.000002331    0.000006477   -0.000004800
     44        6           0.000012980   -0.000009964   -0.000001273
     45        1          -0.000004696    0.000002983   -0.000005974
     46        6          -0.000009441   -0.000008241    0.000025864
     47        1          -0.000006208   -0.000001507   -0.000034929
     48        6           0.000009474   -0.000012223   -0.000011135
     49        1          -0.000001232    0.000000743    0.000001813
     50        1           0.000005546    0.000008481    0.000000772
     51        6          -0.000026224   -0.000035226   -0.000007792
     52        1          -0.000000082    0.000017815    0.000009796
     53        6           0.000031259   -0.000021292    0.000005488
     54        1          -0.000006426    0.000009770    0.000003907
     55        6          -0.000002904   -0.000009204   -0.000029593
     56        1           0.000006980   -0.000003670    0.000001461
     57        1           0.000006780    0.000002939    0.000009262
     58        1           0.000004169   -0.000003295    0.000006960
     59        6          -0.000007091    0.000034463   -0.000026853
     60        1           0.000012063   -0.000003656   -0.000005228
     61        1          -0.000004121   -0.000008591    0.000012283
     62        1          -0.000008291   -0.000015749    0.000002155
     63        6           0.000012351    0.000005976    0.000013701
     64        1           0.000001472    0.000001402   -0.000000679
     65        1          -0.000003386   -0.000002030   -0.000001141
     66        1          -0.000004239   -0.000000979   -0.000002945
     67        6           0.000000797   -0.000011715    0.000008384
     68        1          -0.000000306    0.000004790    0.000002890
     69        1          -0.000002182    0.000004574   -0.000004912
     70        1          -0.000004426   -0.000001480    0.000006673
     71        6           0.000012195    0.000000267    0.000002795
     72        1          -0.000005661   -0.000004387   -0.000008889
     73        1          -0.000002528    0.000005342   -0.000011568
     74        1          -0.000008829    0.000002012   -0.000000939
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000050427 RMS     0.000014773

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000043304 RMS     0.000007522
 Search for a local minimum.
 Step number  19 out of a maximum of  444
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    6    7    8    9   10
                                                     11   12   13   14   15
                                                     16   17   18   19
 DE= -1.11D-07 DEPred=-1.59D-07 R= 6.96D-01
 Trust test= 6.96D-01 RLast= 6.17D-03 DXMaxT set to 1.11D+00
 ITU=  0  0  0  1  1  1  1  0  1  0  1  1  0  1  1  0  0  1  0
     Eigenvalues ---    0.00135   0.00336   0.00353   0.00452   0.00590
     Eigenvalues ---    0.00649   0.00678   0.00730   0.00811   0.00902
     Eigenvalues ---    0.01127   0.01214   0.01257   0.01297   0.01336
     Eigenvalues ---    0.01369   0.01415   0.01419   0.01471   0.01502
     Eigenvalues ---    0.01572   0.01650   0.01911   0.02009   0.02324
     Eigenvalues ---    0.02345   0.02445   0.02713   0.03063   0.03164
     Eigenvalues ---    0.03308   0.03359   0.03767   0.03785   0.03990
     Eigenvalues ---    0.04051   0.04104   0.04121   0.04273   0.04400
     Eigenvalues ---    0.04517   0.04604   0.04644   0.04733   0.04780
     Eigenvalues ---    0.04851   0.04891   0.05000   0.05098   0.05276
     Eigenvalues ---    0.05325   0.05347   0.05394   0.05429   0.05560
     Eigenvalues ---    0.05574   0.05621   0.05686   0.05768   0.05816
     Eigenvalues ---    0.05870   0.05901   0.06082   0.06303   0.06560
     Eigenvalues ---    0.06921   0.07055   0.07122   0.07147   0.07308
     Eigenvalues ---    0.07411   0.07585   0.07832   0.07849   0.08039
     Eigenvalues ---    0.08119   0.08370   0.08711   0.08784   0.09010
     Eigenvalues ---    0.09144   0.09525   0.09844   0.09921   0.09949
     Eigenvalues ---    0.09989   0.10114   0.10238   0.10263   0.10422
     Eigenvalues ---    0.10429   0.10476   0.10491   0.10509   0.10784
     Eigenvalues ---    0.11155   0.11487   0.11809   0.11902   0.12188
     Eigenvalues ---    0.13062   0.13246   0.14193   0.14371   0.14883
     Eigenvalues ---    0.15064   0.15483   0.15949   0.15983   0.15992
     Eigenvalues ---    0.15998   0.16000   0.16000   0.16000   0.16002
     Eigenvalues ---    0.16004   0.16011   0.16034   0.16046   0.16126
     Eigenvalues ---    0.16244   0.16505   0.16569   0.17061   0.17642
     Eigenvalues ---    0.18077   0.19078   0.19275   0.19506   0.21305
     Eigenvalues ---    0.22043   0.22281   0.22562   0.23792   0.24139
     Eigenvalues ---    0.24276   0.24923   0.25069   0.25179   0.25245
     Eigenvalues ---    0.25683   0.25703   0.25807   0.25946   0.26302
     Eigenvalues ---    0.26532   0.26978   0.27111   0.27632   0.27836
     Eigenvalues ---    0.28135   0.28222   0.28421   0.28784   0.29495
     Eigenvalues ---    0.29816   0.30109   0.30786   0.31888   0.32814
     Eigenvalues ---    0.34182   0.34942   0.36860   0.38996   0.39499
     Eigenvalues ---    0.40116   0.40701   0.41270   0.41883   0.42115
     Eigenvalues ---    0.42488   0.42559   0.42772   0.44673   0.44965
     Eigenvalues ---    0.47746   0.51279   0.51303   0.51365   0.51378
     Eigenvalues ---    0.51387   0.51391   0.51399   0.51684   0.52028
     Eigenvalues ---    0.53267   0.53340   0.53352   0.53375   0.53379
     Eigenvalues ---    0.53382   0.53395   0.53415   0.53480   0.53564
     Eigenvalues ---    0.53661   0.54146   0.54704   0.55239   0.55417
     Eigenvalues ---    0.55432   0.55445   0.55456   0.55480   0.55484
     Eigenvalues ---    0.55504   0.55514   0.55527   0.55550   0.55583
     Eigenvalues ---    0.55660   0.59134   0.70610   0.97256   1.00843
     Eigenvalues ---    1.01028
 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:    19   18   17   16   15   14   13   12   11   10
 RFO step:  Lambda=-5.25327478D-07.
 DIIS inversion failure, remove point  10.
 DIIS inversion failure, remove point   9.
 DIIS inversion failure, remove point   8.
 DIIS inversion failure, remove point   7.
 DIIS inversion failure, remove point   6.
 DIIS inversion failure, remove point   5.
 RFO-DIIS uses    4 points instead of   10
 DidBck=F Rises=F RFO-DIIS coefs:    3.00000   -1.78634   -0.53382    0.32016    0.00000
                  RFO-DIIS coefs:    0.00000    0.00000    0.00000    0.00000    0.00000
 Iteration  1 RMS(Cart)=  0.00170479 RMS(Int)=  0.00000753
 Iteration  2 RMS(Cart)=  0.00000787 RMS(Int)=  0.00000001
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000001
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.84196  -0.00003  -0.00009  -0.00001  -0.00010   1.84186
    R2        2.65250   0.00002  -0.00003   0.00005   0.00003   2.65253
    R3        1.84183  -0.00004  -0.00014  -0.00002  -0.00016   1.84167
    R4        2.64506   0.00002   0.00003   0.00002   0.00005   2.64511
    R5        2.50481   0.00002   0.00000  -0.00001  -0.00000   2.50481
    R6        2.83316  -0.00001  -0.00003   0.00000  -0.00003   2.83313
    R7        2.65719   0.00001   0.00006  -0.00004   0.00002   2.65721
    R8        2.64318   0.00001   0.00006  -0.00002   0.00004   2.64322
    R9        1.84194  -0.00004  -0.00018  -0.00001  -0.00019   1.84175
   R10        2.70067   0.00001   0.00002  -0.00001   0.00002   2.70068
   R11        2.67183   0.00004  -0.00004   0.00009   0.00006   2.67188
   R12        2.66885   0.00002  -0.00002   0.00002  -0.00000   2.66885
   R13        2.66705  -0.00000   0.00012  -0.00002   0.00010   2.66715
   R14        2.63924   0.00001   0.00006  -0.00001   0.00005   2.63929
   R15        2.63335   0.00001   0.00005   0.00000   0.00005   2.63340
   R16        2.64521   0.00002   0.00002  -0.00000   0.00001   2.64522
   R17        2.29352   0.00001  -0.00004   0.00001  -0.00003   2.29349
   R18        2.75643  -0.00001  -0.00003   0.00003  -0.00000   2.75642
   R19        2.75868  -0.00001  -0.00017   0.00006  -0.00012   2.75856
   R20        2.65043  -0.00000  -0.00005   0.00000  -0.00004   2.65039
   R21        2.07177  -0.00001   0.00005  -0.00001   0.00005   2.07182
   R22        2.07765   0.00002  -0.00003   0.00002  -0.00001   2.07764
   R23        2.90425   0.00001   0.00000  -0.00000   0.00000   2.90425
   R24        2.88228  -0.00002  -0.00002  -0.00004  -0.00006   2.88222
   R25        2.94019   0.00000  -0.00002   0.00000  -0.00002   2.94017
   R26        2.88897   0.00000  -0.00001  -0.00002  -0.00002   2.88894
   R27        2.92006   0.00000  -0.00002   0.00001  -0.00000   2.92006
   R28        2.94587   0.00001  -0.00003   0.00006   0.00002   2.94589
   R29        2.07390  -0.00000   0.00010  -0.00002   0.00008   2.07397
   R30        2.08801   0.00000   0.00002  -0.00000   0.00002   2.08802
   R31        2.88809  -0.00000   0.00005   0.00000   0.00005   2.88814
   R32        2.10055  -0.00001   0.00003  -0.00000   0.00003   2.10058
   R33        2.89483  -0.00001  -0.00004  -0.00001  -0.00004   2.89478
   R34        2.92448  -0.00000   0.00006  -0.00002   0.00003   2.92452
   R35        2.88843  -0.00000  -0.00004   0.00003  -0.00001   2.88842
   R36        2.08288  -0.00001   0.00004  -0.00000   0.00004   2.08292
   R37        2.08347  -0.00000   0.00009  -0.00001   0.00007   2.08354
   R38        2.86774   0.00000   0.00004  -0.00003   0.00000   2.86774
   R39        2.87903  -0.00001   0.00010  -0.00005   0.00005   2.87908
   R40        2.95271  -0.00000   0.00000   0.00001   0.00001   2.95272
   R41        2.94406   0.00001   0.00013   0.00003   0.00016   2.94422
   R42        2.91181   0.00001  -0.00006   0.00001  -0.00004   2.91177
   R43        2.08190  -0.00002   0.00004  -0.00002   0.00003   2.08193
   R44        2.94279  -0.00001   0.00006  -0.00002   0.00004   2.94283
   R45        2.92491  -0.00001   0.00011  -0.00001   0.00010   2.92501
   R46        2.07163  -0.00000  -0.00003   0.00000  -0.00002   2.07161
   R47        2.91050  -0.00000   0.00005  -0.00003   0.00003   2.91053
   R48        2.91598   0.00002  -0.00005   0.00004  -0.00002   2.91596
   R49        2.91952  -0.00000  -0.00008   0.00004  -0.00004   2.91949
   R50        2.08633  -0.00001   0.00004  -0.00003   0.00001   2.08634
   R51        2.93407   0.00000   0.00013   0.00003   0.00016   2.93423
   R52        2.07496  -0.00001   0.00009  -0.00002   0.00007   2.07502
   R53        2.07816   0.00002   0.00001   0.00001   0.00002   2.07818
   R54        2.90386  -0.00001   0.00008  -0.00003   0.00005   2.90391
   R55        2.07815   0.00000   0.00001  -0.00000   0.00001   2.07816
   R56        2.08941  -0.00000   0.00003  -0.00000   0.00003   2.08944
   R57        2.07940  -0.00000   0.00001  -0.00000   0.00001   2.07941
   R58        2.92762   0.00001   0.00000   0.00001   0.00002   2.92763
   R59        2.08231   0.00000   0.00004  -0.00000   0.00003   2.08234
   R60        2.09304  -0.00003   0.00008  -0.00003   0.00005   2.09309
   R61        2.08865   0.00000  -0.00000  -0.00000  -0.00000   2.08865
   R62        2.08458  -0.00001   0.00002  -0.00000   0.00002   2.08459
   R63        2.09537  -0.00002   0.00005  -0.00001   0.00004   2.09541
   R64        2.08059  -0.00001  -0.00004  -0.00000  -0.00004   2.08055
   R65        2.08081   0.00000   0.00003  -0.00000   0.00002   2.08083
   R66        2.08972  -0.00001   0.00009  -0.00001   0.00008   2.08980
   R67        2.09695   0.00000   0.00011  -0.00001   0.00010   2.09705
   R68        2.07932   0.00000   0.00003  -0.00001   0.00002   2.07934
   R69        2.08548  -0.00001   0.00002  -0.00004  -0.00001   2.08546
   R70        2.08744   0.00001   0.00008   0.00001   0.00008   2.08752
   R71        2.08132   0.00000   0.00005  -0.00000   0.00004   2.08136
   R72        2.09582   0.00000   0.00012  -0.00001   0.00011   2.09592
   R73        2.09753  -0.00000   0.00012  -0.00001   0.00010   2.09763
   R74        2.09580  -0.00000   0.00006  -0.00001   0.00005   2.09585
   R75        2.09264  -0.00001   0.00014  -0.00002   0.00012   2.09276
   R76        2.08014  -0.00000   0.00004  -0.00000   0.00004   2.08017
   R77        2.08174   0.00001  -0.00002   0.00000  -0.00002   2.08172
   R78        2.08689  -0.00000   0.00003  -0.00000   0.00003   2.08692
   R79        2.08047   0.00000   0.00003  -0.00000   0.00003   2.08050
    A1        1.84484   0.00001  -0.00007   0.00009   0.00002   1.84487
    A2        1.84667   0.00001   0.00004   0.00002   0.00006   1.84673
    A3        2.20658   0.00000  -0.00012  -0.00000  -0.00012   2.20646
    A4        2.01909  -0.00002   0.00003  -0.00001   0.00002   2.01911
    A5        1.85158   0.00002  -0.00012   0.00003  -0.00009   1.85149
    A6        2.04969   0.00000  -0.00017  -0.00003  -0.00020   2.04949
    A7        2.00016  -0.00000  -0.00010   0.00001  -0.00009   2.00007
    A8        1.99923   0.00001  -0.00009   0.00002  -0.00006   1.99917
    A9        2.10515  -0.00004   0.00008  -0.00001   0.00007   2.10522
   A10        2.05024   0.00003  -0.00006   0.00004  -0.00001   2.05023
   A11        2.08773   0.00001   0.00004   0.00005   0.00009   2.08782
   A12        1.86909   0.00000   0.00001   0.00001   0.00001   1.86910
   A13        1.83408  -0.00001   0.00003  -0.00006  -0.00002   1.83406
   A14        1.84576   0.00001  -0.00008   0.00004  -0.00004   1.84572
   A15        1.93468   0.00001  -0.00010   0.00007  -0.00003   1.93465
   A16        1.92744  -0.00000   0.00003  -0.00001   0.00002   1.92745
   A17        2.04050  -0.00001   0.00010  -0.00004   0.00006   2.04055
   A18        1.96581  -0.00000   0.00005  -0.00001   0.00004   1.96586
   A19        1.94586   0.00000  -0.00007   0.00001  -0.00005   1.94580
   A20        1.83850  -0.00000  -0.00005   0.00003  -0.00002   1.83847
   A21        1.80061  -0.00000   0.00007  -0.00002   0.00006   1.80067
   A22        1.94792   0.00000  -0.00005  -0.00002  -0.00007   1.94785
   A23        1.96908  -0.00000   0.00005   0.00001   0.00005   1.96913
   A24        1.89286   0.00000   0.00009  -0.00002   0.00006   1.89292
   A25        1.86298   0.00001  -0.00005   0.00001  -0.00004   1.86294
   A26        2.02304  -0.00001  -0.00012   0.00006  -0.00005   2.02299
   A27        1.85781   0.00000  -0.00002   0.00001  -0.00001   1.85780
   A28        1.90565  -0.00001   0.00014  -0.00007   0.00007   1.90572
   A29        1.91431   0.00001  -0.00003   0.00000  -0.00003   1.91428
   A30        1.89543  -0.00001  -0.00001   0.00001   0.00000   1.89543
   A31        1.97163   0.00000   0.00002  -0.00001   0.00000   1.97163
   A32        2.06176   0.00000   0.00002  -0.00001   0.00001   2.06177
   A33        1.89696   0.00000  -0.00003   0.00001  -0.00002   1.89694
   A34        1.88005   0.00000  -0.00005   0.00001  -0.00004   1.88002
   A35        1.74868  -0.00000   0.00005  -0.00002   0.00004   1.74871
   A36        2.07988  -0.00000   0.00008  -0.00005   0.00003   2.07991
   A37        2.06661  -0.00000   0.00000   0.00001   0.00001   2.06662
   A38        2.13510   0.00000  -0.00008   0.00004  -0.00004   2.13506
   A39        1.86065   0.00000   0.00006   0.00001   0.00007   1.86071
   A40        1.94345  -0.00000  -0.00003   0.00001  -0.00002   1.94343
   A41        1.91615   0.00000  -0.00012   0.00002  -0.00010   1.91606
   A42        1.91890  -0.00001   0.00014  -0.00006   0.00007   1.91898
   A43        1.90401   0.00000  -0.00005   0.00002  -0.00004   1.90398
   A44        1.91953   0.00000   0.00000   0.00001   0.00001   1.91954
   A45        1.89750  -0.00000  -0.00017   0.00013  -0.00004   1.89746
   A46        1.87409  -0.00000   0.00003  -0.00010  -0.00007   1.87402
   A47        1.86981   0.00001   0.00010   0.00001   0.00011   1.86992
   A48        1.95948  -0.00000   0.00012  -0.00003   0.00009   1.95957
   A49        1.89131  -0.00000   0.00009  -0.00000   0.00009   1.89140
   A50        1.96843   0.00001  -0.00017   0.00000  -0.00017   1.96826
   A51        1.81239  -0.00000   0.00007  -0.00005   0.00002   1.81241
   A52        1.85925  -0.00000   0.00001  -0.00001   0.00000   1.85925
   A53        1.91443   0.00001  -0.00001   0.00006   0.00005   1.91448
   A54        1.96563  -0.00001   0.00002  -0.00002   0.00000   1.96563
   A55        1.96734   0.00000  -0.00004  -0.00000  -0.00004   1.96730
   A56        1.93702   0.00000  -0.00004   0.00002  -0.00002   1.93700
   A57        1.80248   0.00000  -0.00004  -0.00000  -0.00004   1.80244
   A58        2.04787  -0.00001  -0.00001  -0.00006  -0.00007   2.04780
   A59        2.11004   0.00001  -0.00004   0.00006   0.00002   2.11006
   A60        1.85892   0.00000   0.00007   0.00002   0.00009   1.85902
   A61        1.78442  -0.00001   0.00006  -0.00003   0.00003   1.78445
   A62        1.82730   0.00000  -0.00001   0.00001   0.00000   1.82730
   A63        1.94901   0.00001  -0.00025   0.00009  -0.00016   1.94885
   A64        1.92604   0.00000   0.00008  -0.00006   0.00003   1.92606
   A65        1.75143  -0.00001  -0.00004  -0.00006  -0.00009   1.75134
   A66        1.95161  -0.00001   0.00011   0.00002   0.00013   1.95174
   A67        1.92113  -0.00000   0.00026  -0.00002   0.00024   1.92136
   A68        1.95582   0.00000  -0.00018   0.00001  -0.00017   1.95565
   A69        1.86814   0.00001  -0.00001   0.00001  -0.00000   1.86814
   A70        1.88199  -0.00000   0.00010   0.00000   0.00011   1.88209
   A71        1.91909  -0.00001  -0.00010   0.00005  -0.00006   1.91904
   A72        1.94209  -0.00000   0.00004  -0.00008  -0.00004   1.94205
   A73        1.89454  -0.00000   0.00000  -0.00003  -0.00002   1.89452
   A74        1.95601   0.00001  -0.00003   0.00005   0.00001   1.95603
   A75        1.97332   0.00001  -0.00024  -0.00007  -0.00031   1.97301
   A76        1.88485   0.00000   0.00013   0.00005   0.00018   1.88503
   A77        1.89124  -0.00001   0.00010  -0.00002   0.00008   1.89131
   A78        1.77251  -0.00000   0.00016  -0.00002   0.00014   1.77265
   A79        2.03049  -0.00000  -0.00002  -0.00001  -0.00003   2.03046
   A80        1.90278   0.00000  -0.00012   0.00009  -0.00003   1.90275
   A81        1.97011  -0.00000   0.00007  -0.00003   0.00004   1.97015
   A82        1.92268  -0.00000  -0.00001  -0.00003  -0.00004   1.92263
   A83        1.83810  -0.00001   0.00001  -0.00001  -0.00000   1.83810
   A84        1.85659   0.00000   0.00006  -0.00001   0.00005   1.85664
   A85        1.94121   0.00001  -0.00006   0.00007   0.00001   1.94122
   A86        1.93681  -0.00000  -0.00007   0.00001  -0.00006   1.93676
   A87        1.94682   0.00000   0.00001  -0.00001   0.00000   1.94683
   A88        1.94028  -0.00000  -0.00004  -0.00002  -0.00005   1.94023
   A89        1.92506  -0.00000   0.00001   0.00002   0.00003   1.92509
   A90        1.90310   0.00000  -0.00003   0.00003  -0.00001   1.90309
   A91        1.87831  -0.00000  -0.00002   0.00000  -0.00002   1.87829
   A92        1.86750  -0.00000   0.00006  -0.00001   0.00005   1.86755
   A93        1.77122   0.00000  -0.00003  -0.00001  -0.00004   1.77118
   A94        1.94286  -0.00000  -0.00003  -0.00001  -0.00003   1.94283
   A95        1.95189   0.00000   0.00004   0.00001   0.00005   1.95194
   A96        1.95540   0.00000  -0.00004   0.00003  -0.00001   1.95539
   A97        1.94212  -0.00000  -0.00006  -0.00000  -0.00006   1.94206
   A98        1.89891   0.00000   0.00010  -0.00003   0.00007   1.89899
   A99        1.91183  -0.00000  -0.00009   0.00001  -0.00008   1.91175
   A100       1.93522  -0.00000  -0.00002   0.00004   0.00001   1.93524
   A101       1.92570   0.00000  -0.00004  -0.00001  -0.00005   1.92565
   A102       1.90166   0.00000   0.00005   0.00010   0.00014   1.90180
   A103       1.90372  -0.00000   0.00000  -0.00004  -0.00004   1.90369
   A104       1.88516  -0.00000   0.00011  -0.00010   0.00001   1.88517
   A105       1.84944  -0.00001   0.00005  -0.00004   0.00000   1.84944
   A106       1.96531  -0.00000  -0.00007   0.00003  -0.00004   1.96527
   A107       1.88527   0.00000  -0.00008   0.00004  -0.00004   1.88523
   A108       1.96248   0.00001  -0.00005   0.00001  -0.00003   1.96245
   A109       1.91690  -0.00001   0.00013  -0.00007   0.00006   1.91696
   A110       1.88305   0.00000   0.00002   0.00003   0.00005   1.88310
   A111       1.97780   0.00000   0.00005   0.00009   0.00013   1.97793
   A112       1.92344  -0.00000  -0.00004  -0.00004  -0.00008   1.92336
   A113       1.87557   0.00001   0.00000   0.00000   0.00000   1.87557
   A114       1.92257  -0.00000  -0.00006  -0.00004  -0.00011   1.92246
   A115       1.88721  -0.00001  -0.00001  -0.00000  -0.00001   1.88720
   A116       1.87338   0.00000   0.00007  -0.00001   0.00006   1.87344
   A117       1.87398   0.00001   0.00003   0.00001   0.00004   1.87402
   A118       1.93913  -0.00001  -0.00004  -0.00002  -0.00006   1.93907
   A119       1.90934  -0.00000   0.00002  -0.00003  -0.00001   1.90933
   A120       2.03857   0.00000  -0.00003   0.00002  -0.00001   2.03856
   A121       1.83781  -0.00001   0.00005   0.00003   0.00007   1.83789
   A122       1.85989   0.00001  -0.00002  -0.00000  -0.00002   1.85987
   A123       1.93197   0.00001  -0.00000  -0.00000  -0.00001   1.93196
   A124       1.72564  -0.00000  -0.00004   0.00001  -0.00003   1.72560
   A125       1.95883   0.00000  -0.00016   0.00006  -0.00010   1.95873
   A126       2.05675  -0.00001   0.00006   0.00000   0.00006   2.05681
   A127       1.87804  -0.00000   0.00022  -0.00007   0.00016   1.87820
   A128       1.91138   0.00000  -0.00012   0.00001  -0.00011   1.91127
   A129       1.87412   0.00000  -0.00011   0.00002  -0.00009   1.87403
   A130       1.94923  -0.00001   0.00009  -0.00002   0.00006   1.94929
   A131       1.94345  -0.00001  -0.00001  -0.00001  -0.00003   1.94342
   A132       1.89679   0.00001  -0.00007   0.00001  -0.00006   1.89673
   A133       1.89753   0.00000   0.00010  -0.00001   0.00009   1.89762
   A134       1.90142   0.00001   0.00000   0.00001   0.00001   1.90143
   A135       1.86359  -0.00001  -0.00017  -0.00006  -0.00024   1.86336
   A136       1.96055   0.00000   0.00011   0.00003   0.00013   1.96068
   A137       1.93953  -0.00001  -0.00007  -0.00002  -0.00009   1.93944
   A138       1.90491   0.00001   0.00014   0.00005   0.00019   1.90511
   A139       1.90252   0.00000  -0.00016  -0.00005  -0.00020   1.90232
   A140       1.89180   0.00001   0.00014   0.00004   0.00018   1.89198
   A141       1.87626   0.00000  -0.00007   0.00002  -0.00005   1.87621
   A142       1.96612  -0.00001  -0.00001  -0.00000  -0.00002   1.96610
   A143       1.94713  -0.00001  -0.00000  -0.00001  -0.00002   1.94711
   A144       1.88917   0.00000   0.00005  -0.00000   0.00005   1.88922
   A145       1.89816   0.00000   0.00001   0.00001   0.00001   1.89818
   A146       1.88528   0.00000   0.00003  -0.00001   0.00003   1.88530
   A147       1.94280  -0.00000   0.00001  -0.00001  -0.00000   1.94280
   A148       1.96197  -0.00001  -0.00003  -0.00001  -0.00005   1.96192
   A149       1.87244   0.00001  -0.00010   0.00002  -0.00008   1.87236
   A150       1.89395   0.00000   0.00003   0.00000   0.00003   1.89398
   A151       1.89779   0.00000   0.00003   0.00000   0.00003   1.89782
   A152       1.89335   0.00000   0.00007  -0.00000   0.00007   1.89342
   A153       1.92392  -0.00001   0.00007  -0.00004   0.00003   1.92395
   A154       1.91400  -0.00000  -0.00005   0.00003  -0.00002   1.91398
   A155       1.94487   0.00001  -0.00016   0.00006  -0.00010   1.94477
   A156       1.89240   0.00000   0.00008  -0.00003   0.00005   1.89245
   A157       1.89367  -0.00000   0.00003  -0.00002   0.00002   1.89369
   A158       1.89393  -0.00000   0.00003  -0.00000   0.00003   1.89396
    D1        2.52309  -0.00001   0.00013  -0.00000   0.00012   2.52321
    D2        0.39921   0.00000   0.00006   0.00002   0.00009   0.39929
    D3       -1.71969  -0.00001   0.00020   0.00007   0.00027  -1.71942
    D4        0.95926   0.00000   0.00008   0.00025   0.00033   0.95959
    D5       -1.20407   0.00000   0.00017   0.00027   0.00043  -1.20364
    D6        3.04308   0.00000   0.00011   0.00030   0.00040   3.04348
    D7       -2.91334  -0.00000   0.00035  -0.00008   0.00028  -2.91307
    D8        0.28749   0.00000   0.00014   0.00011   0.00025   0.28774
    D9        1.66931  -0.00000  -0.00003  -0.00017  -0.00020   1.66912
   D10       -0.51284  -0.00000  -0.00004  -0.00023  -0.00027  -0.51311
   D11       -2.57857  -0.00000   0.00015  -0.00019  -0.00004  -2.57861
   D12       -2.59100   0.00000   0.00051  -0.00081  -0.00030  -2.59130
   D13        1.44349  -0.00000   0.00056  -0.00083  -0.00027   1.44323
   D14       -0.60514  -0.00000   0.00059  -0.00079  -0.00020  -0.60533
   D15        1.03430   0.00001  -0.00157  -0.00039  -0.00196   1.03234
   D16       -1.09467   0.00001  -0.00159  -0.00037  -0.00196  -1.09664
   D17        3.10858   0.00001  -0.00159  -0.00038  -0.00197   3.10660
   D18        3.12207   0.00000   0.00063   0.00003   0.00065   3.12272
   D19       -1.08242  -0.00001   0.00069  -0.00002   0.00066  -1.08176
   D20        1.01532  -0.00000   0.00064   0.00002   0.00067   1.01599
   D21       -1.54736  -0.00001  -0.00169  -0.00082  -0.00251  -1.54987
   D22        0.39948  -0.00001  -0.00154  -0.00086  -0.00240   0.39708
   D23        2.45826  -0.00001  -0.00155  -0.00074  -0.00229   2.45597
   D24       -2.84511  -0.00002  -0.00555  -0.00258  -0.00813  -2.85324
   D25        1.35046  -0.00002  -0.00567  -0.00262  -0.00829   1.34217
   D26       -0.77235  -0.00002  -0.00588  -0.00268  -0.00856  -0.78091
   D27        2.73773  -0.00001   0.00003  -0.00003   0.00000   2.73773
   D28       -1.39324   0.00000  -0.00004  -0.00002  -0.00006  -1.39330
   D29        0.68432   0.00001  -0.00011   0.00006  -0.00005   0.68427
   D30       -3.11711  -0.00000  -0.00004  -0.00001  -0.00004  -3.11715
   D31        1.08636  -0.00000  -0.00005  -0.00001  -0.00006   1.08630
   D32       -1.03750   0.00000  -0.00008   0.00001  -0.00007  -1.03757
   D33        0.97451  -0.00000  -0.00030   0.00000  -0.00029   0.97422
   D34        3.08025  -0.00000  -0.00034   0.00002  -0.00032   3.07994
   D35       -1.17155  -0.00000  -0.00024  -0.00002  -0.00026  -1.17180
   D36       -2.99717   0.00001  -0.00244   0.00028  -0.00217  -2.99934
   D37        1.20821   0.00000  -0.00234   0.00026  -0.00208   1.20613
   D38       -0.92180   0.00000  -0.00240   0.00027  -0.00212  -0.92393
   D39       -0.64838   0.00001  -0.00031   0.00024  -0.00008  -0.64846
   D40       -2.64383  -0.00000  -0.00030   0.00022  -0.00008  -2.64390
   D41        1.50152  -0.00001  -0.00014   0.00017   0.00003   1.50155
   D42        2.79464   0.00000  -0.00057  -0.00006  -0.00063   2.79401
   D43        0.79919  -0.00000  -0.00056  -0.00007  -0.00063   0.79856
   D44       -1.33865  -0.00001  -0.00040  -0.00012  -0.00053  -1.33918
   D45       -0.35298  -0.00000   0.00001  -0.00016  -0.00015  -0.35313
   D46        1.71793  -0.00001   0.00000  -0.00022  -0.00021   1.71772
   D47       -2.37959  -0.00001  -0.00007  -0.00024  -0.00031  -2.37991
   D48        2.48078   0.00000   0.00025   0.00014   0.00040   2.48117
   D49       -1.73150  -0.00000   0.00025   0.00009   0.00034  -1.73116
   D50        0.45416  -0.00000   0.00018   0.00006   0.00024   0.45440
   D51        1.24550  -0.00001  -0.00010   0.00014   0.00004   1.24554
   D52       -2.86982  -0.00000  -0.00010   0.00015   0.00005  -2.86977
   D53       -0.68395  -0.00000  -0.00006   0.00017   0.00011  -0.68384
   D54       -1.59779  -0.00000  -0.00036  -0.00014  -0.00051  -1.59830
   D55        0.57008   0.00000  -0.00036  -0.00013  -0.00049   0.56958
   D56        2.75595   0.00000  -0.00033  -0.00011  -0.00044   2.75551
   D57       -0.57803  -0.00000   0.00007  -0.00011  -0.00004  -0.57807
   D58       -2.58236   0.00000   0.00001  -0.00006  -0.00005  -2.58241
   D59        1.49268   0.00000   0.00008  -0.00007   0.00001   1.49270
   D60        1.43544  -0.00000   0.00005  -0.00010  -0.00005   1.43539
   D61       -0.56889   0.00000  -0.00002  -0.00005  -0.00006  -0.56895
   D62       -2.77703   0.00000   0.00006  -0.00006   0.00000  -2.77703
   D63       -2.61802  -0.00000   0.00008  -0.00009  -0.00000  -2.61802
   D64        1.66084   0.00000   0.00002  -0.00004  -0.00002   1.66082
   D65       -0.54731   0.00000   0.00009  -0.00005   0.00005  -0.54726
   D66        0.70602   0.00001  -0.00011   0.00021   0.00009   0.70611
   D67       -1.44798   0.00001  -0.00002   0.00019   0.00017  -1.44781
   D68        2.73819   0.00000  -0.00011   0.00019   0.00008   2.73827
   D69       -1.31035   0.00000  -0.00009   0.00018   0.00009  -1.31025
   D70        2.81884   0.00000  -0.00000   0.00017   0.00017   2.81901
   D71        0.72182   0.00000  -0.00009   0.00017   0.00008   0.72190
   D72        2.73960  -0.00000  -0.00006   0.00014   0.00007   2.73967
   D73        0.58560  -0.00000   0.00003   0.00012   0.00014   0.58575
   D74       -1.51142  -0.00001  -0.00006   0.00012   0.00006  -1.51136
   D75        2.85733   0.00000   0.00018   0.00008   0.00026   2.85759
   D76        0.81910   0.00000   0.00012   0.00008   0.00021   0.81930
   D77       -1.44897   0.00000   0.00020   0.00007   0.00027  -1.44871
   D78       -1.41124   0.00000   0.00026   0.00006   0.00032  -1.41092
   D79        2.83371   0.00000   0.00020   0.00007   0.00027   2.83398
   D80        0.56564   0.00000   0.00028   0.00005   0.00033   0.56597
   D81        0.73021  -0.00000   0.00024   0.00009   0.00034   0.73055
   D82       -1.30802   0.00000   0.00019   0.00010   0.00029  -1.30773
   D83        2.70709  -0.00000   0.00026   0.00009   0.00035   2.70744
   D84        3.02674   0.00001  -0.00002   0.00017   0.00015   3.02689
   D85        0.84607  -0.00000   0.00017   0.00007   0.00024   0.84631
   D86       -1.32049   0.00000  -0.00011   0.00007  -0.00004  -1.32053
   D87        0.92639   0.00000  -0.00001   0.00016   0.00016   0.92655
   D88       -1.25428  -0.00000   0.00018   0.00007   0.00025  -1.25403
   D89        2.86234  -0.00000  -0.00010   0.00007  -0.00003   2.86231
   D90       -1.19251   0.00001  -0.00008   0.00018   0.00010  -1.19242
   D91        2.91000  -0.00000   0.00011   0.00008   0.00019   2.91019
   D92        0.74344   0.00000  -0.00018   0.00008  -0.00009   0.74335
   D93        2.90913  -0.00000   0.00007  -0.00002   0.00005   2.90918
   D94       -1.27467   0.00000   0.00006   0.00014   0.00019  -1.27448
   D95        0.81317  -0.00000   0.00015   0.00003   0.00018   0.81335
   D96       -1.26010  -0.00000   0.00014  -0.00003   0.00011  -1.25999
   D97        0.83929   0.00000   0.00013   0.00012   0.00025   0.83954
   D98        2.92713  -0.00000   0.00022   0.00002   0.00024   2.92737
   D99        0.84442   0.00000   0.00016  -0.00007   0.00009   0.84451
   D100       2.94381   0.00000   0.00014   0.00009   0.00023   2.94403
   D101      -1.25154  -0.00000   0.00024  -0.00002   0.00021  -1.25132
   D102       1.17756   0.00000   0.00006   0.00013   0.00019   1.17775
   D103      -2.91522  -0.00000   0.00000   0.00013   0.00013  -2.91510
   D104      -0.85591   0.00000  -0.00000   0.00015   0.00015  -0.85576
   D105      -0.96110   0.00000   0.00005   0.00014   0.00019  -0.96091
   D106       1.22930  -0.00000  -0.00000   0.00013   0.00013   1.22943
   D107      -2.99458   0.00000  -0.00001   0.00016   0.00015  -2.99442
   D108      -2.97914   0.00000  -0.00004   0.00017   0.00014  -2.97901
   D109      -0.78874   0.00000  -0.00009   0.00017   0.00007  -0.78867
   D110       1.27057   0.00000  -0.00010   0.00019   0.00010   1.27067
   D111      -1.02685   0.00001   0.00017   0.00027   0.00044  -1.02641
   D112      -3.10910   0.00001   0.00005   0.00032   0.00037  -3.10873
   D113       1.07677   0.00001   0.00015   0.00026   0.00041   1.07718
   D114       1.11633  -0.00000   0.00031   0.00023   0.00054   1.11687
   D115      -0.96592   0.00000   0.00019   0.00028   0.00047  -0.96545
   D116      -3.06323  -0.00000   0.00029   0.00022   0.00051  -3.06272
   D117      -3.13735   0.00000   0.00034   0.00021   0.00055  -3.13680
   D118       1.06359   0.00001   0.00023   0.00026   0.00048   1.06407
   D119      -1.03373  -0.00000   0.00032   0.00020   0.00053  -1.03321
   D120       3.06700   0.00000   0.00010   0.00003   0.00013   3.06713
   D121      -1.13301   0.00001   0.00003   0.00006   0.00009  -1.13292
   D122       0.99524   0.00001   0.00017   0.00003   0.00020   0.99544
   D123      -1.11131  -0.00000   0.00008   0.00004   0.00012  -1.11119
   D124       0.97186   0.00000   0.00000   0.00008   0.00008   0.97194
   D125       3.10011   0.00000   0.00015   0.00004   0.00019   3.10030
   D126       0.85713   0.00000   0.00004   0.00005   0.00009   0.85722
   D127       2.94030   0.00000  -0.00004   0.00009   0.00005   2.94035
   D128      -1.21463   0.00001   0.00010   0.00005   0.00016  -1.21447
   D129      -0.89754  -0.00001  -0.00005   0.00006   0.00001  -0.89753
   D130      -3.06788  -0.00000  -0.00010   0.00005  -0.00005  -3.06792
   D131       1.20108  -0.00000   0.00013   0.00001   0.00014   1.20122
   D132      -3.05131  -0.00000  -0.00001   0.00003   0.00003  -3.05129
   D133       1.06153   0.00000  -0.00005   0.00003  -0.00003   1.06151
   D134      -0.95269  -0.00000   0.00017  -0.00001   0.00016  -0.95253
   D135       1.25043  -0.00001   0.00002   0.00002   0.00004   1.25047
   D136      -0.91991  -0.00000  -0.00003   0.00002  -0.00001  -0.91992
   D137      -2.93414  -0.00000   0.00020  -0.00002   0.00017  -2.93396
   D138       1.57134  -0.00000  -0.00007  -0.00003  -0.00010   1.57124
   D139      -0.51981  -0.00000  -0.00017   0.00006  -0.00011  -0.51991
   D140      -2.65715  -0.00001  -0.00013  -0.00003  -0.00016  -2.65730
   D141      -1.50903   0.00001  -0.00030   0.00017  -0.00013  -1.50916
   D142       2.68301   0.00001  -0.00039   0.00026  -0.00013   2.68287
   D143       0.54567   0.00000  -0.00035   0.00017  -0.00019   0.54548
   D144       1.17350   0.00000  -0.00003  -0.00005  -0.00008   1.17342
   D145      -0.95472  -0.00000   0.00002  -0.00006  -0.00004  -0.95476
   D146      -3.02335   0.00000  -0.00004  -0.00005  -0.00009  -3.02344
   D147      -3.05151  -0.00000   0.00011  -0.00008   0.00004  -3.05147
   D148       1.10345  -0.00000   0.00017  -0.00009   0.00008   1.10353
   D149      -0.96518  -0.00000   0.00010  -0.00007   0.00003  -0.96515
   D150      -0.95459  -0.00000   0.00013  -0.00009   0.00005  -0.95455
   D151      -3.08282  -0.00000   0.00019  -0.00010   0.00009  -3.08273
   D152       1.13174  -0.00000   0.00013  -0.00009   0.00004   1.13178
   D153       0.83603   0.00000   0.00002  -0.00011  -0.00009   0.83594
   D154      -1.32135  -0.00000   0.00004  -0.00012  -0.00008  -1.32143
   D155       2.91456   0.00000   0.00001  -0.00016  -0.00015   2.91441
   D156      -1.19700  -0.00000   0.00004  -0.00014  -0.00010  -1.19710
   D157       2.92881  -0.00001   0.00007  -0.00015  -0.00009   2.92872
   D158       0.88153  -0.00000   0.00004  -0.00020  -0.00016   0.88137
   D159       2.98028   0.00000  -0.00010  -0.00008  -0.00018   2.98010
   D160       0.82290  -0.00000  -0.00007  -0.00009  -0.00016   0.82273
   D161      -1.22438   0.00000  -0.00010  -0.00013  -0.00024  -1.22462
   D162      -0.84436  -0.00000  -0.00000   0.00018   0.00018  -0.84418
   D163       1.13143  -0.00001   0.00010   0.00010   0.00020   1.13163
   D164      -2.92746  -0.00001   0.00002   0.00010   0.00012  -2.92734
   D165      -2.92900   0.00000   0.00012   0.00010   0.00022  -2.92878
   D166      -0.95321  -0.00000   0.00022   0.00002   0.00024  -0.95297
   D167       1.27108  -0.00000   0.00014   0.00002   0.00017   1.27125
   D168       1.21146   0.00001   0.00004   0.00013   0.00017   1.21162
   D169      -3.09594   0.00000   0.00014   0.00006   0.00019  -3.09575
   D170      -0.87164  -0.00000   0.00006   0.00005   0.00012  -0.87153
   D171       1.22841   0.00001   0.00042   0.00008   0.00050   1.22891
   D172      -0.78662   0.00000   0.00027   0.00007   0.00034  -0.78627
   D173      -2.84947  -0.00000   0.00032  -0.00002   0.00030  -2.84916
   D174      -3.01030   0.00001   0.00032   0.00024   0.00056  -3.00974
   D175       1.25786   0.00000   0.00017   0.00023   0.00040   1.25826
   D176      -0.80499  -0.00000   0.00022   0.00014   0.00036  -0.80463
   D177      -0.82992   0.00001   0.00042   0.00019   0.00062  -0.82931
   D178      -2.84495  -0.00000   0.00028   0.00018   0.00046  -2.84449
   D179       1.37538  -0.00000   0.00032   0.00009   0.00042   1.37580
   D180       1.60891   0.00000  -0.00005  -0.00005  -0.00010   1.60880
   D181      -2.70723   0.00000  -0.00007  -0.00004  -0.00011  -2.70734
   D182      -0.53731  -0.00000  -0.00000  -0.00008  -0.00008  -0.53739
   D183      -0.40120   0.00000  -0.00011  -0.00003  -0.00014  -0.40133
   D184       1.56585  -0.00000  -0.00013  -0.00001  -0.00014   1.56571
   D185      -2.54742  -0.00000  -0.00006  -0.00005  -0.00011  -2.54752
   D186      -2.62456   0.00001  -0.00007  -0.00001  -0.00008  -2.62464
   D187      -0.65751   0.00001  -0.00009  -0.00000  -0.00009  -0.65760
   D188       1.51241   0.00000  -0.00002  -0.00004  -0.00006   1.51235
   D189      -0.38997  -0.00000   0.00007   0.00013   0.00019  -0.38978
   D190       1.68251  -0.00000   0.00018   0.00007   0.00025   1.68276
   D191      -2.51107  -0.00001   0.00010   0.00006   0.00016  -2.51091
   D192      -2.39728   0.00000   0.00007   0.00015   0.00022  -2.39706
   D193      -0.32480   0.00000   0.00019   0.00009   0.00028  -0.32452
   D194       1.76480  -0.00001   0.00010   0.00009   0.00019   1.76499
   D195       2.00377   0.00001  -0.00002   0.00017   0.00015   2.00393
   D196      -2.20693   0.00000   0.00010   0.00011   0.00021  -2.20672
   D197      -0.11732  -0.00000   0.00001   0.00010   0.00012  -0.11720
   D198       2.99100  -0.00000  -0.00009  -0.00009  -0.00018   2.99082
   D199       0.91164  -0.00001  -0.00009  -0.00009  -0.00018   0.91146
   D200      -1.24159   0.00000  -0.00034  -0.00001  -0.00035  -1.24194
   D201      -1.30592  -0.00000  -0.00012  -0.00008  -0.00021  -1.30612
   D202       2.89791  -0.00000  -0.00012  -0.00009  -0.00021   2.89770
   D203       0.74468   0.00000  -0.00037  -0.00001  -0.00038   0.74430
   D204       0.63047   0.00000  -0.00003  -0.00007  -0.00009   0.63037
   D205      -1.44889   0.00000  -0.00002  -0.00007  -0.00009  -1.44899
   D206       2.68107   0.00001  -0.00027   0.00001  -0.00027   2.68080
   D207      -0.96250  -0.00000  -0.00016   0.00018   0.00002  -0.96248
   D208       1.18705  -0.00000  -0.00022   0.00017  -0.00005   1.18701
   D209      -3.07629  -0.00000  -0.00017   0.00017  -0.00000  -3.07629
   D210       1.08964  -0.00000  -0.00002   0.00014   0.00013   1.08977
   D211      -3.04399  -0.00000  -0.00008   0.00013   0.00006  -3.04393
   D212      -1.02415  -0.00000  -0.00003   0.00013   0.00010  -1.02404
   D213      -3.03320   0.00000  -0.00003   0.00013   0.00010  -3.03310
   D214      -0.88365   0.00000  -0.00009   0.00012   0.00003  -0.88362
   D215       1.13620   0.00000  -0.00004   0.00012   0.00008   1.13627
   D216       1.03631   0.00000  -0.00001  -0.00010  -0.00012   1.03619
   D217      -1.08343   0.00000   0.00004  -0.00022  -0.00017  -1.08361
   D218      -3.13755   0.00001  -0.00012  -0.00013  -0.00025  -3.13780
   D219      -1.00742  -0.00000  -0.00008  -0.00007  -0.00015  -1.00758
   D220      -3.12716   0.00000  -0.00003  -0.00018  -0.00021  -3.12737
   D221       1.10191   0.00000  -0.00019  -0.00009  -0.00029   1.10162
   D222      -3.13241  -0.00000  -0.00009  -0.00001  -0.00011  -3.13251
   D223       1.03104   0.00000  -0.00004  -0.00013  -0.00016   1.03087
   D224      -1.02308   0.00000  -0.00020  -0.00004  -0.00024  -1.02332
   D225      -1.11365   0.00000  -0.00019  -0.00004  -0.00023  -1.11388
   D226       1.05016  -0.00000  -0.00026  -0.00006  -0.00032   1.04984
   D227       3.09240  -0.00000  -0.00022  -0.00009  -0.00031   3.09210
   D228       0.92460   0.00000  -0.00026  -0.00002  -0.00027   0.92433
   D229       3.08841   0.00000  -0.00033  -0.00004  -0.00036   3.08804
   D230      -1.15253  -0.00000  -0.00029  -0.00007  -0.00035  -1.15289
   D231       3.07660   0.00000  -0.00023  -0.00010  -0.00033   3.07626
   D232      -1.04278  -0.00000  -0.00030  -0.00013  -0.00042  -1.04321
   D233       0.99947  -0.00000  -0.00026  -0.00016  -0.00041   0.99905
   D234       2.36421   0.00000  -0.00062  -0.00032  -0.00094   2.36327
   D235      -1.81355   0.00000  -0.00072  -0.00021  -0.00093  -1.81448
   D236       0.25227   0.00000  -0.00063  -0.00027  -0.00089   0.25137
   D237       0.11846   0.00000  -0.00036  -0.00020  -0.00056   0.11790
   D238       2.22389   0.00000  -0.00046  -0.00010  -0.00056   2.22333
   D239      -1.99349  -0.00000  -0.00037  -0.00015  -0.00051  -1.99400
   D240      -1.87166   0.00000  -0.00047  -0.00022  -0.00070  -1.87235
   D241       0.23377   0.00000  -0.00057  -0.00012  -0.00069   0.23308
   D242       2.29958   0.00000  -0.00048  -0.00017  -0.00065   2.29893
   D243      -0.45244  -0.00000  -0.00002  -0.00010  -0.00012  -0.45255
   D244      -2.52665  -0.00000   0.00005  -0.00010  -0.00005  -2.52671
   D245       1.62632   0.00000  -0.00002  -0.00009  -0.00010   1.62622
   D246      -2.59222   0.00000  -0.00008  -0.00009  -0.00017  -2.59239
   D247       1.61675   0.00000  -0.00001  -0.00010  -0.00011   1.61664
   D248      -0.51347   0.00000  -0.00007  -0.00008  -0.00016  -0.51362
   D249       1.62778  -0.00001  -0.00006  -0.00014  -0.00020   1.62758
   D250      -0.44644  -0.00001   0.00000  -0.00014  -0.00014  -0.44658
   D251      -2.57665  -0.00000  -0.00006  -0.00013  -0.00019  -2.57684
   D252      -1.75543   0.00000  -0.00008  -0.00009  -0.00017  -1.75559
   D253       0.33241   0.00000  -0.00010  -0.00012  -0.00022   0.33219
   D254       2.44890  -0.00000   0.00005  -0.00018  -0.00013   2.44877
   D255       2.56048  -0.00000  -0.00003  -0.00009  -0.00012   2.56037
   D256      -1.63486  -0.00000  -0.00005  -0.00012  -0.00017  -1.63503
   D257       0.48162  -0.00001   0.00010  -0.00017  -0.00008   0.48155
   D258       0.39787   0.00000  -0.00001  -0.00011  -0.00012   0.39774
   D259       2.48570  -0.00000  -0.00003  -0.00014  -0.00017   2.48553
   D260      -1.68099  -0.00001   0.00012  -0.00020  -0.00008  -1.68107
         Item               Value     Threshold  Converged?
 Maximum Force            0.000043     0.000450     YES
 RMS     Force            0.000008     0.000300     YES
 Maximum Displacement     0.022554     0.001800     NO 
 RMS     Displacement     0.001705     0.001200     NO 
 Predicted change in Energy=-2.567580D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C25H39NO9
 Framework group  C1[X(C25H39NO9)]
 Deg. of freedom   216
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -0.332337   -2.501148    1.473727
      2          1           0       -0.970440   -3.090433    1.031517
      3          8           0        5.269914   -1.118232   -0.823408
      4          1           0        5.368149   -0.927218    0.127196
      5          8           0        2.180914    0.649598    1.611221
      6          8           0        0.788377    3.391009   -0.168491
      7          8           0       -1.758765   -2.583021   -0.738765
      8          1           0       -0.989791   -2.751321   -1.313412
      9          8           0        0.895611   -2.522558   -1.207637
     10          8           0       -4.649918    0.298911    1.194636
     11          8           0       -3.869879   -0.493931   -1.903486
     12          8           0        4.189418   -0.222615    1.554454
     13          7           0       -0.067264   -0.189448    1.517783
     14          6           0       -2.805991   -1.060208    0.689455
     15          1           0       -3.615737   -1.581398    0.165359
     16          1           0       -2.691321   -1.544473    1.669818
     17          6           0        0.784521    1.012635   -0.413023
     18          6           0       -0.437041   -0.237351    2.927955
     19          1           0       -1.346742   -0.843072    3.028223
     20          1           0       -0.712939    0.792030    3.219738
     21          6           0       -2.807570    0.371245   -1.648712
     22          1           0       -2.674183    1.037586   -2.528374
     23          6           0        3.184129    0.089498    0.950339
     24          6           0        2.962761    2.457449   -0.659827
     25          1           0        3.198639    2.612182    0.405696
     26          1           0        3.330723    3.347472   -1.196585
     27          6           0       -0.244591   -1.359032    0.662476
     28          6           0       -1.558388   -1.283035   -0.179904
     29          6           0       -0.650793    1.058409   -1.011784
     30          1           0       -0.491089    1.472394   -2.020186
     31          6           0        0.783025    0.847453    1.106789
     32          1           0        0.517852    1.778223    1.621675
     33          6           0        3.059253   -0.067120   -0.564963
     34          6           0        1.029257   -1.519545   -0.220107
     35          1           0        1.769844   -1.867120    0.521267
     36          6           0       -1.688211    1.985299   -0.311954
     37          1           0       -1.427910    2.205951    0.731732
     38          1           0       -1.740971    2.954013   -0.829837
     39          6           0        3.638801    1.210791   -1.199971
     40          1           0        4.723800    1.239077   -1.022922
     41          1           0        3.491421    1.137661   -2.293344
     42          6           0       -3.027837    1.238237   -0.405175
     43          1           0       -3.875558    1.926275   -0.542291
     44          6           0        1.562179   -0.230096   -0.901486
     45          1           0        1.448890   -0.348756   -1.991133
     46          6           0       -3.281402    0.379078    0.858821
     47          1           0       -2.748123    0.853821    1.705607
     48          6           0        3.896133   -1.275417   -1.040826
     49          1           0        3.536664   -2.201785   -0.556844
     50          1           0        3.744098   -1.391730   -2.127210
     51          6           0        1.454016    2.352848   -0.844039
     52          1           0        1.261757    2.439191   -1.932669
     53          6           0       -1.428806   -0.245629   -1.311803
     54          1           0       -0.976458   -0.752580   -2.178141
     55          6           0       -3.738225   -1.246801   -3.076205
     56          1           0       -4.692852   -1.770737   -3.239490
     57          1           0       -2.931757   -1.998646   -2.990765
     58          1           0       -3.533888   -0.597293   -3.952470
     59          6           0        1.259077   -3.839703   -0.850431
     60          1           0        1.378724   -4.401483   -1.788959
     61          1           0        0.491966   -4.332527   -0.228696
     62          1           0        2.216172   -3.852869   -0.298991
     63          6           0       -5.148399    1.413673    1.872467
     64          1           0       -6.208722    1.217859    2.097124
     65          1           0       -5.086981    2.342720    1.269775
     66          1           0       -4.607506    1.586698    2.826216
     67          6           0        0.717733    4.610398   -0.850075
     68          1           0        0.196465    4.498988   -1.822658
     69          1           0        1.717563    5.049161   -1.035141
     70          1           0        0.143173    5.305171   -0.218497
     71          6           0        0.631058   -0.773565    3.880556
     72          1           0        0.916613   -1.798410    3.594771
     73          1           0        0.232854   -0.796415    4.910362
     74          1           0        1.533637   -0.143243    3.868618
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.1879457           0.1082858           0.0972891
 Standard basis: def2SVPP (5D, 7F)
 There are   603 symmetry adapted cartesian basis functions of A   symmetry.
 There are   568 symmetry adapted basis functions of A   symmetry.
   568 basis functions,  1031 primitive gaussians,   603 cartesian basis functions
   134 alpha electrons      134 beta electrons
       nuclear repulsion energy      4769.0923480508 Hartrees.
 NAtoms=   74 NActive=   74 NUniq=   74 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Nuclear repulsion after empirical dispersion term =     4768.9954487168 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : C-PCM.
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : On-the-fly selection.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   74.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Chloroform, Eps=   4.711300 Eps(inf)=   2.090627
 ------------------------------------------------------------------------------
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   41616 NPrTT=  166748 LenC2=   38216 LenP2D=  100312.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   568 RedAO= T EigKep=  3.05D-04  NBF=   568
 NBsUse=   568 1.00D-06 EigRej= -1.00D+00 NBFU=   568
 Initial guess from the checkpoint file:  "checkpoint.chk"
 B after Tr=    -0.000000    0.000000   -0.000000
         Rot=    1.000000    0.000158   -0.000019   -0.000010 Ang=   0.02 deg.
 ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor= 4639 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor= 4639 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Inv3:  Mode=1 IEnd=    42255027.
 Iteration    1 A*A^-1 deviation from unit magnitude is 9.77D-15 for   3752.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.77D-15 for   3750    948.
 Iteration    1 A^-1*A deviation from unit magnitude is 9.77D-15 for   3752.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.19D-15 for   3022   2680.
 Error on total polarization charges =  0.00895
 SCF Done:  E(RwB97XD) =  -1706.07876781     A.U. after    7 cycles
            NFock=  7  Conv=0.59D-08     -V/T= 2.0094
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   41616 NPrTT=  166748 LenC2=   38216 LenP2D=  100312.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8          -0.000014139    0.000011005    0.000039025
      2        1           0.000022498    0.000007623   -0.000020079
      3        8           0.000017525   -0.000010819   -0.000015999
      4        1          -0.000004375    0.000019646    0.000018788
      5        8           0.000025727   -0.000015310    0.000019603
      6        8           0.000024750    0.000008204   -0.000024245
      7        8           0.000036815    0.000053493    0.000038073
      8        1          -0.000034043   -0.000051440   -0.000029595
      9        8          -0.000006857   -0.000062598   -0.000051111
     10        8          -0.000028467   -0.000016574    0.000019854
     11        8          -0.000031701   -0.000006727    0.000010065
     12        8          -0.000026513   -0.000001656    0.000021141
     13        7           0.000037507   -0.000018320    0.000028113
     14        6           0.000017493    0.000030855   -0.000005677
     15        1          -0.000021872   -0.000015925    0.000011053
     16        1          -0.000001011    0.000027114    0.000007126
     17        6           0.000020279    0.000009016   -0.000005019
     18        6           0.000024471    0.000020043   -0.000013544
     19        1          -0.000029038   -0.000018349    0.000011215
     20        1          -0.000007870    0.000005291   -0.000005595
     21        6           0.000007900   -0.000018400    0.000018772
     22        1          -0.000000847    0.000014791   -0.000002035
     23        6          -0.000013036    0.000014326   -0.000053246
     24        6           0.000035167    0.000014688    0.000012246
     25        1           0.000000161   -0.000017742   -0.000010342
     26        1          -0.000020263    0.000023321   -0.000013854
     27        6          -0.000010621   -0.000017237   -0.000029973
     28        6           0.000015998   -0.000013065   -0.000017464
     29        6           0.000010137    0.000019360   -0.000026087
     30        1          -0.000000964    0.000029279    0.000000841
     31        6          -0.000047618   -0.000010232   -0.000014457
     32        1           0.000005660    0.000030693    0.000000320
     33        6          -0.000012555   -0.000024777    0.000020192
     34        6          -0.000018629    0.000032395    0.000094046
     35        1           0.000033371    0.000009244   -0.000018330
     36        6           0.000000111    0.000048940    0.000018783
     37        1           0.000000686   -0.000029113   -0.000026563
     38        1           0.000002962   -0.000009652    0.000004510
     39        6           0.000002186   -0.000004326   -0.000005446
     40        1          -0.000001748   -0.000005916   -0.000005046
     41        1          -0.000004303    0.000007801    0.000013328
     42        6          -0.000009761   -0.000033798    0.000016140
     43        1          -0.000005793    0.000012383   -0.000002251
     44        6           0.000015584   -0.000001561    0.000001632
     45        1          -0.000009182    0.000016298   -0.000004120
     46        6           0.000020592    0.000000680    0.000031323
     47        1          -0.000001901   -0.000007356   -0.000054227
     48        6          -0.000004128   -0.000022629   -0.000010252
     49        1          -0.000003240   -0.000004778    0.000008033
     50        1          -0.000001824    0.000010393    0.000004123
     51        6          -0.000043086   -0.000054682    0.000013420
     52        1          -0.000003550    0.000032096    0.000013204
     53        6           0.000061448   -0.000051107    0.000017495
     54        1          -0.000024552    0.000019266   -0.000004874
     55        6          -0.000005281   -0.000018252   -0.000030281
     56        1           0.000006265   -0.000019302    0.000004722
     57        1           0.000034643    0.000006933    0.000014050
     58        1          -0.000009758    0.000024845    0.000004654
     59        6          -0.000022470    0.000047066   -0.000038251
     60        1           0.000014649    0.000006449    0.000007396
     61        1          -0.000015541   -0.000037960    0.000016231
     62        1           0.000006930   -0.000011897   -0.000012806
     63        6           0.000010787    0.000002599    0.000020563
     64        1          -0.000004480   -0.000010317    0.000008797
     65        1          -0.000019579    0.000030570   -0.000009667
     66        1           0.000015656   -0.000013884   -0.000028389
     67        6          -0.000019127   -0.000019341    0.000017984
     68        1          -0.000007422    0.000014968    0.000021251
     69        1           0.000022605    0.000028232   -0.000022763
     70        1          -0.000011812   -0.000015440    0.000003212
     71        6           0.000033160   -0.000006414    0.000015801
     72        1          -0.000005449    0.000000073   -0.000013919
     73        1          -0.000007665   -0.000003915   -0.000015057
     74        1          -0.000011650    0.000010829   -0.000006562
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000094046 RMS     0.000022324

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000080967 RMS     0.000012143
 Search for a local minimum.
 Step number  20 out of a maximum of  444
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    6    7    8    9   10
                                                     11   12   13   14   15
                                                     16   17   18   19   20
 DE= -2.52D-07 DEPred=-2.57D-07 R= 9.80D-01
 Trust test= 9.80D-01 RLast= 1.65D-02 DXMaxT set to 1.11D+00
 ITU=  0  0  0  0  1  1  1  1  0  1  0  1  1  0  1  1  0  0  1  0
     Eigenvalues ---    0.00055   0.00287   0.00349   0.00447   0.00593
     Eigenvalues ---    0.00647   0.00678   0.00725   0.00808   0.00902
     Eigenvalues ---    0.01128   0.01193   0.01256   0.01296   0.01330
     Eigenvalues ---    0.01364   0.01417   0.01434   0.01463   0.01537
     Eigenvalues ---    0.01581   0.01652   0.01916   0.02016   0.02329
     Eigenvalues ---    0.02357   0.02443   0.02713   0.03062   0.03170
     Eigenvalues ---    0.03274   0.03352   0.03774   0.03785   0.03987
     Eigenvalues ---    0.04043   0.04112   0.04129   0.04267   0.04398
     Eigenvalues ---    0.04516   0.04596   0.04644   0.04736   0.04788
     Eigenvalues ---    0.04855   0.04902   0.04998   0.05136   0.05305
     Eigenvalues ---    0.05351   0.05367   0.05396   0.05430   0.05561
     Eigenvalues ---    0.05582   0.05638   0.05679   0.05769   0.05815
     Eigenvalues ---    0.05865   0.05907   0.06108   0.06328   0.06567
     Eigenvalues ---    0.06891   0.07043   0.07126   0.07153   0.07308
     Eigenvalues ---    0.07423   0.07659   0.07840   0.07848   0.08109
     Eigenvalues ---    0.08122   0.08376   0.08698   0.08797   0.09017
     Eigenvalues ---    0.09135   0.09589   0.09858   0.09922   0.09948
     Eigenvalues ---    0.09990   0.10110   0.10208   0.10264   0.10426
     Eigenvalues ---    0.10434   0.10486   0.10492   0.10519   0.10743
     Eigenvalues ---    0.11113   0.11472   0.11812   0.12017   0.12190
     Eigenvalues ---    0.13053   0.13245   0.14198   0.14369   0.14870
     Eigenvalues ---    0.15076   0.15481   0.15942   0.15986   0.15991
     Eigenvalues ---    0.15997   0.16000   0.16000   0.16001   0.16002
     Eigenvalues ---    0.16003   0.16013   0.16022   0.16055   0.16128
     Eigenvalues ---    0.16322   0.16473   0.16615   0.17073   0.17739
     Eigenvalues ---    0.18060   0.19131   0.19201   0.19352   0.21325
     Eigenvalues ---    0.22034   0.22373   0.22660   0.23810   0.24148
     Eigenvalues ---    0.24310   0.24874   0.25066   0.25199   0.25272
     Eigenvalues ---    0.25639   0.25722   0.25814   0.26028   0.26309
     Eigenvalues ---    0.26521   0.26902   0.27151   0.27642   0.27842
     Eigenvalues ---    0.28133   0.28271   0.28409   0.28853   0.29523
     Eigenvalues ---    0.29786   0.30110   0.30717   0.31969   0.32749
     Eigenvalues ---    0.33932   0.35175   0.36928   0.38912   0.39502
     Eigenvalues ---    0.40080   0.40722   0.41247   0.41900   0.42117
     Eigenvalues ---    0.42405   0.42565   0.42747   0.44479   0.44843
     Eigenvalues ---    0.48867   0.51298   0.51318   0.51341   0.51378
     Eigenvalues ---    0.51386   0.51392   0.51399   0.51656   0.52153
     Eigenvalues ---    0.53262   0.53341   0.53354   0.53375   0.53380
     Eigenvalues ---    0.53383   0.53395   0.53417   0.53487   0.53566
     Eigenvalues ---    0.53665   0.54111   0.54537   0.55374   0.55416
     Eigenvalues ---    0.55432   0.55446   0.55455   0.55480   0.55485
     Eigenvalues ---    0.55504   0.55515   0.55527   0.55553   0.55592
     Eigenvalues ---    0.55700   0.60754   0.92153   0.98644   1.00950
     Eigenvalues ---    1.06628
 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:    20   19   18   17   16   15   14   13   12   11
 RFO step:  Lambda=-1.16288220D-06.
 DIIS inversion failure, remove point  10.
 DIIS inversion failure, remove point   9.
 DIIS inversion failure, remove point   8.
 DIIS inversion failure, remove point   7.
 DIIS inversion failure, remove point   6.
 DIIS inversion failure, remove point   5.
 DIIS inversion failure, remove point   4.
 RFO-DIIS uses    3 points instead of   10
 DidBck=F Rises=F RFO-DIIS coefs:    3.00000   -1.36634   -0.63366    0.00000    0.00000
                  RFO-DIIS coefs:    0.00000    0.00000    0.00000    0.00000    0.00000
 Iteration  1 RMS(Cart)=  0.00393218 RMS(Int)=  0.00003937
 Iteration  2 RMS(Cart)=  0.00004127 RMS(Int)=  0.00000007
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000007
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.84186   0.00003  -0.00022   0.00006  -0.00016   1.84170
    R2        2.65253   0.00001   0.00004  -0.00001   0.00004   2.65257
    R3        1.84167   0.00003  -0.00036   0.00008  -0.00028   1.84139
    R4        2.64511  -0.00001   0.00011  -0.00004   0.00008   2.64519
    R5        2.50481   0.00002  -0.00001  -0.00001  -0.00002   2.50479
    R6        2.83313  -0.00000  -0.00006   0.00004  -0.00003   2.83311
    R7        2.65721   0.00000   0.00005  -0.00005   0.00000   2.65721
    R8        2.64322  -0.00000   0.00010  -0.00004   0.00006   2.64328
    R9        1.84175   0.00007  -0.00044   0.00013  -0.00031   1.84144
   R10        2.70068  -0.00001   0.00004  -0.00000   0.00004   2.70072
   R11        2.67188   0.00008   0.00010   0.00012   0.00022   2.67210
   R12        2.66885   0.00003  -0.00002   0.00002  -0.00000   2.66885
   R13        2.66715  -0.00003   0.00024  -0.00007   0.00017   2.66731
   R14        2.63929  -0.00000   0.00011  -0.00004   0.00007   2.63936
   R15        2.63340  -0.00000   0.00012  -0.00004   0.00008   2.63348
   R16        2.64522   0.00001   0.00003  -0.00002   0.00000   2.64522
   R17        2.29349   0.00003  -0.00007   0.00003  -0.00004   2.29345
   R18        2.75642  -0.00001  -0.00002  -0.00001  -0.00002   2.75640
   R19        2.75856   0.00000  -0.00028   0.00003  -0.00025   2.75831
   R20        2.65039  -0.00001  -0.00010  -0.00003  -0.00012   2.65026
   R21        2.07182  -0.00002   0.00012  -0.00004   0.00008   2.07190
   R22        2.07764   0.00003  -0.00003   0.00001  -0.00001   2.07763
   R23        2.90425   0.00001  -0.00000   0.00002   0.00002   2.90427
   R24        2.88222  -0.00001  -0.00013   0.00003  -0.00010   2.88212
   R25        2.94017   0.00002  -0.00004   0.00000  -0.00004   2.94013
   R26        2.88894   0.00001  -0.00005   0.00001  -0.00004   2.88890
   R27        2.92006   0.00001  -0.00001  -0.00000  -0.00001   2.92005
   R28        2.94589   0.00000   0.00004  -0.00001   0.00003   2.94592
   R29        2.07397  -0.00003   0.00019  -0.00006   0.00013   2.07410
   R30        2.08802  -0.00001   0.00005  -0.00002   0.00003   2.08805
   R31        2.88814  -0.00002   0.00012  -0.00005   0.00007   2.88821
   R32        2.10058  -0.00001   0.00007  -0.00002   0.00005   2.10063
   R33        2.89478   0.00000  -0.00010   0.00002  -0.00008   2.89470
   R34        2.92452  -0.00001   0.00009  -0.00005   0.00004   2.92456
   R35        2.88842  -0.00000  -0.00004  -0.00003  -0.00007   2.88835
   R36        2.08292  -0.00002   0.00008  -0.00002   0.00006   2.08298
   R37        2.08354  -0.00003   0.00017  -0.00006   0.00011   2.08366
   R38        2.86774  -0.00001   0.00001  -0.00001   0.00000   2.86774
   R39        2.87908  -0.00002   0.00013  -0.00003   0.00010   2.87918
   R40        2.95272   0.00001   0.00002   0.00004   0.00006   2.95278
   R41        2.94422   0.00002   0.00036   0.00003   0.00039   2.94461
   R42        2.91177   0.00001  -0.00012   0.00000  -0.00011   2.91166
   R43        2.08193  -0.00003   0.00007  -0.00003   0.00004   2.08197
   R44        2.94283  -0.00001   0.00010  -0.00005   0.00005   2.94289
   R45        2.92501  -0.00003   0.00024  -0.00007   0.00017   2.92518
   R46        2.07161   0.00001  -0.00006   0.00001  -0.00005   2.07156
   R47        2.91053  -0.00001   0.00007  -0.00002   0.00005   2.91058
   R48        2.91596   0.00004  -0.00005   0.00004  -0.00000   2.91596
   R49        2.91949  -0.00001  -0.00009  -0.00003  -0.00012   2.91936
   R50        2.08634  -0.00003   0.00004  -0.00005  -0.00001   2.08633
   R51        2.93423  -0.00000   0.00037  -0.00004   0.00032   2.93455
   R52        2.07502  -0.00004   0.00016  -0.00005   0.00011   2.07513
   R53        2.07818   0.00001   0.00005  -0.00000   0.00004   2.07822
   R54        2.90391  -0.00003   0.00013  -0.00006   0.00007   2.90398
   R55        2.07816   0.00000   0.00002  -0.00000   0.00001   2.07817
   R56        2.08944  -0.00002   0.00007  -0.00002   0.00005   2.08949
   R57        2.07941  -0.00001   0.00002  -0.00001   0.00001   2.07942
   R58        2.92763   0.00000   0.00003  -0.00001   0.00002   2.92765
   R59        2.08234  -0.00001   0.00008  -0.00002   0.00005   2.08240
   R60        2.09309  -0.00005   0.00014  -0.00006   0.00009   2.09318
   R61        2.08865  -0.00001  -0.00001  -0.00001  -0.00001   2.08863
   R62        2.08459  -0.00001   0.00004  -0.00001   0.00003   2.08462
   R63        2.09541  -0.00003   0.00010  -0.00001   0.00008   2.09549
   R64        2.08055   0.00000  -0.00009   0.00002  -0.00007   2.08048
   R65        2.08083  -0.00001   0.00005  -0.00002   0.00004   2.08087
   R66        2.08980  -0.00003   0.00019  -0.00006   0.00013   2.08994
   R67        2.09705  -0.00003   0.00023  -0.00007   0.00016   2.09721
   R68        2.07934  -0.00001   0.00005  -0.00003   0.00002   2.07936
   R69        2.08546  -0.00004  -0.00002  -0.00007  -0.00008   2.08538
   R70        2.08752  -0.00001   0.00019  -0.00004   0.00015   2.08767
   R71        2.08136  -0.00001   0.00010  -0.00003   0.00007   2.08143
   R72        2.09592  -0.00004   0.00026  -0.00008   0.00018   2.09610
   R73        2.09763  -0.00004   0.00024  -0.00007   0.00017   2.09780
   R74        2.09585  -0.00002   0.00013  -0.00005   0.00008   2.09593
   R75        2.09276  -0.00004   0.00028  -0.00009   0.00020   2.09295
   R76        2.08017  -0.00001   0.00009  -0.00002   0.00006   2.08024
   R77        2.08172   0.00001  -0.00004   0.00002  -0.00002   2.08170
   R78        2.08692  -0.00001   0.00007  -0.00002   0.00005   2.08697
   R79        2.08050  -0.00001   0.00006  -0.00001   0.00005   2.08055
    A1        1.84487  -0.00001   0.00003  -0.00009  -0.00007   1.84480
    A2        1.84673  -0.00001   0.00013  -0.00003   0.00011   1.84684
    A3        2.20646   0.00001  -0.00028   0.00005  -0.00023   2.20623
    A4        2.01911  -0.00001   0.00005   0.00008   0.00012   2.01923
    A5        1.85149   0.00002  -0.00022   0.00006  -0.00016   1.85133
    A6        2.04949   0.00003  -0.00044   0.00007  -0.00038   2.04911
    A7        2.00007   0.00002  -0.00022   0.00008  -0.00014   1.99992
    A8        1.99917   0.00002  -0.00015   0.00004  -0.00011   1.99906
    A9        2.10522  -0.00004   0.00017  -0.00009   0.00009   2.10531
   A10        2.05023   0.00003  -0.00005   0.00002  -0.00002   2.05020
   A11        2.08782   0.00001   0.00020   0.00000   0.00020   2.08802
   A12        1.86910  -0.00000   0.00003  -0.00001   0.00001   1.86912
   A13        1.83406  -0.00001  -0.00002  -0.00008  -0.00010   1.83396
   A14        1.84572   0.00001  -0.00011   0.00001  -0.00010   1.84561
   A15        1.93465   0.00002  -0.00011   0.00009  -0.00002   1.93462
   A16        1.92745  -0.00000   0.00004   0.00001   0.00005   1.92751
   A17        2.04055  -0.00002   0.00016  -0.00002   0.00014   2.04069
   A18        1.96586   0.00000   0.00009   0.00003   0.00012   1.96598
   A19        1.94580   0.00001  -0.00012   0.00004  -0.00008   1.94573
   A20        1.83847  -0.00001  -0.00007  -0.00006  -0.00013   1.83835
   A21        1.80067  -0.00000   0.00014  -0.00004   0.00010   1.80077
   A22        1.94785   0.00001  -0.00016   0.00001  -0.00015   1.94770
   A23        1.96913  -0.00001   0.00012   0.00002   0.00014   1.96927
   A24        1.89292   0.00000   0.00016  -0.00002   0.00014   1.89306
   A25        1.86294   0.00001  -0.00012   0.00006  -0.00006   1.86288
   A26        2.02299  -0.00001  -0.00013  -0.00003  -0.00016   2.02283
   A27        1.85780   0.00000  -0.00004   0.00003  -0.00001   1.85779
   A28        1.90572  -0.00001   0.00020  -0.00009   0.00012   1.90584
   A29        1.91428   0.00000  -0.00008   0.00006  -0.00002   1.91426
   A30        1.89543  -0.00001   0.00002   0.00002   0.00004   1.89548
   A31        1.97163  -0.00000  -0.00000  -0.00002  -0.00003   1.97161
   A32        2.06177   0.00000   0.00001  -0.00005  -0.00004   2.06172
   A33        1.89694   0.00000  -0.00004   0.00003  -0.00001   1.89693
   A34        1.88002   0.00000  -0.00008   0.00003  -0.00005   1.87997
   A35        1.74871  -0.00000   0.00009  -0.00001   0.00009   1.74880
   A36        2.07991  -0.00000   0.00009   0.00003   0.00012   2.08003
   A37        2.06662  -0.00001   0.00003  -0.00004  -0.00001   2.06661
   A38        2.13506   0.00001  -0.00011  -0.00000  -0.00011   2.13495
   A39        1.86071  -0.00000   0.00016  -0.00004   0.00011   1.86083
   A40        1.94343  -0.00000  -0.00005   0.00001  -0.00004   1.94339
   A41        1.91606   0.00000  -0.00023   0.00008  -0.00015   1.91591
   A42        1.91898  -0.00001   0.00020  -0.00013   0.00008   1.91905
   A43        1.90398   0.00000  -0.00010   0.00006  -0.00003   1.90394
   A44        1.91954   0.00001   0.00002   0.00002   0.00004   1.91958
   A45        1.89746  -0.00000  -0.00012  -0.00010  -0.00022   1.89724
   A46        1.87402  -0.00001  -0.00015  -0.00003  -0.00018   1.87384
   A47        1.86992   0.00001   0.00026   0.00009   0.00036   1.87028
   A48        1.95957  -0.00001   0.00020  -0.00005   0.00015   1.95972
   A49        1.89140  -0.00001   0.00022  -0.00001   0.00020   1.89160
   A50        1.96826   0.00002  -0.00041   0.00010  -0.00030   1.96795
   A51        1.81241  -0.00001   0.00006  -0.00002   0.00004   1.81245
   A52        1.85925   0.00000   0.00001  -0.00001   0.00000   1.85925
   A53        1.91448   0.00001   0.00010   0.00002   0.00011   1.91459
   A54        1.96563  -0.00001   0.00000   0.00004   0.00004   1.96567
   A55        1.96730   0.00000  -0.00010   0.00000  -0.00010   1.96720
   A56        1.93700  -0.00000  -0.00006  -0.00003  -0.00008   1.93692
   A57        1.80244   0.00000  -0.00010   0.00000  -0.00009   1.80234
   A58        2.04780  -0.00002  -0.00014  -0.00003  -0.00017   2.04763
   A59        2.11006   0.00002   0.00001   0.00007   0.00008   2.11014
   A60        1.85902   0.00000   0.00021  -0.00005   0.00016   1.85918
   A61        1.78445  -0.00001   0.00008  -0.00006   0.00002   1.78447
   A62        1.82730   0.00001   0.00000   0.00004   0.00004   1.82735
   A63        1.94885   0.00002  -0.00040   0.00010  -0.00031   1.94854
   A64        1.92606  -0.00000   0.00007   0.00000   0.00008   1.92614
   A65        1.75134  -0.00001  -0.00020  -0.00002  -0.00021   1.75112
   A66        1.95174  -0.00001   0.00030  -0.00007   0.00023   1.95197
   A67        1.92136  -0.00002   0.00056  -0.00016   0.00040   1.92177
   A68        1.95565   0.00002  -0.00040   0.00015  -0.00025   1.95541
   A69        1.86814   0.00001  -0.00002   0.00005   0.00003   1.86817
   A70        1.88209  -0.00000   0.00025  -0.00001   0.00024   1.88234
   A71        1.91904  -0.00001  -0.00014  -0.00008  -0.00022   1.91882
   A72        1.94205  -0.00001  -0.00007  -0.00003  -0.00010   1.94196
   A73        1.89452  -0.00001  -0.00005  -0.00006  -0.00011   1.89441
   A74        1.95603   0.00002   0.00002   0.00012   0.00014   1.95616
   A75        1.97301   0.00003  -0.00069   0.00002  -0.00067   1.97234
   A76        1.88503   0.00000   0.00041   0.00005   0.00046   1.88548
   A77        1.89131  -0.00003   0.00019  -0.00014   0.00005   1.89136
   A78        1.77265  -0.00001   0.00033  -0.00001   0.00033   1.77298
   A79        2.03046  -0.00001  -0.00007  -0.00002  -0.00009   2.03037
   A80        1.90275   0.00001  -0.00010   0.00013   0.00002   1.90277
   A81        1.97015  -0.00001   0.00011  -0.00005   0.00006   1.97021
   A82        1.92263   0.00000  -0.00008  -0.00001  -0.00009   1.92254
   A83        1.83810  -0.00000   0.00000  -0.00002  -0.00001   1.83808
   A84        1.85664  -0.00000   0.00011  -0.00006   0.00005   1.85669
   A85        1.94122   0.00001  -0.00001   0.00005   0.00004   1.94126
   A86        1.93676  -0.00000  -0.00014   0.00009  -0.00005   1.93671
   A87        1.94683   0.00000   0.00000   0.00006   0.00006   1.94689
   A88        1.94023   0.00000  -0.00012   0.00003  -0.00009   1.94014
   A89        1.92509  -0.00000   0.00007  -0.00004   0.00003   1.92512
   A90        1.90309   0.00000  -0.00002   0.00002  -0.00000   1.90309
   A91        1.87829   0.00000  -0.00004  -0.00002  -0.00006   1.87823
   A92        1.86755  -0.00000   0.00012  -0.00005   0.00007   1.86761
   A93        1.77118   0.00000  -0.00007   0.00004  -0.00003   1.77115
   A94        1.94283   0.00000  -0.00007   0.00002  -0.00005   1.94278
   A95        1.95194  -0.00000   0.00010  -0.00007   0.00003   1.95197
   A96        1.95539   0.00000  -0.00003   0.00004   0.00001   1.95540
   A97        1.94206  -0.00000  -0.00013   0.00003  -0.00010   1.94196
   A98        1.89899  -0.00000   0.00018  -0.00006   0.00012   1.89911
   A99        1.91175  -0.00000  -0.00019   0.00001  -0.00018   1.91157
   A100       1.93524  -0.00000   0.00002  -0.00000   0.00002   1.93525
   A101       1.92565   0.00001  -0.00012   0.00002  -0.00010   1.92554
   A102       1.90180   0.00002   0.00031   0.00010   0.00042   1.90222
   A103       1.90369  -0.00001  -0.00008  -0.00001  -0.00009   1.90360
   A104       1.88517  -0.00001   0.00006  -0.00011  -0.00006   1.88512
   A105       1.84944  -0.00001   0.00002  -0.00002   0.00000   1.84944
   A106       1.96527   0.00000  -0.00011   0.00004  -0.00008   1.96519
   A107       1.88523   0.00001  -0.00010   0.00003  -0.00007   1.88516
   A108       1.96245   0.00001  -0.00009   0.00003  -0.00007   1.96238
   A109       1.91696  -0.00001   0.00019  -0.00006   0.00012   1.91708
   A110       1.88310  -0.00000   0.00011  -0.00002   0.00009   1.88319
   A111       1.97793  -0.00002   0.00029  -0.00013   0.00016   1.97809
   A112       1.92336   0.00000  -0.00017  -0.00001  -0.00018   1.92318
   A113       1.87557   0.00001   0.00001   0.00006   0.00007   1.87564
   A114       1.92246   0.00001  -0.00024  -0.00001  -0.00024   1.92222
   A115       1.88720   0.00001  -0.00002   0.00006   0.00004   1.88724
   A116       1.87344  -0.00000   0.00014   0.00003   0.00017   1.87361
   A117       1.87402   0.00000   0.00010  -0.00014  -0.00005   1.87398
   A118       1.93907  -0.00001  -0.00015   0.00019   0.00004   1.93911
   A119       1.90933  -0.00000  -0.00001  -0.00003  -0.00005   1.90928
   A120       2.03856   0.00001  -0.00004   0.00002  -0.00001   2.03855
   A121       1.83789  -0.00001   0.00017  -0.00008   0.00009   1.83798
   A122       1.85987   0.00001  -0.00005   0.00003  -0.00002   1.85985
   A123       1.93196   0.00001  -0.00003  -0.00003  -0.00007   1.93190
   A124       1.72560  -0.00000  -0.00007   0.00006  -0.00001   1.72559
   A125       1.95873   0.00001  -0.00026   0.00011  -0.00015   1.95858
   A126       2.05681  -0.00001   0.00015  -0.00005   0.00010   2.05691
   A127       1.87820  -0.00001   0.00040  -0.00015   0.00025   1.87844
   A128       1.91127   0.00001  -0.00026   0.00010  -0.00017   1.91110
   A129       1.87403   0.00001  -0.00021   0.00008  -0.00013   1.87390
   A130       1.94929  -0.00001   0.00016  -0.00006   0.00010   1.94939
   A131       1.94342  -0.00000  -0.00005   0.00001  -0.00005   1.94337
   A132       1.89673   0.00000  -0.00014   0.00004  -0.00010   1.89663
   A133       1.89762  -0.00001   0.00022  -0.00006   0.00016   1.89779
   A134       1.90143   0.00001   0.00002  -0.00000   0.00002   1.90145
   A135       1.86336  -0.00001  -0.00053   0.00000  -0.00053   1.86283
   A136       1.96068   0.00001   0.00031   0.00001   0.00032   1.96100
   A137       1.93944  -0.00000  -0.00020   0.00001  -0.00018   1.93926
   A138       1.90511   0.00000   0.00043  -0.00000   0.00043   1.90553
   A139       1.90232   0.00000  -0.00046   0.00000  -0.00046   1.90187
   A140       1.89198  -0.00000   0.00041  -0.00002   0.00040   1.89238
   A141       1.87621   0.00001  -0.00012   0.00006  -0.00006   1.87615
   A142       1.96610  -0.00000  -0.00003   0.00000  -0.00003   1.96607
   A143       1.94711  -0.00000  -0.00003  -0.00000  -0.00003   1.94708
   A144       1.88922  -0.00000   0.00011  -0.00003   0.00008   1.88930
   A145       1.89818   0.00000   0.00003  -0.00000   0.00002   1.89820
   A146       1.88530  -0.00000   0.00006  -0.00002   0.00004   1.88534
   A147       1.94280  -0.00000  -0.00000  -0.00002  -0.00002   1.94277
   A148       1.96192   0.00000  -0.00010   0.00006  -0.00005   1.96187
   A149       1.87236   0.00002  -0.00019   0.00006  -0.00012   1.87224
   A150       1.89398  -0.00000   0.00006  -0.00001   0.00005   1.89403
   A151       1.89782  -0.00000   0.00007  -0.00003   0.00004   1.89786
   A152       1.89342  -0.00001   0.00016  -0.00005   0.00011   1.89353
   A153       1.92395  -0.00001   0.00009  -0.00006   0.00003   1.92399
   A154       1.91398   0.00000  -0.00005   0.00003  -0.00002   1.91396
   A155       1.94477   0.00002  -0.00027   0.00009  -0.00017   1.94459
   A156       1.89245  -0.00000   0.00013  -0.00005   0.00008   1.89253
   A157       1.89369  -0.00001   0.00005  -0.00002   0.00003   1.89372
   A158       1.89396  -0.00001   0.00006  -0.00001   0.00006   1.89401
    D1        2.52321  -0.00001   0.00028  -0.00029  -0.00001   2.52321
    D2        0.39929   0.00001   0.00020  -0.00015   0.00005   0.39934
    D3       -1.71942  -0.00002   0.00062  -0.00031   0.00031  -1.71911
    D4        0.95959  -0.00000   0.00069  -0.00013   0.00056   0.96015
    D5       -1.20364   0.00001   0.00092  -0.00002   0.00090  -1.20273
    D6        3.04348  -0.00000   0.00084  -0.00009   0.00076   3.04423
    D7       -2.91307  -0.00001   0.00067  -0.00020   0.00047  -2.91259
    D8        0.28774   0.00000   0.00054  -0.00005   0.00049   0.28823
    D9        1.66912  -0.00000  -0.00040   0.00005  -0.00036   1.66876
   D10       -0.51311   0.00000  -0.00055   0.00006  -0.00049  -0.51360
   D11       -2.57861  -0.00001  -0.00002  -0.00011  -0.00013  -2.57874
   D12       -2.59130   0.00000  -0.00041  -0.00101  -0.00142  -2.59272
   D13        1.44323  -0.00000  -0.00033  -0.00107  -0.00140   1.44183
   D14       -0.60533  -0.00001  -0.00016  -0.00120  -0.00136  -0.60670
   D15        1.03234   0.00001  -0.00448  -0.00011  -0.00459   1.02775
   D16       -1.09664   0.00002  -0.00448  -0.00012  -0.00460  -1.10124
   D17        3.10660   0.00002  -0.00450  -0.00013  -0.00463   3.10197
   D18        3.12272  -0.00000   0.00149  -0.00008   0.00142   3.12413
   D19       -1.08176  -0.00001   0.00153  -0.00005   0.00148  -1.08027
   D20        1.01599  -0.00001   0.00153  -0.00008   0.00145   1.01744
   D21       -1.54987  -0.00002  -0.00558  -0.00039  -0.00597  -1.55584
   D22        0.39708  -0.00001  -0.00530  -0.00036  -0.00565   0.39143
   D23        2.45597  -0.00001  -0.00509  -0.00025  -0.00535   2.45062
   D24       -2.85324  -0.00002  -0.01802  -0.00054  -0.01856  -2.87180
   D25        1.34217  -0.00002  -0.01839  -0.00054  -0.01893   1.32324
   D26       -0.78091  -0.00003  -0.01900  -0.00053  -0.01953  -0.80044
   D27        2.73773  -0.00001   0.00002   0.00002   0.00003   2.73776
   D28       -1.39330   0.00000  -0.00016   0.00006  -0.00010  -1.39340
   D29        0.68427   0.00001  -0.00016   0.00008  -0.00008   0.68419
   D30       -3.11715  -0.00000  -0.00010   0.00002  -0.00008  -3.11723
   D31        1.08630  -0.00000  -0.00013   0.00002  -0.00011   1.08619
   D32       -1.03757   0.00000  -0.00016   0.00005  -0.00011  -1.03768
   D33        0.97422  -0.00000  -0.00064   0.00025  -0.00040   0.97382
   D34        3.07994   0.00000  -0.00068   0.00029  -0.00039   3.07954
   D35       -1.17180  -0.00000  -0.00055   0.00022  -0.00033  -1.17213
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   D38       -0.92393   0.00002  -0.00509   0.00136  -0.00372  -0.92765
   D39       -0.64846   0.00001  -0.00023   0.00002  -0.00021  -0.64866
   D40       -2.64390  -0.00000  -0.00020  -0.00003  -0.00023  -2.64414
   D41        1.50155  -0.00001   0.00007  -0.00013  -0.00005   1.50149
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   D43        0.79856  -0.00000  -0.00143   0.00020  -0.00124   0.79732
   D44       -1.33918  -0.00001  -0.00116   0.00010  -0.00106  -1.34023
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   D49       -1.73116  -0.00001   0.00076  -0.00012   0.00063  -1.73053
   D50        0.45440   0.00000   0.00053  -0.00004   0.00049   0.45489
   D51        1.24554  -0.00001   0.00008  -0.00018  -0.00010   1.24544
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   D53       -0.68384  -0.00000   0.00022  -0.00012   0.00010  -0.68374
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   D60        1.43539  -0.00000  -0.00007  -0.00005  -0.00012   1.43527
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   D67       -1.44781   0.00001   0.00031   0.00004   0.00035  -1.44747
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   D69       -1.31025   0.00001   0.00013   0.00010   0.00023  -1.31002
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   D71        0.72190   0.00000   0.00012   0.00009   0.00021   0.72211
   D72        2.73967  -0.00000   0.00010  -0.00001   0.00009   2.73977
   D73        0.58575  -0.00001   0.00029  -0.00006   0.00023   0.58597
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   D78       -1.41092   0.00000   0.00071   0.00003   0.00074  -1.41018
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   D80        0.56597   0.00000   0.00075  -0.00001   0.00074   0.56671
   D81        0.73055  -0.00000   0.00075   0.00004   0.00079   0.73134
   D82       -1.30773   0.00000   0.00063   0.00012   0.00074  -1.30699
   D83        2.70744  -0.00000   0.00078   0.00000   0.00079   2.70823
   D84        3.02689   0.00001   0.00031   0.00000   0.00031   3.02720
   D85        0.84631  -0.00000   0.00056  -0.00008   0.00048   0.84680
   D86       -1.32053   0.00001  -0.00011   0.00007  -0.00004  -1.32057
   D87        0.92655   0.00000   0.00032  -0.00004   0.00028   0.92683
   D88       -1.25403  -0.00001   0.00057  -0.00012   0.00045  -1.25358
   D89        2.86231   0.00000  -0.00010   0.00002  -0.00007   2.86224
   D90       -1.19242   0.00001   0.00018  -0.00005   0.00013  -1.19229
   D91        2.91019  -0.00001   0.00043  -0.00013   0.00030   2.91049
   D92        0.74335   0.00001  -0.00024   0.00001  -0.00022   0.74312
   D93        2.90918  -0.00001   0.00014  -0.00006   0.00008   2.90926
   D94       -1.27448   0.00001   0.00042   0.00007   0.00049  -1.27399
   D95        0.81335  -0.00000   0.00043  -0.00006   0.00036   0.81371
   D96       -1.25999  -0.00000   0.00027  -0.00003   0.00024  -1.25975
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   D98        2.92737  -0.00000   0.00056  -0.00003   0.00053   2.92789
   D99        0.84451  -0.00000   0.00022  -0.00003   0.00020   0.84470
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   D110       1.27067   0.00001   0.00014   0.00007   0.00021   1.27088
   D111      -1.02641   0.00001   0.00086  -0.00016   0.00069  -1.02572
   D112      -3.10873   0.00001   0.00067  -0.00009   0.00058  -3.10815
   D113       1.07718   0.00001   0.00080  -0.00016   0.00064   1.07782
   D114       1.11687  -0.00000   0.00114  -0.00028   0.00086   1.11773
   D115      -0.96545   0.00000   0.00096  -0.00021   0.00075  -0.96470
   D116      -3.06272  -0.00001   0.00108  -0.00028   0.00080  -3.06192
   D117      -3.13680  -0.00000   0.00116  -0.00026   0.00090  -3.13590
   D118       1.06407   0.00000   0.00098  -0.00019   0.00079   1.06486
   D119      -1.03321  -0.00001   0.00110  -0.00026   0.00084  -1.03236
   D120       3.06713   0.00000   0.00024  -0.00015   0.00010   3.06723
   D121      -1.13292   0.00001   0.00014  -0.00007   0.00007  -1.13286
   D122       0.99544   0.00000   0.00039  -0.00018   0.00021   0.99565
   D123      -1.11119  -0.00000   0.00024  -0.00011   0.00013  -1.11107
   D124       0.97194   0.00000   0.00013  -0.00003   0.00010   0.97203
   D125       3.10030  -0.00000   0.00039  -0.00014   0.00024   3.10054
   D126       0.85722   0.00000   0.00017  -0.00007   0.00011   0.85733
   D127       2.94035   0.00001   0.00007   0.00001   0.00008   2.94043
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   D129      -0.89753  -0.00000   0.00005   0.00014   0.00019  -0.89734
   D130      -3.06792   0.00000  -0.00008   0.00018   0.00010  -3.06782
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   D132      -3.05129  -0.00000   0.00009   0.00012   0.00021  -3.05108
   D133       1.06151   0.00001  -0.00004   0.00016   0.00012   1.06163
   D134      -0.95253  -0.00001   0.00039  -0.00002   0.00038  -0.95216
   D135       1.25047  -0.00001   0.00012   0.00008   0.00020   1.25067
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   D137      -2.93396  -0.00001   0.00043  -0.00006   0.00036  -2.93360
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   D139      -0.51991  -0.00000  -0.00026   0.00001  -0.00026  -0.52017
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   D141      -1.50916   0.00001  -0.00036   0.00014  -0.00022  -1.50938
   D142       2.68287   0.00001  -0.00040   0.00015  -0.00025   2.68262
   D143       0.54548  -0.00000  -0.00050   0.00006  -0.00044   0.54504
   D144       1.17342   0.00001  -0.00019   0.00018  -0.00002   1.17340
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   D148       1.10353  -0.00001   0.00021  -0.00004   0.00018   1.10370
   D149      -0.96515  -0.00000   0.00010   0.00004   0.00013  -0.96502
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   D253       0.33219   0.00000  -0.00046   0.00007  -0.00039   0.33181
   D254       2.44877  -0.00001  -0.00021  -0.00000  -0.00021   2.44856
   D255       2.56037   0.00000  -0.00023   0.00002  -0.00021   2.56016
   D256      -1.63503   0.00000  -0.00035   0.00004  -0.00031  -1.63534
   D257       0.48155  -0.00001  -0.00010  -0.00004  -0.00014   0.48141
   D258       0.39774   0.00000  -0.00023  -0.00001  -0.00024   0.39750
   D259       2.48553   0.00000  -0.00035   0.00001  -0.00034   2.48519
   D260      -1.68107  -0.00001  -0.00010  -0.00007  -0.00017  -1.68124
         Item               Value     Threshold  Converged?
 Maximum Force            0.000081     0.000450     YES
 RMS     Force            0.000012     0.000300     YES
 Maximum Displacement     0.052188     0.001800     NO 
 RMS     Displacement     0.003935     0.001200     NO 
 Predicted change in Energy=-5.620085D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C25H39NO9
 Framework group  C1[X(C25H39NO9)]
 Deg. of freedom   216
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -0.332606   -2.500090    1.476249
      2          1           0       -0.970891   -3.089549    1.034721
      3          8           0        5.270458   -1.117860   -0.821905
      4          1           0        5.369030   -0.925939    0.128328
      5          8           0        2.180566    0.651463    1.610833
      6          8           0        0.787672    3.390399   -0.171258
      7          8           0       -1.759628   -2.584169   -0.735444
      8          1           0       -0.990263   -2.753858   -1.308881
      9          8           0        0.892899   -2.523147   -1.207070
     10          8           0       -4.649498    0.301117    1.195079
     11          8           0       -3.870241   -0.496386   -1.902363
     12          8           0        4.189066   -0.220955    1.555157
     13          7           0       -0.066887   -0.188700    1.518060
     14          6           0       -2.805990   -1.059041    0.691039
     15          1           0       -3.616036   -1.580609    0.167695
     16          1           0       -2.691297   -1.542152    1.671960
     17          6           0        0.784375    1.011875   -0.414064
     18          6           0       -0.436584   -0.235196    2.928289
     19          1           0       -1.346674   -0.840333    3.029296
     20          1           0       -0.711845    0.794628    3.219169
     21          6           0       -2.807774    0.369070   -1.648973
     22          1           0       -2.674401    1.034168   -2.529611
     23          6           0        3.183846    0.090627    0.950696
     24          6           0        2.962339    2.456995   -0.662024
     25          1           0        3.198060    2.612883    0.403399
     26          1           0        3.330123    3.346560   -1.199788
     27          6           0       -0.244635   -1.358819    0.663799
     28          6           0       -1.558672   -1.283501   -0.178328
     29          6           0       -0.650782    1.056883   -1.013207
     30          1           0       -0.490703    1.469317   -2.022209
     31          6           0        0.782721    0.848205    1.105890
     32          1           0        0.517382    1.779565    1.619571
     33          6           0        3.059192   -0.067533   -0.564429
     34          6           0        1.028863   -1.520354   -0.219468
     35          1           0        1.769757   -1.868517    0.521316
     36          6           0       -1.688103    1.985005   -0.314805
     37          1           0       -1.427696    2.207475    0.728528
     38          1           0       -1.740869    2.952810   -0.834433
     39          6           0        3.638618    1.209835   -1.200709
     40          1           0        4.723582    1.238533   -1.023462
     41          1           0        3.491406    1.135450   -2.294046
     42          6           0       -3.027804    1.237831   -0.406680
     43          1           0       -3.875537    1.925687   -0.544696
     44          6           0        1.562278   -0.231162   -0.901337
     45          1           0        1.449464   -0.350436   -1.990995
     46          6           0       -3.280996    0.380528    0.858660
     47          1           0       -2.747374    0.856397    1.704658
     48          6           0        3.896641   -1.275990   -1.038673
     49          1           0        3.537860   -2.201654   -0.552858
     50          1           0        3.744269   -1.394182   -2.124823
     51          6           0        1.453554    2.351935   -0.846099
     52          1           0        1.261238    2.437538   -1.934822
     53          6           0       -1.429015   -0.247535   -1.311456
     54          1           0       -0.976876   -0.755374   -2.177334
     55          6           0       -3.738923   -1.250525   -3.074305
     56          1           0       -4.692309   -1.777714   -3.234465
     57          1           0       -2.929908   -1.999831   -2.989731
     58          1           0       -3.538637   -0.601545   -3.952005
     59          6           0        1.261878   -3.839369   -0.852127
     60          1           0        1.359384   -4.405097   -1.790856
     61          1           0        0.508357   -4.328087   -0.210915
     62          1           0        2.231579   -3.851792   -0.322986
     63          6           0       -5.147328    1.417023    1.871583
     64          1           0       -6.207677    1.221855    2.096849
     65          1           0       -5.085709    2.345291    1.267540
     66          1           0       -4.605992    1.591101    2.824994
     67          6           0        0.718140    4.609889   -0.852837
     68          1           0        0.201901    4.497772   -1.828067
     69          1           0        1.718172    5.050578   -1.032778
     70          1           0        0.139080    5.303304   -0.223825
     71          6           0        0.631534   -0.771056    3.881129
     72          1           0        0.917151   -1.795979    3.595737
     73          1           0        0.233311   -0.793447    4.910964
     74          1           0        1.534052   -0.140610    3.868825
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.1879379           0.1082849           0.0972899
 Standard basis: def2SVPP (5D, 7F)
 There are   603 symmetry adapted cartesian basis functions of A   symmetry.
 There are   568 symmetry adapted basis functions of A   symmetry.
   568 basis functions,  1031 primitive gaussians,   603 cartesian basis functions
   134 alpha electrons      134 beta electrons
       nuclear repulsion energy      4769.0409136951 Hartrees.
 NAtoms=   74 NActive=   74 NUniq=   74 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Nuclear repulsion after empirical dispersion term =     4768.9440183259 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : C-PCM.
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : On-the-fly selection.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   74.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Chloroform, Eps=   4.711300 Eps(inf)=   2.090627
 ------------------------------------------------------------------------------
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   41616 NPrTT=  166748 LenC2=   38216 LenP2D=  100306.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   568 RedAO= T EigKep=  3.05D-04  NBF=   568
 NBsUse=   568 1.00D-06 EigRej= -1.00D+00 NBFU=   568
 Initial guess from the checkpoint file:  "checkpoint.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000398   -0.000042   -0.000013 Ang=   0.05 deg.
 ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor= 4639 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor= 4639 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Inv3:  Mode=1 IEnd=    42367692.
 Iteration    1 A*A^-1 deviation from unit magnitude is 9.55D-15 for   3749.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.78D-15 for   3729    379.
 Iteration    1 A^-1*A deviation from unit magnitude is 9.55D-15 for   3749.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.89D-15 for   3728    894.
 Error on total polarization charges =  0.00896
 SCF Done:  E(RwB97XD) =  -1706.07876753     A.U. after    8 cycles
            NFock=  8  Conv=0.54D-08     -V/T= 2.0094
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   41616 NPrTT=  166748 LenC2=   38216 LenP2D=  100306.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8          -0.000052379   -0.000020964    0.000112027
      2        1           0.000058670    0.000027152   -0.000114215
      3        8           0.000069469   -0.000088609   -0.000137276
      4        1          -0.000014910    0.000103390    0.000109738
      5        8          -0.000009545   -0.000048927    0.000010380
      6        8           0.000040813   -0.000016451   -0.000061079
      7        8           0.000167872    0.000211232    0.000121190
      8        1          -0.000147592   -0.000194592   -0.000071358
      9        8          -0.000021274   -0.000072484   -0.000092454
     10        8          -0.000051984   -0.000043913    0.000060889
     11        8          -0.000075714   -0.000022847    0.000013461
     12        8          -0.000049833    0.000012828    0.000049643
     13        7           0.000119477   -0.000028911    0.000064855
     14        6           0.000010809    0.000054378   -0.000054833
     15        1          -0.000041173   -0.000014887    0.000033659
     16        1           0.000000982    0.000030669    0.000007955
     17        6           0.000032109    0.000012258   -0.000018941
     18        6           0.000023281    0.000050241   -0.000019490
     19        1          -0.000055015   -0.000052098    0.000036035
     20        1          -0.000015889    0.000014512   -0.000016863
     21        6           0.000026546   -0.000043168    0.000002310
     22        1           0.000001733    0.000030806   -0.000003434
     23        6           0.000016549    0.000016949   -0.000065410
     24        6           0.000065470    0.000021543    0.000017285
     25        1           0.000002385   -0.000040949   -0.000019692
     26        1          -0.000038949    0.000057973   -0.000027330
     27        6          -0.000054487   -0.000040892   -0.000079024
     28        6           0.000020338   -0.000010554   -0.000025238
     29        6           0.000013098    0.000058203   -0.000038463
     30        1           0.000008352    0.000049758    0.000005093
     31        6          -0.000083932   -0.000031082    0.000002654
     32        1           0.000030303    0.000071084   -0.000000596
     33        6          -0.000026155   -0.000038117    0.000039494
     34        6          -0.000031183    0.000025186    0.000154503
     35        1           0.000058383    0.000016342   -0.000048513
     36        6           0.000020901    0.000063872    0.000004891
     37        1           0.000012179   -0.000056988   -0.000059777
     38        1          -0.000004709    0.000005353    0.000010325
     39        6           0.000015172   -0.000011993   -0.000003427
     40        1           0.000003960   -0.000007978   -0.000016599
     41        1          -0.000011363    0.000013825    0.000028598
     42        6          -0.000028010   -0.000048806    0.000057117
     43        1          -0.000011771    0.000020973    0.000002316
     44        6           0.000020847    0.000011590    0.000020126
     45        1          -0.000016831    0.000040291    0.000000280
     46        6           0.000067186    0.000017587    0.000042304
     47        1           0.000003427   -0.000016148   -0.000084114
     48        6          -0.000031773   -0.000034744   -0.000008410
     49        1          -0.000014798   -0.000030733    0.000024904
     50        1          -0.000018202    0.000011307    0.000009697
     51        6          -0.000073213   -0.000092347    0.000043477
     52        1          -0.000012856    0.000051688    0.000023573
     53        6           0.000108808   -0.000096738    0.000038785
     54        1          -0.000052953    0.000033250   -0.000017060
     55        6          -0.000011186   -0.000040779   -0.000039519
     56        1           0.000007394   -0.000045195    0.000010328
     57        1           0.000084811    0.000014462    0.000020975
     58        1          -0.000032171    0.000071291    0.000000095
     59        6          -0.000057629    0.000061230   -0.000048096
     60        1           0.000016222    0.000024219    0.000028779
     61        1          -0.000019174   -0.000075932    0.000032165
     62        1           0.000049910    0.000016434   -0.000052017
     63        6           0.000006866   -0.000005552    0.000035878
     64        1          -0.000015290   -0.000029636    0.000022815
     65        1          -0.000045407    0.000084846   -0.000023203
     66        1           0.000049143   -0.000034632   -0.000069910
     67        6          -0.000054126   -0.000035902    0.000033019
     68        1          -0.000016702    0.000031993    0.000051297
     69        1           0.000062389    0.000066041   -0.000054749
     70        1          -0.000025906   -0.000037310   -0.000000869
     71        6           0.000064223   -0.000011962    0.000043046
     72        1          -0.000003935    0.000008170   -0.000017638
     73        1          -0.000016975   -0.000018245   -0.000020040
     74        1          -0.000015087    0.000028139   -0.000016320
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000211232 RMS     0.000051911

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000253688 RMS     0.000027522
 Search for a local minimum.
 Step number  21 out of a maximum of  444
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    6    7    8    9   10
                                                     11   12   13   14   15
                                                     16   17   18   19   20
                                                     21
 DE=  2.75D-07 DEPred=-5.62D-07 R=-4.89D-01
 Trust test=-4.89D-01 RLast= 3.73D-02 DXMaxT set to 5.55D-01
 ITU= -1  0  0  0  0  1  1  1  1  0  1  0  1  1  0  1  1  0  0  1
 ITU=  0
     Eigenvalues ---    0.00092   0.00220   0.00332   0.00447   0.00588
     Eigenvalues ---    0.00645   0.00677   0.00730   0.00804   0.00904
     Eigenvalues ---    0.01143   0.01215   0.01255   0.01276   0.01332
     Eigenvalues ---    0.01365   0.01417   0.01431   0.01459   0.01550
     Eigenvalues ---    0.01570   0.01654   0.01928   0.02036   0.02319
     Eigenvalues ---    0.02342   0.02446   0.02721   0.03065   0.03162
     Eigenvalues ---    0.03237   0.03348   0.03775   0.03787   0.03983
     Eigenvalues ---    0.04033   0.04112   0.04127   0.04253   0.04395
     Eigenvalues ---    0.04500   0.04590   0.04645   0.04738   0.04789
     Eigenvalues ---    0.04859   0.04900   0.04999   0.05133   0.05307
     Eigenvalues ---    0.05343   0.05363   0.05402   0.05428   0.05568
     Eigenvalues ---    0.05582   0.05612   0.05681   0.05771   0.05800
     Eigenvalues ---    0.05852   0.05907   0.06120   0.06328   0.06566
     Eigenvalues ---    0.06870   0.07039   0.07122   0.07145   0.07316
     Eigenvalues ---    0.07427   0.07658   0.07837   0.07863   0.08108
     Eigenvalues ---    0.08126   0.08383   0.08676   0.08809   0.09023
     Eigenvalues ---    0.09095   0.09554   0.09860   0.09924   0.09951
     Eigenvalues ---    0.09990   0.10104   0.10176   0.10281   0.10428
     Eigenvalues ---    0.10447   0.10489   0.10493   0.10515   0.10727
     Eigenvalues ---    0.11095   0.11452   0.11818   0.12032   0.12201
     Eigenvalues ---    0.13063   0.13230   0.14214   0.14378   0.14841
     Eigenvalues ---    0.15102   0.15488   0.15941   0.15985   0.15992
     Eigenvalues ---    0.15997   0.16000   0.16000   0.16001   0.16003
     Eigenvalues ---    0.16003   0.16014   0.16018   0.16064   0.16169
     Eigenvalues ---    0.16302   0.16411   0.16612   0.17128   0.17800
     Eigenvalues ---    0.18113   0.18942   0.19148   0.19338   0.21331
     Eigenvalues ---    0.22047   0.22359   0.22659   0.23850   0.24154
     Eigenvalues ---    0.24214   0.24817   0.25064   0.25211   0.25263
     Eigenvalues ---    0.25625   0.25727   0.25809   0.26073   0.26328
     Eigenvalues ---    0.26491   0.26784   0.27189   0.27597   0.27861
     Eigenvalues ---    0.28132   0.28299   0.28427   0.28873   0.29598
     Eigenvalues ---    0.29774   0.30004   0.30711   0.31706   0.32536
     Eigenvalues ---    0.33937   0.35261   0.36908   0.38625   0.39501
     Eigenvalues ---    0.40057   0.40692   0.41221   0.41884   0.42057
     Eigenvalues ---    0.42286   0.42571   0.42731   0.44082   0.44896
     Eigenvalues ---    0.48261   0.51267   0.51309   0.51336   0.51378
     Eigenvalues ---    0.51386   0.51391   0.51400   0.51603   0.52047
     Eigenvalues ---    0.53222   0.53342   0.53353   0.53376   0.53380
     Eigenvalues ---    0.53382   0.53394   0.53414   0.53457   0.53545
     Eigenvalues ---    0.53667   0.54027   0.54385   0.55404   0.55419
     Eigenvalues ---    0.55432   0.55449   0.55456   0.55480   0.55488
     Eigenvalues ---    0.55503   0.55516   0.55546   0.55552   0.55591
     Eigenvalues ---    0.55707   0.58548   0.94389   0.98520   1.00950
     Eigenvalues ---    1.08220
 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:    21   20   19   18   17   16   15   14   13   12
 RFO step:  Lambda=-8.47466492D-07.
 DIIS inversion failure, remove point  10.
 DIIS inversion failure, remove point   9.
 DIIS inversion failure, remove point   8.
 DIIS inversion failure, remove point   7.
 DIIS inversion failure, remove point   6.
 DIIS inversion failure, remove point   5.
 RFO-DIIS uses    4 points instead of   10
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 DidBck=T Rises=T En-DIIS coefs:    0.41701    0.58299    0.00000    0.00000    0.00000
                  En-DIIS coefs:    0.00000    0.00000    0.00000    0.00000    0.00000
 Iteration  1 RMS(Cart)=  0.00106804 RMS(Int)=  0.00000171
 Iteration  2 RMS(Cart)=  0.00000182 RMS(Int)=  0.00000003
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000003
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.84170   0.00013   0.00009  -0.00011  -0.00001   1.84169
    R2        2.65257   0.00000  -0.00002   0.00005   0.00003   2.65260
    R3        1.84139   0.00015   0.00016  -0.00016   0.00001   1.84139
    R4        2.64519  -0.00006  -0.00004   0.00005   0.00001   2.64520
    R5        2.50479   0.00000   0.00001   0.00006   0.00007   2.50486
    R6        2.83311   0.00002   0.00002  -0.00010  -0.00008   2.83303
    R7        2.65721  -0.00002  -0.00000   0.00007   0.00007   2.65728
    R8        2.64328  -0.00002  -0.00003   0.00004   0.00001   2.64329
    R9        1.84144   0.00025   0.00018  -0.00017   0.00001   1.84144
   R10        2.70072  -0.00005  -0.00002  -0.00000  -0.00002   2.70070
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   R16        2.64522   0.00000  -0.00000   0.00004   0.00004   2.64527
   R17        2.29345   0.00007   0.00002  -0.00002   0.00001   2.29345
   R18        2.75640   0.00001   0.00001  -0.00001   0.00000   2.75640
   R19        2.75831   0.00006   0.00015  -0.00008   0.00007   2.75838
   R20        2.65026  -0.00002   0.00007  -0.00004   0.00003   2.65029
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   R24        2.88212   0.00001   0.00006  -0.00011  -0.00006   2.88206
   R25        2.94013   0.00005   0.00002   0.00001   0.00003   2.94016
   R26        2.88890   0.00001   0.00002  -0.00001   0.00001   2.88892
   R27        2.92005   0.00003   0.00001   0.00005   0.00006   2.92011
   R28        2.94592   0.00002  -0.00002   0.00005   0.00003   2.94595
   R29        2.07410  -0.00008  -0.00008   0.00002  -0.00005   2.07405
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   R41        2.94461   0.00001  -0.00023   0.00015  -0.00008   2.94453
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   R43        2.08197  -0.00005  -0.00002  -0.00002  -0.00004   2.08193
   R44        2.94289  -0.00002  -0.00003   0.00007   0.00004   2.94293
   R45        2.92518  -0.00005  -0.00010   0.00005  -0.00005   2.92512
   R46        2.07156   0.00002   0.00003  -0.00001   0.00002   2.07158
   R47        2.91058  -0.00001  -0.00003   0.00000  -0.00003   2.91055
   R48        2.91596   0.00008   0.00000   0.00009   0.00009   2.91605
   R49        2.91936   0.00001   0.00007  -0.00003   0.00004   2.91940
   R50        2.08633  -0.00006   0.00001  -0.00003  -0.00002   2.08631
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   R52        2.07513  -0.00008  -0.00006  -0.00000  -0.00007   2.07506
   R53        2.07822  -0.00000  -0.00002   0.00005   0.00003   2.07825
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   R55        2.07817  -0.00001  -0.00001   0.00001   0.00000   2.07818
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   R57        2.07942  -0.00001  -0.00001  -0.00000  -0.00001   2.07941
   R58        2.92765   0.00000  -0.00001   0.00006   0.00006   2.92770
   R59        2.08240  -0.00003  -0.00003   0.00002  -0.00001   2.08238
   R60        2.09318  -0.00008  -0.00005  -0.00003  -0.00009   2.09309
   R61        2.08863  -0.00003   0.00001  -0.00002  -0.00001   2.08863
   R62        2.08462  -0.00002  -0.00002  -0.00000  -0.00002   2.08461
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   R64        2.08048   0.00002   0.00004  -0.00003   0.00001   2.08049
   R65        2.08087  -0.00003  -0.00002   0.00002  -0.00001   2.08086
   R66        2.08994  -0.00008  -0.00008   0.00003  -0.00005   2.08989
   R67        2.09721  -0.00008  -0.00010   0.00005  -0.00004   2.09716
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   R72        2.09610  -0.00010  -0.00010   0.00005  -0.00005   2.09605
   R73        2.09780  -0.00009  -0.00010   0.00005  -0.00005   2.09775
   R74        2.09593  -0.00006  -0.00005   0.00003  -0.00002   2.09591
   R75        2.09295  -0.00011  -0.00011   0.00004  -0.00007   2.09288
   R76        2.08024  -0.00003  -0.00004   0.00002  -0.00002   2.08022
   R77        2.08170   0.00001   0.00001   0.00001   0.00002   2.08172
   R78        2.08697  -0.00003  -0.00003   0.00001  -0.00001   2.08695
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    A4        2.01923  -0.00001  -0.00007  -0.00012  -0.00019   2.01904
    A5        1.85133  -0.00000   0.00010  -0.00000   0.00009   1.85142
    A6        2.04911   0.00004   0.00022  -0.00014   0.00008   2.04919
    A7        1.99992   0.00005   0.00008  -0.00006   0.00003   1.99995
    A8        1.99906   0.00005   0.00007  -0.00002   0.00005   1.99910
    A9        2.10531  -0.00003  -0.00005  -0.00009  -0.00014   2.10517
   A10        2.05020   0.00002   0.00001   0.00006   0.00008   2.05028
   A11        2.08802   0.00001  -0.00012   0.00011  -0.00001   2.08801
   A12        1.86912  -0.00001  -0.00001   0.00005   0.00004   1.86916
   A13        1.83396  -0.00001   0.00006  -0.00012  -0.00006   1.83390
   A14        1.84561   0.00002   0.00006   0.00008   0.00014   1.84575
   A15        1.93462   0.00002   0.00001   0.00012   0.00013   1.93475
   A16        1.92751   0.00000  -0.00003  -0.00001  -0.00004   1.92747
   A17        2.04069  -0.00003  -0.00008  -0.00011  -0.00019   2.04050
   A18        1.96598  -0.00000  -0.00007   0.00006  -0.00002   1.96596
   A19        1.94573   0.00002   0.00004   0.00002   0.00006   1.94579
   A20        1.83835  -0.00001   0.00007  -0.00003   0.00004   1.83839
   A21        1.80077  -0.00000  -0.00006  -0.00000  -0.00006   1.80071
   A22        1.94770   0.00001   0.00009  -0.00007   0.00001   1.94771
   A23        1.96927  -0.00002  -0.00008   0.00003  -0.00005   1.96922
   A24        1.89306  -0.00000  -0.00008  -0.00001  -0.00009   1.89297
   A25        1.86288   0.00000   0.00003   0.00005   0.00008   1.86296
   A26        2.02283   0.00002   0.00009  -0.00007   0.00002   2.02285
   A27        1.85779   0.00001   0.00001   0.00007   0.00008   1.85787
   A28        1.90584  -0.00002  -0.00007  -0.00006  -0.00013   1.90570
   A29        1.91426  -0.00000   0.00001   0.00003   0.00004   1.91430
   A30        1.89548  -0.00001  -0.00002  -0.00006  -0.00008   1.89539
   A31        1.97161  -0.00000   0.00001   0.00006   0.00007   1.97168
   A32        2.06172   0.00001   0.00003   0.00005   0.00008   2.06180
   A33        1.89693   0.00001   0.00000  -0.00004  -0.00003   1.89690
   A34        1.87997   0.00001   0.00003  -0.00003   0.00000   1.87997
   A35        1.74880  -0.00001  -0.00005   0.00001  -0.00004   1.74876
   A36        2.08003  -0.00002  -0.00007   0.00003  -0.00004   2.07999
   A37        2.06661  -0.00001   0.00001  -0.00004  -0.00003   2.06658
   A38        2.13495   0.00004   0.00006  -0.00000   0.00006   2.13501
   A39        1.86083  -0.00000  -0.00007   0.00004  -0.00002   1.86081
   A40        1.94339  -0.00000   0.00002  -0.00001   0.00002   1.94341
   A41        1.91591   0.00001   0.00009  -0.00004   0.00005   1.91596
   A42        1.91905  -0.00002  -0.00004  -0.00003  -0.00007   1.91898
   A43        1.90394   0.00001   0.00002   0.00001   0.00003   1.90397
   A44        1.91958   0.00001  -0.00002   0.00002  -0.00000   1.91957
   A45        1.89724   0.00001   0.00013  -0.00008   0.00005   1.89729
   A46        1.87384  -0.00002   0.00010  -0.00009   0.00001   1.87386
   A47        1.87028  -0.00001  -0.00021   0.00012  -0.00009   1.87019
   A48        1.95972  -0.00002  -0.00009  -0.00000  -0.00009   1.95962
   A49        1.89160  -0.00001  -0.00012   0.00007  -0.00004   1.89155
   A50        1.96795   0.00005   0.00018  -0.00002   0.00016   1.96811
   A51        1.81245  -0.00002  -0.00002  -0.00002  -0.00005   1.81241
   A52        1.85925  -0.00000  -0.00000   0.00005   0.00004   1.85930
   A53        1.91459   0.00001  -0.00007   0.00009   0.00002   1.91461
   A54        1.96567  -0.00000  -0.00002  -0.00003  -0.00005   1.96562
   A55        1.96720   0.00001   0.00006  -0.00005   0.00001   1.96721
   A56        1.93692  -0.00000   0.00005  -0.00003   0.00002   1.93694
   A57        1.80234   0.00000   0.00005  -0.00004   0.00002   1.80236
   A58        2.04763  -0.00003   0.00010  -0.00014  -0.00004   2.04759
   A59        2.11014   0.00003  -0.00005   0.00013   0.00008   2.11023
   A60        1.85918   0.00000  -0.00009   0.00008  -0.00001   1.85916
   A61        1.78447  -0.00002  -0.00001  -0.00007  -0.00008   1.78439
   A62        1.82735   0.00001  -0.00002   0.00003   0.00001   1.82735
   A63        1.94854   0.00005   0.00018   0.00001   0.00019   1.94873
   A64        1.92614  -0.00002  -0.00004   0.00005   0.00000   1.92614
   A65        1.75112   0.00000   0.00012  -0.00011   0.00001   1.75114
   A66        1.95197  -0.00002  -0.00014   0.00005  -0.00009   1.95189
   A67        1.92177  -0.00004  -0.00024   0.00005  -0.00018   1.92159
   A68        1.95541   0.00004   0.00014  -0.00006   0.00008   1.95549
   A69        1.86817   0.00002  -0.00002   0.00004   0.00002   1.86819
   A70        1.88234  -0.00001  -0.00014   0.00007  -0.00008   1.88226
   A71        1.91882  -0.00000   0.00013  -0.00010   0.00003   1.91885
   A72        1.94196  -0.00001   0.00006  -0.00006  -0.00001   1.94195
   A73        1.89441  -0.00003   0.00006  -0.00012  -0.00006   1.89435
   A74        1.95616   0.00004  -0.00008   0.00018   0.00010   1.95626
   A75        1.97234   0.00000   0.00039  -0.00031   0.00008   1.97242
   A76        1.88548  -0.00000  -0.00027   0.00021  -0.00006   1.88543
   A77        1.89136  -0.00000  -0.00003  -0.00001  -0.00004   1.89132
   A78        1.77298  -0.00002  -0.00019   0.00007  -0.00012   1.77286
   A79        2.03037  -0.00001   0.00005  -0.00003   0.00002   2.03040
   A80        1.90277   0.00004  -0.00001   0.00012   0.00010   1.90288
   A81        1.97021  -0.00002  -0.00003   0.00001  -0.00002   1.97019
   A82        1.92254   0.00001   0.00005  -0.00009  -0.00003   1.92251
   A83        1.83808   0.00000   0.00001  -0.00004  -0.00003   1.83805
   A84        1.85669  -0.00000  -0.00003   0.00005   0.00002   1.85671
   A85        1.94126   0.00002  -0.00002   0.00015   0.00012   1.94138
   A86        1.93671  -0.00000   0.00003  -0.00008  -0.00006   1.93665
   A87        1.94689   0.00000  -0.00004   0.00004  -0.00000   1.94689
   A88        1.94014   0.00000   0.00005  -0.00004   0.00002   1.94015
   A89        1.92512   0.00000  -0.00002   0.00000  -0.00002   1.92510
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   A92        1.86761  -0.00001  -0.00004   0.00001  -0.00003   1.86759
   A93        1.77115  -0.00000   0.00002  -0.00009  -0.00008   1.77107
   A94        1.94278   0.00000   0.00003  -0.00004  -0.00001   1.94277
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   A96        1.95540   0.00000  -0.00001   0.00009   0.00008   1.95548
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   A98        1.89911  -0.00001  -0.00007   0.00000  -0.00007   1.89904
   A99        1.91157  -0.00001   0.00010  -0.00007   0.00004   1.91161
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   A101       1.92554   0.00001   0.00006  -0.00001   0.00005   1.92559
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   A145       1.89820  -0.00000  -0.00001   0.00003   0.00002   1.89822
   A146       1.88534  -0.00001  -0.00002   0.00002  -0.00000   1.88534
   A147       1.94277  -0.00000   0.00001  -0.00001   0.00001   1.94278
   A148       1.96187   0.00001   0.00003  -0.00007  -0.00004   1.96183
   A149       1.87224   0.00003   0.00007   0.00002   0.00009   1.87233
   A150       1.89403  -0.00001  -0.00003   0.00000  -0.00003   1.89400
   A151       1.89786  -0.00001  -0.00002   0.00003   0.00001   1.89787
   A152       1.89353  -0.00002  -0.00006   0.00003  -0.00004   1.89349
   A153       1.92399  -0.00002  -0.00002  -0.00004  -0.00006   1.92392
   A154       1.91396   0.00001   0.00001   0.00001   0.00002   1.91397
   A155       1.94459   0.00004   0.00010   0.00004   0.00014   1.94474
   A156       1.89253  -0.00001  -0.00005  -0.00002  -0.00007   1.89247
   A157       1.89372  -0.00001  -0.00002  -0.00003  -0.00005   1.89366
   A158       1.89401  -0.00002  -0.00003   0.00005   0.00001   1.89403
    D1        2.52321  -0.00001   0.00000  -0.00032  -0.00031   2.52289
    D2        0.39934   0.00002  -0.00003  -0.00021  -0.00024   0.39910
    D3       -1.71911  -0.00002  -0.00018  -0.00020  -0.00039  -1.71949
    D4        0.96015  -0.00000  -0.00033   0.00046   0.00013   0.96028
    D5       -1.20273   0.00000  -0.00053   0.00062   0.00009  -1.20264
    D6        3.04423   0.00001  -0.00044   0.00056   0.00012   3.04436
    D7       -2.91259  -0.00002  -0.00028   0.00026  -0.00001  -2.91261
    D8        0.28823  -0.00001  -0.00028   0.00051   0.00023   0.28846
    D9        1.66876   0.00000   0.00021  -0.00036  -0.00015   1.66861
   D10       -0.51360   0.00001   0.00029  -0.00047  -0.00018  -0.51378
   D11       -2.57874  -0.00003   0.00008  -0.00036  -0.00028  -2.57902
   D12       -2.59272   0.00001   0.00083   0.00017   0.00100  -2.59172
   D13        1.44183  -0.00001   0.00081   0.00021   0.00102   1.44286
   D14       -0.60670  -0.00001   0.00080   0.00021   0.00101  -0.60569
   D15        1.02775   0.00003   0.00268   0.00059   0.00327   1.03102
   D16       -1.10124   0.00004   0.00268   0.00064   0.00332  -1.09792
   D17        3.10197   0.00003   0.00270   0.00064   0.00334   3.10531
   D18        3.12413   0.00000  -0.00083   0.00022  -0.00061   3.12353
   D19       -1.08027  -0.00001  -0.00086   0.00020  -0.00066  -1.08094
   D20        1.01744  -0.00001  -0.00085   0.00024  -0.00060   1.01683
   D21       -1.55584   0.00003   0.00348  -0.00180   0.00167  -1.55417
   D22        0.39143   0.00000   0.00330  -0.00176   0.00154   0.39296
   D23        2.45062   0.00004   0.00312  -0.00151   0.00161   2.45223
   D24       -2.87180  -0.00003   0.01082  -0.00808   0.00274  -2.86906
   D25        1.32324  -0.00002   0.01104  -0.00824   0.00280   1.32604
   D26       -0.80044  -0.00001   0.01139  -0.00840   0.00299  -0.79745
   D27        2.73776  -0.00002  -0.00002   0.00006   0.00005   2.73781
   D28       -1.39340   0.00001   0.00006   0.00009   0.00015  -1.39325
   D29        0.68419   0.00001   0.00005   0.00020   0.00024   0.68444
   D30       -3.11723  -0.00000   0.00004  -0.00007  -0.00003  -3.11725
   D31        1.08619  -0.00000   0.00006  -0.00009  -0.00003   1.08616
   D32       -1.03768   0.00001   0.00006  -0.00006   0.00001  -1.03767
   D33        0.97382   0.00000   0.00023  -0.00009   0.00014   0.97396
   D34        3.07954  -0.00000   0.00023  -0.00014   0.00009   3.07964
   D35       -1.17213  -0.00001   0.00019  -0.00004   0.00015  -1.17198
   D36       -3.00315   0.00004   0.00222  -0.00042   0.00180  -3.00135
   D37        1.20247   0.00003   0.00214  -0.00043   0.00171   1.20418
   D38       -0.92765   0.00004   0.00217  -0.00041   0.00176  -0.92589
   D39       -0.64866   0.00001   0.00012   0.00021   0.00033  -0.64833
   D40       -2.64414  -0.00000   0.00014   0.00010   0.00024  -2.64390
   D41        1.50149  -0.00001   0.00003   0.00007   0.00011   1.50160
   D42        2.79280   0.00001   0.00071  -0.00011   0.00059   2.79339
   D43        0.79732   0.00000   0.00072  -0.00022   0.00050   0.79782
   D44       -1.34023  -0.00001   0.00062  -0.00025   0.00037  -1.33987
   D45       -0.35321   0.00001   0.00005  -0.00002   0.00003  -0.35318
   D46        1.71736  -0.00003   0.00021  -0.00018   0.00003   1.71739
   D47       -2.38040   0.00002   0.00029  -0.00016   0.00013  -2.38027
   D48        2.48208   0.00000  -0.00053   0.00031  -0.00022   2.48186
   D49       -1.73053  -0.00003  -0.00037   0.00014  -0.00023  -1.73076
   D50        0.45489   0.00001  -0.00029   0.00017  -0.00012   0.45477
   D51        1.24544  -0.00000   0.00006  -0.00018  -0.00012   1.24532
   D52       -2.86982  -0.00001   0.00003  -0.00007  -0.00004  -2.86986
   D53       -0.68374  -0.00001  -0.00006  -0.00008  -0.00013  -0.68388
   D54       -1.59937   0.00001   0.00063  -0.00046   0.00016  -1.59921
   D55        0.56855   0.00001   0.00060  -0.00036   0.00024   0.56879
   D56        2.75463   0.00001   0.00051  -0.00036   0.00015   2.75478
   D57       -0.57814  -0.00000   0.00004  -0.00030  -0.00025  -0.57839
   D58       -2.58253   0.00001   0.00007  -0.00032  -0.00026  -2.58278
   D59        1.49274   0.00001  -0.00002  -0.00023  -0.00025   1.49249
   D60        1.43527  -0.00000   0.00007  -0.00025  -0.00018   1.43509
   D61       -0.56912   0.00001   0.00010  -0.00028  -0.00018  -0.56930
   D62       -2.77704   0.00001   0.00001  -0.00018  -0.00017  -2.77722
   D63       -2.61797  -0.00001  -0.00003  -0.00025  -0.00028  -2.61825
   D64        1.66083   0.00001  -0.00000  -0.00028  -0.00028   1.66054
   D65       -0.54710   0.00000  -0.00009  -0.00018  -0.00028  -0.54737
   D66        0.70633   0.00002  -0.00012   0.00070   0.00058   0.70690
   D67       -1.44747   0.00000  -0.00020   0.00069   0.00048  -1.44698
   D68        2.73846   0.00001  -0.00011   0.00069   0.00058   2.73904
   D69       -1.31002   0.00001  -0.00013   0.00061   0.00047  -1.30955
   D70        2.81937  -0.00000  -0.00021   0.00059   0.00038   2.81975
   D71        0.72211   0.00000  -0.00012   0.00059   0.00047   0.72258
   D72        2.73977   0.00000  -0.00005   0.00055   0.00049   2.74026
   D73        0.58597  -0.00001  -0.00013   0.00053   0.00040   0.58637
   D74       -1.51128  -0.00001  -0.00004   0.00053   0.00049  -1.51079
   D75        2.85818  -0.00001  -0.00034   0.00038   0.00003   2.85821
   D76        0.81985   0.00000  -0.00032   0.00037   0.00005   0.81991
   D77       -1.44812  -0.00001  -0.00034   0.00034  -0.00001  -1.44812
   D78       -1.41018   0.00000  -0.00043   0.00042  -0.00001  -1.41019
   D79        2.83468   0.00001  -0.00041   0.00042   0.00001   2.83469
   D80        0.56671  -0.00000  -0.00043   0.00038  -0.00005   0.56666
   D81        0.73134  -0.00001  -0.00046   0.00045  -0.00000   0.73133
   D82       -1.30699  -0.00000  -0.00043   0.00045   0.00002  -1.30697
   D83        2.70823  -0.00001  -0.00046   0.00041  -0.00005   2.70818
   D84        3.02720   0.00002  -0.00018   0.00024   0.00006   3.02726
   D85        0.84680  -0.00001  -0.00028   0.00016  -0.00012   0.84667
   D86       -1.32057   0.00003   0.00002   0.00009   0.00012  -1.32045
   D87        0.92683   0.00000  -0.00016   0.00019   0.00003   0.92685
   D88       -1.25358  -0.00003  -0.00026   0.00011  -0.00015  -1.25374
   D89        2.86224   0.00001   0.00004   0.00004   0.00009   2.86232
   D90       -1.19229   0.00002  -0.00007   0.00019   0.00011  -1.19217
   D91        2.91049  -0.00002  -0.00017   0.00011  -0.00007   2.91042
   D92        0.74312   0.00003   0.00013   0.00004   0.00017   0.74330
   D93        2.90926  -0.00002  -0.00004   0.00005   0.00000   2.90926
   D94       -1.27399   0.00003  -0.00029   0.00029   0.00001  -1.27398
   D95        0.81371  -0.00001  -0.00021   0.00014  -0.00007   0.81365
   D96       -1.25975  -0.00002  -0.00014   0.00012  -0.00002  -1.25977
   D97        0.84019   0.00003  -0.00038   0.00037  -0.00001   0.84018
   D98        2.92789  -0.00000  -0.00031   0.00022  -0.00009   2.92780
   D99        0.84470  -0.00002  -0.00011   0.00005  -0.00007   0.84464
   D100       2.94464   0.00004  -0.00036   0.00030  -0.00006   2.94459
   D101      -1.25084  -0.00000  -0.00028   0.00015  -0.00013  -1.25097
   D102       1.17802  -0.00000  -0.00016   0.00015  -0.00001   1.17801
   D103      -2.91482  -0.00000  -0.00016   0.00003  -0.00013  -2.91495
   D104      -0.85546   0.00000  -0.00018   0.00013  -0.00005  -0.85550
   D105      -0.96062  -0.00000  -0.00017   0.00014  -0.00003  -0.96065
   D106       1.22973  -0.00000  -0.00017   0.00002  -0.00015   1.22957
   D107      -2.99410   0.00000  -0.00019   0.00012  -0.00007  -2.99416
   D108      -2.97883   0.00000  -0.00010   0.00017   0.00007  -2.97876
   D109      -0.78848   0.00000  -0.00011   0.00005  -0.00006  -0.78854
   D110       1.27088   0.00001  -0.00012   0.00015   0.00003   1.27091
   D111      -1.02572   0.00000  -0.00040   0.00112   0.00071  -1.02501
   D112      -3.10815   0.00002  -0.00034   0.00116   0.00082  -3.10732
   D113       1.07782   0.00000  -0.00037   0.00107   0.00070   1.07852
   D114       1.11773  -0.00001  -0.00050   0.00101   0.00051   1.11823
   D115      -0.96470   0.00001  -0.00044   0.00105   0.00062  -0.96408
   D116      -3.06192  -0.00001  -0.00047   0.00096   0.00049  -3.06143
   D117      -3.13590  -0.00001  -0.00052   0.00108   0.00055  -3.13535
   D118       1.06486   0.00000  -0.00046   0.00112   0.00066   1.06552
   D119      -1.03236  -0.00001  -0.00049   0.00103   0.00054  -1.03182
   D120       3.06723   0.00001  -0.00006   0.00040   0.00035   3.06758
   D121      -1.13286   0.00001  -0.00004   0.00043   0.00039  -1.13246
   D122       0.99565   0.00001  -0.00012   0.00048   0.00035   0.99601
   D123      -1.11107  -0.00000  -0.00007   0.00034   0.00027  -1.11080
   D124       0.97203  -0.00000  -0.00006   0.00037   0.00031   0.97235
   D125       3.10054  -0.00001  -0.00014   0.00042   0.00027   3.10082
   D126       0.85733   0.00001  -0.00006   0.00030   0.00024   0.85757
   D127       2.94043   0.00001  -0.00005   0.00033   0.00029   2.94071
   D128      -1.21425   0.00000  -0.00013   0.00038   0.00025  -1.21400
   D129      -0.89734  -0.00000  -0.00011  -0.00010  -0.00021  -0.89755
   D130      -3.06782   0.00001  -0.00006  -0.00015  -0.00021  -3.06803
   D131       1.20158  -0.00001  -0.00021  -0.00008  -0.00029   1.20129
   D132      -3.05108  -0.00000  -0.00012  -0.00003  -0.00015  -3.05123
   D133       1.06163   0.00001  -0.00007  -0.00008  -0.00015   1.06147
   D134      -0.95216  -0.00001  -0.00022  -0.00001  -0.00023  -0.95239
   D135       1.25067  -0.00001  -0.00011   0.00001  -0.00010   1.25056
   D136      -0.91981   0.00000  -0.00007  -0.00004  -0.00010  -0.91991
   D137      -2.93360  -0.00002  -0.00021   0.00003  -0.00018  -2.93378
   D138       1.57102  -0.00000   0.00013  -0.00030  -0.00017   1.57085
   D139      -0.52017   0.00000   0.00015  -0.00028  -0.00013  -0.52030
   D140      -2.65775  -0.00003   0.00026  -0.00048  -0.00022  -2.65797
   D141      -1.50938   0.00001   0.00013  -0.00004   0.00008  -1.50929
   D142       2.68262   0.00002   0.00015  -0.00002   0.00012   2.68274
   D143       0.54504  -0.00002   0.00026  -0.00022   0.00003   0.54508
   D144       1.17340   0.00001   0.00001  -0.00004  -0.00003   1.17337
   D145      -0.95475   0.00001  -0.00001  -0.00007  -0.00008  -0.95483
   D146      -3.02347   0.00002   0.00002  -0.00007  -0.00005  -3.02352
   D147      -3.05133  -0.00001  -0.00009  -0.00001  -0.00009  -3.05142
   D148       1.10370  -0.00001  -0.00010  -0.00004  -0.00014   1.10356
   D149      -0.96502  -0.00000  -0.00008  -0.00003  -0.00011  -0.96513
   D150      -0.95437  -0.00000  -0.00010  -0.00001  -0.00011  -0.95448
   D151      -3.08253  -0.00001  -0.00012  -0.00004  -0.00016  -3.08268
   D152       1.13194   0.00000  -0.00009  -0.00003  -0.00012   1.13182
   D153       0.83559   0.00000   0.00021  -0.00008   0.00012   0.83571
   D154      -1.32174  -0.00001   0.00018  -0.00009   0.00010  -1.32164
   D155       2.91400  -0.00000   0.00023  -0.00015   0.00009   2.91409
   D156      -1.19748  -0.00000   0.00023  -0.00012   0.00011  -1.19738
   D157       2.92837  -0.00001   0.00020  -0.00012   0.00008   2.92845
   D158       0.88093  -0.00000   0.00025  -0.00018   0.00007   0.88100
   D159       2.97962   0.00001   0.00028  -0.00010   0.00018   2.97980
   D160       0.82229   0.00000   0.00026  -0.00011   0.00015   0.82244
   D161      -1.22515   0.00001   0.00031  -0.00017   0.00014  -1.22501
   D162      -0.84394   0.00001  -0.00014   0.00013  -0.00001  -0.84395
   D163       1.13194  -0.00002  -0.00018   0.00012  -0.00006   1.13188
   D164      -2.92719  -0.00000  -0.00009   0.00001  -0.00007  -2.92726
   D165      -2.92825   0.00002  -0.00031   0.00029  -0.00002  -2.92827
   D166      -0.95236  -0.00000  -0.00036   0.00028  -0.00008  -0.95244
   D167       1.27169   0.00001  -0.00026   0.00017  -0.00009   1.27160
   D168       1.21201   0.00001  -0.00023   0.00021  -0.00001   1.21200
   D169      -3.09529  -0.00001  -0.00027   0.00020  -0.00007  -3.09536
   D170      -0.87123   0.00000  -0.00017   0.00009  -0.00008  -0.87131
   D171       1.23033  -0.00000  -0.00083   0.00071  -0.00012   1.23022
   D172      -0.78528   0.00001  -0.00058   0.00056  -0.00002  -0.78530
   D173      -2.84838  -0.00001  -0.00046   0.00038  -0.00008  -2.84846
   D174      -3.00828   0.00000  -0.00085   0.00072  -0.00013  -3.00840
   D175       1.25929   0.00002  -0.00060   0.00057  -0.00003   1.25926
   D176      -0.80380  -0.00001  -0.00048   0.00039  -0.00009  -0.80389
   D177      -0.82772   0.00001  -0.00093   0.00076  -0.00017  -0.82789
   D178      -2.84334   0.00002  -0.00068   0.00060  -0.00007  -2.84341
   D179       1.37675  -0.00000  -0.00056   0.00043  -0.00013   1.37663
   D180       1.60854  -0.00000   0.00016  -0.00008   0.00007   1.60861
   D181      -2.70760  -0.00000   0.00015  -0.00007   0.00008  -2.70752
   D182      -0.53759  -0.00001   0.00012  -0.00012   0.00000  -0.53759
   D183      -0.40167   0.00001   0.00019  -0.00008   0.00011  -0.40156
   D184       1.56538   0.00001   0.00019  -0.00008   0.00012   1.56549
   D185      -2.54779  -0.00000   0.00016  -0.00012   0.00004  -2.54776
   D186      -2.62488   0.00000   0.00014   0.00001   0.00015  -2.62473
   D187      -0.65784  -0.00000   0.00014   0.00002   0.00016  -0.65768
   D188       1.51218  -0.00001   0.00010  -0.00002   0.00008   1.51226
   D189      -0.38940  -0.00001  -0.00022   0.00046   0.00024  -0.38916
   D190       1.68318  -0.00002  -0.00024   0.00047   0.00023   1.68341
   D191      -2.51060  -0.00002  -0.00018   0.00030   0.00012  -2.51048
   D192      -2.39658   0.00000  -0.00028   0.00053   0.00024  -2.39633
   D193      -0.32400  -0.00001  -0.00031   0.00054   0.00023  -0.32377
   D194       1.76541  -0.00001  -0.00024   0.00036   0.00012   1.76553
   D195       2.00431   0.00002  -0.00022   0.00056   0.00033   2.00464
   D196      -2.20629   0.00001  -0.00025   0.00057   0.00032  -2.20597
   D197      -0.11689   0.00001  -0.00018   0.00040   0.00021  -0.11668
   D198       2.99039  -0.00000   0.00025  -0.00029  -0.00004   2.99035
   D199       0.91107  -0.00001   0.00023  -0.00034  -0.00011   0.91096
   D200      -1.24260   0.00002   0.00039  -0.00031   0.00008  -1.24253
   D201      -1.30661   0.00000   0.00029  -0.00032  -0.00003  -1.30665
   D202       2.89725  -0.00000   0.00026  -0.00037  -0.00011   2.89715
   D203       0.74358   0.00002   0.00042  -0.00034   0.00008   0.74366
   D204       0.63008  -0.00000   0.00017  -0.00024  -0.00007   0.63000
   D205      -1.44924  -0.00001   0.00015  -0.00029  -0.00015  -1.44939
   D206       2.68027   0.00002   0.00031  -0.00026   0.00004   2.68032
   D207      -0.96251   0.00000   0.00002   0.00002   0.00004  -0.96247
   D208       1.18689   0.00001   0.00007   0.00002   0.00008   1.18697
   D209      -3.07636   0.00000   0.00004   0.00002   0.00006  -3.07630
   D210       1.08999  -0.00000  -0.00013   0.00009  -0.00004   1.08995
   D211      -3.04379  -0.00000  -0.00008   0.00008  -0.00000  -3.04379
   D212      -1.02385  -0.00001  -0.00011   0.00009  -0.00002  -1.02387
   D213      -3.03284   0.00002  -0.00015   0.00018   0.00003  -3.03281
   D214      -0.88344   0.00002  -0.00011   0.00018   0.00007  -0.88336
   D215       1.13650   0.00001  -0.00013   0.00018   0.00005   1.13655
   D216       1.03602   0.00001   0.00010  -0.00003   0.00007   1.03609
   D217      -1.08395   0.00000   0.00020  -0.00012   0.00008  -1.08387
   D218      -3.13826   0.00001   0.00027  -0.00011   0.00016  -3.13810
   D219      -1.00788   0.00000   0.00018  -0.00008   0.00010  -1.00779
   D220      -3.12785  -0.00001   0.00028  -0.00018   0.00010  -3.12775
   D221       1.10102   0.00000   0.00035  -0.00016   0.00019   1.10121
   D222      -3.13271   0.00002   0.00011   0.00000   0.00012  -3.13259
   D223       1.03051   0.00001   0.00021  -0.00010   0.00012   1.03063
   D224      -1.02380   0.00002   0.00028  -0.00008   0.00021  -1.02360
   D225      -1.11449   0.00000   0.00036  -0.00028   0.00007  -1.11442
   D226       1.04892  -0.00001   0.00053  -0.00049   0.00004   1.04896
   D227       3.09128   0.00001   0.00048  -0.00042   0.00006   3.09133
   D228       0.92358   0.00000   0.00044  -0.00036   0.00007   0.92365
   D229       3.08699  -0.00001   0.00062  -0.00057   0.00004   3.08703
   D230      -1.15385   0.00001   0.00056  -0.00050   0.00006  -1.15379
   D231       3.07541  -0.00001   0.00050  -0.00042   0.00008   3.07549
   D232      -1.04437  -0.00002   0.00068  -0.00062   0.00005  -1.04431
   D233       0.99799  -0.00000   0.00062  -0.00055   0.00007   0.99806
   D234       2.36101  -0.00002   0.00132  -0.00107   0.00025   2.36126
   D235      -1.81669  -0.00000   0.00129  -0.00101   0.00028  -1.81641
   D236       0.24926  -0.00000   0.00123  -0.00098   0.00025   0.24951
   D237       0.11660  -0.00001   0.00076  -0.00061   0.00015   0.11675
   D238       2.22209   0.00000   0.00072  -0.00054   0.00018   2.22227
   D239      -1.99515   0.00001   0.00067  -0.00052   0.00015  -1.99500
   D240      -1.87403  -0.00000   0.00098  -0.00077   0.00021  -1.87382
   D241       0.23146   0.00001   0.00094  -0.00070   0.00025   0.23170
   D242       2.29740   0.00001   0.00089  -0.00067   0.00022   2.29762
   D243      -0.45278  -0.00001   0.00014  -0.00040  -0.00027  -0.45305
   D244      -2.52687  -0.00001   0.00010  -0.00034  -0.00024  -2.52712
   D245       1.62596  -0.00001   0.00015  -0.00036  -0.00021   1.62574
   D246      -2.59270   0.00000   0.00018  -0.00048  -0.00029  -2.59300
   D247       1.61639  -0.00000   0.00014  -0.00041  -0.00027   1.61612
   D248      -0.51396   0.00000   0.00020  -0.00044  -0.00024  -0.51420
   D249       1.62720  -0.00000   0.00022  -0.00058  -0.00036   1.62685
   D250      -0.44689  -0.00000   0.00018  -0.00051  -0.00033  -0.44722
   D251      -2.57724   0.00000   0.00023  -0.00054  -0.00030  -2.57754
   D252      -1.75588   0.00001   0.00017  -0.00060  -0.00043  -1.75631
   D253       0.33181   0.00000   0.00023  -0.00058  -0.00036   0.33145
   D254       2.44856  -0.00001   0.00012  -0.00070  -0.00057   2.44799
   D255       2.56016   0.00000   0.00012  -0.00051  -0.00038   2.55977
   D256      -1.63534   0.00000   0.00018  -0.00049  -0.00031  -1.63565
   D257       0.48141  -0.00001   0.00008  -0.00061  -0.00053   0.48089
   D258       0.39750   0.00000   0.00014  -0.00058  -0.00044   0.39706
   D259       2.48519   0.00000   0.00020  -0.00056  -0.00037   2.48483
   D260      -1.68124  -0.00001   0.00010  -0.00068  -0.00058  -1.68182
         Item               Value     Threshold  Converged?
 Maximum Force            0.000254     0.000450     YES
 RMS     Force            0.000028     0.000300     YES
 Maximum Displacement     0.010692     0.001800     NO 
 RMS     Displacement     0.001068     0.001200     YES
 Predicted change in Energy=-4.237578D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C25H39NO9
 Framework group  C1[X(C25H39NO9)]
 Deg. of freedom   216
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -0.332623   -2.500543    1.475442
      2          1           0       -0.971044   -3.089847    1.033919
      3          8           0        5.270691   -1.117440   -0.821996
      4          1           0        5.369123   -0.925950    0.128343
      5          8           0        2.180518    0.651093    1.610946
      6          8           0        0.787880    3.390571   -0.170582
      7          8           0       -1.759666   -2.583998   -0.736335
      8          1           0       -0.990636   -2.753350   -1.310327
      9          8           0        0.893351   -2.522998   -1.207575
     10          8           0       -4.648957    0.300961    1.195896
     11          8           0       -3.870365   -0.495478   -1.902793
     12          8           0        4.189041   -0.221291    1.555271
     13          7           0       -0.067065   -0.189059    1.517835
     14          6           0       -2.805997   -1.059405    0.690655
     15          1           0       -3.616036   -1.580623    0.166986
     16          1           0       -2.691450   -1.542958    1.671405
     17          6           0        0.784381    1.011947   -0.413876
     18          6           0       -0.436866   -0.236088    2.928020
     19          1           0       -1.346673   -0.841656    3.028691
     20          1           0       -0.712534    0.793524    3.219253
     21          6           0       -2.807801    0.369704   -1.648895
     22          1           0       -2.674366    1.035197   -2.529211
     23          6           0        3.183845    0.090303    0.950770
     24          6           0        2.962357    2.457093   -0.661304
     25          1           0        3.197998    2.612685    0.404162
     26          1           0        3.330230    3.346773   -1.198773
     27          6           0       -0.244681   -1.359037    0.663291
     28          6           0       -1.558699   -1.283514   -0.178827
     29          6           0       -0.650793    1.057109   -1.013007
     30          1           0       -0.490739    1.469760   -2.021901
     31          6           0        0.782710    0.847882    1.106043
     32          1           0        0.517257    1.779044    1.620043
     33          6           0        3.059310   -0.067434   -0.564416
     34          6           0        1.028936   -1.520311   -0.219781
     35          1           0        1.769633   -1.868563    0.521140
     36          6           0       -1.688067    1.985134   -0.314358
     37          1           0       -1.427482    2.207540    0.728908
     38          1           0       -1.740952    2.952973   -0.833942
     39          6           0        3.638697    1.210124   -1.200313
     40          1           0        4.723664    1.238824   -1.023077
     41          1           0        3.491501    1.136049   -2.293663
     42          6           0       -3.027714    1.237935   -0.406220
     43          1           0       -3.875566    1.925720   -0.543814
     44          6           0        1.562354   -0.230995   -0.901382
     45          1           0        1.449547   -0.350140   -1.991049
     46          6           0       -3.280618    0.380185    0.858910
     47          1           0       -2.746433    0.855475    1.704820
     48          6           0        3.896919   -1.275673   -1.038996
     49          1           0        3.538243   -2.201572   -0.553563
     50          1           0        3.744663   -1.393510   -2.125192
     51          6           0        1.453642    2.352089   -0.845587
     52          1           0        1.261369    2.437889   -1.934263
     53          6           0       -1.429109   -0.247141   -1.311640
     54          1           0       -0.976996   -0.754837   -2.177624
     55          6           0       -3.739057   -1.249190   -3.075037
     56          1           0       -4.693132   -1.774704   -3.236574
     57          1           0       -2.931337   -1.999794   -2.989945
     58          1           0       -3.536777   -0.600047   -3.952129
     59          6           0        1.260505   -3.839641   -0.852195
     60          1           0        1.361549   -4.404765   -1.790911
     61          1           0        0.504196   -4.328507   -0.214387
     62          1           0        2.227967   -3.852827   -0.319033
     63          6           0       -5.146306    1.416777    1.872901
     64          1           0       -6.206597    1.221785    2.098556
     65          1           0       -5.084743    2.345160    1.269079
     66          1           0       -4.604530    1.590492    2.826097
     67          6           0        0.717579    4.609715   -0.852706
     68          1           0        0.197771    4.497668   -1.826036
     69          1           0        1.717546    5.048876   -1.036474
     70          1           0        0.141737    5.304395   -0.222154
     71          6           0        0.631269   -0.772003    3.880799
     72          1           0        0.917627   -1.796514    3.594625
     73          1           0        0.232679   -0.795608    4.910459
     74          1           0        1.533441   -0.141051    3.869422
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.1879302           0.1082873           0.0972936
 Standard basis: def2SVPP (5D, 7F)
 There are   603 symmetry adapted cartesian basis functions of A   symmetry.
 There are   568 symmetry adapted basis functions of A   symmetry.
   568 basis functions,  1031 primitive gaussians,   603 cartesian basis functions
   134 alpha electrons      134 beta electrons
       nuclear repulsion energy      4769.0454053896 Hartrees.
 NAtoms=   74 NActive=   74 NUniq=   74 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Nuclear repulsion after empirical dispersion term =     4768.9485063018 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : C-PCM.
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : On-the-fly selection.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   74.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Chloroform, Eps=   4.711300 Eps(inf)=   2.090627
 ------------------------------------------------------------------------------
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   41616 NPrTT=  166748 LenC2=   38216 LenP2D=  100310.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   568 RedAO= T EigKep=  3.05D-04  NBF=   568
 NBsUse=   568 1.00D-06 EigRej= -1.00D+00 NBFU=   568
 Initial guess from the checkpoint file:  "checkpoint.chk"
 B after Tr=     0.000000   -0.000000   -0.000000
         Rot=    1.000000   -0.000116   -0.000006    0.000018 Ang=  -0.01 deg.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Inv3:  Mode=1 IEnd=    42322608.
 Iteration    1 A*A^-1 deviation from unit magnitude is 1.89D-14 for   3755.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.00D-15 for   3743    303.
 Iteration    1 A^-1*A deviation from unit magnitude is 1.89D-14 for   3755.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.33D-15 for   3159   1635.
 Error on total polarization charges =  0.00896
 SCF Done:  E(RwB97XD) =  -1706.07876829     A.U. after    7 cycles
            NFock=  7  Conv=0.42D-08     -V/T= 2.0094
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   41616 NPrTT=  166748 LenC2=   38216 LenP2D=  100310.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8          -0.000045688   -0.000024177    0.000122600
      2        1           0.000058371    0.000022925   -0.000111414
      3        8           0.000067779   -0.000087297   -0.000137378
      4        1          -0.000013366    0.000097798    0.000108579
      5        8          -0.000025113   -0.000030658   -0.000007953
      6        8           0.000034231   -0.000013830   -0.000051524
      7        8           0.000157034    0.000182037    0.000101294
      8        1          -0.000139410   -0.000177579   -0.000060807
      9        8          -0.000023222   -0.000069299   -0.000069744
     10        8          -0.000034873   -0.000037194    0.000051763
     11        8          -0.000063370   -0.000010607    0.000011453
     12        8          -0.000037155    0.000014716    0.000030329
     13        7           0.000090250   -0.000014218    0.000050892
     14        6           0.000007481    0.000031851   -0.000055886
     15        1          -0.000026942   -0.000006037    0.000026860
     16        1           0.000005117    0.000012272   -0.000000789
     17        6           0.000020591    0.000009418   -0.000012928
     18        6           0.000010763    0.000039756   -0.000012983
     19        1          -0.000042023   -0.000043783    0.000032446
     20        1          -0.000013368    0.000012919   -0.000015443
     21        6           0.000023641   -0.000029585   -0.000014251
     22        1           0.000000640    0.000023264   -0.000000285
     23        6           0.000022314    0.000004688   -0.000031785
     24        6           0.000044218    0.000006018    0.000008719
     25        1           0.000002379   -0.000032171   -0.000015461
     26        1          -0.000031132    0.000048282   -0.000020463
     27        6          -0.000049165   -0.000033852   -0.000067130
     28        6           0.000016674   -0.000004522   -0.000017425
     29        6           0.000003369    0.000045439   -0.000020329
     30        1           0.000008307    0.000032461    0.000009152
     31        6          -0.000052985   -0.000021774    0.000011996
     32        1           0.000025705    0.000055557   -0.000000136
     33        6          -0.000020850   -0.000015892    0.000025011
     34        6          -0.000018953    0.000024632    0.000102495
     35        1           0.000036635    0.000004736   -0.000038136
     36        6           0.000020817    0.000030336   -0.000001519
     37        1           0.000012453   -0.000040691   -0.000046022
     38        1          -0.000009249    0.000011942    0.000010231
     39        6           0.000011257   -0.000013065    0.000003471
     40        1           0.000004450   -0.000002991   -0.000016129
     41        1          -0.000009049    0.000010620    0.000022610
     42        6          -0.000022394   -0.000024028    0.000051619
     43        1          -0.000009224    0.000013804    0.000005697
     44        6           0.000009809    0.000012596    0.000009575
     45        1          -0.000012152    0.000031486    0.000002026
     46        6           0.000060582    0.000016035    0.000025700
     47        1           0.000008232   -0.000013065   -0.000052637
     48        6          -0.000026237   -0.000015043   -0.000008694
     49        1          -0.000002051   -0.000008876    0.000008210
     50        1          -0.000018052    0.000005741    0.000009124
     51        6          -0.000047663   -0.000061767    0.000040044
     52        1          -0.000010129    0.000035642    0.000014022
     53        6           0.000071744   -0.000067403    0.000027210
     54        1          -0.000039880    0.000021996   -0.000015180
     55        6          -0.000008638   -0.000030183   -0.000014254
     56        1           0.000003048   -0.000035762    0.000010279
     57        1           0.000066615    0.000007892    0.000012720
     58        1          -0.000027576    0.000059600   -0.000002334
     59        6          -0.000032791    0.000056583   -0.000023193
     60        1           0.000016932    0.000018642    0.000027338
     61        1          -0.000029804   -0.000072260    0.000015848
     62        1           0.000032946   -0.000000555   -0.000034332
     63        6           0.000001118   -0.000008143    0.000028042
     64        1          -0.000014297   -0.000025077    0.000018866
     65        1          -0.000036077    0.000071969   -0.000017630
     66        1           0.000042415   -0.000027393   -0.000056401
     67        6          -0.000044805   -0.000026155    0.000023734
     68        1          -0.000014951    0.000025346    0.000042481
     69        1           0.000053751    0.000053613   -0.000038852
     70        1          -0.000021315   -0.000027247   -0.000004130
     71        6           0.000045402   -0.000012010    0.000029769
     72        1          -0.000000474    0.000009018   -0.000011950
     73        1          -0.000013100   -0.000018144   -0.000012696
     74        1          -0.000009548    0.000020704   -0.000014004
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000182037 RMS     0.000043057

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000233257 RMS     0.000021760
 Search for a local minimum.
 Step number  22 out of a maximum of  444
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    6    7    8    9   10
                                                     11   12   13   14   15
                                                     16   17   18   19   20
                                                     21   22
 DE= -7.62D-07 DEPred=-4.24D-07 R= 1.80D+00
 Trust test= 1.80D+00 RLast= 9.66D-03 DXMaxT set to 5.55D-01
 ITU=  0 -1  0  0  0  0  1  1  1  1  0  1  0  1  1  0  1  1  0  0
 ITU=  1  0
     Eigenvalues ---    0.00076   0.00272   0.00352   0.00450   0.00589
     Eigenvalues ---    0.00642   0.00678   0.00726   0.00776   0.00902
     Eigenvalues ---    0.01003   0.01215   0.01258   0.01281   0.01338
     Eigenvalues ---    0.01366   0.01411   0.01418   0.01448   0.01513
     Eigenvalues ---    0.01591   0.01653   0.01952   0.02044   0.02271
     Eigenvalues ---    0.02346   0.02455   0.02716   0.03082   0.03118
     Eigenvalues ---    0.03240   0.03346   0.03756   0.03788   0.03988
     Eigenvalues ---    0.04031   0.04116   0.04125   0.04240   0.04390
     Eigenvalues ---    0.04491   0.04609   0.04645   0.04738   0.04793
     Eigenvalues ---    0.04859   0.04906   0.04999   0.05106   0.05306
     Eigenvalues ---    0.05352   0.05379   0.05405   0.05440   0.05543
     Eigenvalues ---    0.05557   0.05589   0.05690   0.05780   0.05819
     Eigenvalues ---    0.05874   0.05914   0.06098   0.06336   0.06554
     Eigenvalues ---    0.06854   0.07030   0.07120   0.07130   0.07308
     Eigenvalues ---    0.07456   0.07628   0.07831   0.07988   0.08033
     Eigenvalues ---    0.08128   0.08394   0.08633   0.08794   0.08979
     Eigenvalues ---    0.09043   0.09557   0.09865   0.09923   0.09954
     Eigenvalues ---    0.09990   0.10095   0.10147   0.10268   0.10427
     Eigenvalues ---    0.10448   0.10491   0.10496   0.10518   0.10738
     Eigenvalues ---    0.11153   0.11371   0.11794   0.11908   0.12349
     Eigenvalues ---    0.13097   0.13216   0.14229   0.14421   0.14792
     Eigenvalues ---    0.15150   0.15498   0.15870   0.15972   0.15987
     Eigenvalues ---    0.15998   0.15999   0.16000   0.16000   0.16002
     Eigenvalues ---    0.16007   0.16016   0.16022   0.16061   0.16165
     Eigenvalues ---    0.16211   0.16381   0.16608   0.17230   0.17912
     Eigenvalues ---    0.18299   0.18729   0.19172   0.20055   0.21379
     Eigenvalues ---    0.22101   0.22480   0.22736   0.23937   0.24136
     Eigenvalues ---    0.24209   0.24812   0.25063   0.25213   0.25223
     Eigenvalues ---    0.25699   0.25743   0.25798   0.26114   0.26270
     Eigenvalues ---    0.26543   0.26847   0.27346   0.27464   0.27870
     Eigenvalues ---    0.28148   0.28259   0.28474   0.28891   0.29621
     Eigenvalues ---    0.29752   0.29965   0.30897   0.32022   0.32474
     Eigenvalues ---    0.34933   0.35530   0.36731   0.38359   0.39602
     Eigenvalues ---    0.39965   0.40599   0.40993   0.41745   0.41963
     Eigenvalues ---    0.42217   0.42571   0.42714   0.43410   0.45031
     Eigenvalues ---    0.47404   0.51096   0.51304   0.51349   0.51378
     Eigenvalues ---    0.51385   0.51393   0.51402   0.51508   0.51891
     Eigenvalues ---    0.53179   0.53340   0.53356   0.53375   0.53378
     Eigenvalues ---    0.53383   0.53392   0.53407   0.53420   0.53505
     Eigenvalues ---    0.53681   0.53924   0.54265   0.55412   0.55423
     Eigenvalues ---    0.55429   0.55450   0.55460   0.55480   0.55493
     Eigenvalues ---    0.55503   0.55513   0.55545   0.55571   0.55622
     Eigenvalues ---    0.55693   0.56429   0.88187   0.96835   1.00959
     Eigenvalues ---    1.01529
 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:    22   21   20   19   18   17   16   15   14   13
 RFO step:  Lambda=-1.56486646D-06.
 DIIS inversion failure, remove point  10.
 DIIS inversion failure, remove point   9.
 DIIS inversion failure, remove point   8.
 DIIS inversion failure, remove point   7.
 DIIS inversion failure, remove point   6.
 DIIS inversion failure, remove point   5.
 RFO-DIIS uses    4 points instead of   10
 DidBck=F Rises=F RFO-DIIS coefs:    1.42326   -0.01547   -2.00000    1.59221    0.00000
                  RFO-DIIS coefs:    0.00000    0.00000    0.00000    0.00000    0.00000
 Iteration  1 RMS(Cart)=  0.00122288 RMS(Int)=  0.00000204
 Iteration  2 RMS(Cart)=  0.00000214 RMS(Int)=  0.00000005
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000005
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.84169   0.00012   0.00009  -0.00003   0.00006   1.84174
    R2        2.65260  -0.00001  -0.00001   0.00008   0.00007   2.65266
    R3        1.84139   0.00015   0.00014  -0.00008   0.00006   1.84146
    R4        2.64520  -0.00006  -0.00005   0.00005  -0.00000   2.64520
    R5        2.50486  -0.00001   0.00002   0.00003   0.00005   2.50491
    R6        2.83303   0.00002  -0.00000  -0.00009  -0.00009   2.83293
    R7        2.65728  -0.00002  -0.00000   0.00005   0.00004   2.65732
    R8        2.64329  -0.00002  -0.00004   0.00002  -0.00002   2.64326
    R9        1.84144   0.00023   0.00018  -0.00006   0.00013   1.84157
   R10        2.70070  -0.00004  -0.00002  -0.00004  -0.00006   2.70064
   R11        2.67214   0.00009   0.00002   0.00027   0.00029   2.67244
   R12        2.66890   0.00002   0.00003   0.00006   0.00009   2.66899
   R13        2.66725  -0.00005  -0.00012  -0.00001  -0.00012   2.66713
   R14        2.63936  -0.00002  -0.00005   0.00003  -0.00002   2.63934
   R15        2.63347  -0.00002  -0.00005   0.00003  -0.00002   2.63345
   R16        2.64527  -0.00001  -0.00000   0.00005   0.00005   2.64531
   R17        2.29345   0.00005   0.00003  -0.00000   0.00003   2.29349
   R18        2.75640   0.00001  -0.00000   0.00001   0.00001   2.75641
   R19        2.75838   0.00005   0.00011   0.00005   0.00016   2.75855
   R20        2.65029  -0.00002   0.00003  -0.00003  -0.00000   2.65029
   R21        2.07187  -0.00004  -0.00006  -0.00001  -0.00007   2.07180
   R22        2.07768   0.00001   0.00003   0.00004   0.00007   2.07775
   R23        2.90427   0.00001   0.00000   0.00003   0.00004   2.90431
   R24        2.88206   0.00002   0.00003  -0.00011  -0.00007   2.88199
   R25        2.94016   0.00003   0.00003   0.00008   0.00011   2.94027
   R26        2.88892   0.00001   0.00003  -0.00002   0.00000   2.88892
   R27        2.92011   0.00001   0.00002   0.00007   0.00009   2.92020
   R28        2.94595   0.00001  -0.00002   0.00012   0.00010   2.94605
   R29        2.07405  -0.00007  -0.00010  -0.00002  -0.00011   2.07394
   R30        2.08805  -0.00002  -0.00002  -0.00000  -0.00003   2.08802
   R31        2.88819  -0.00002  -0.00006   0.00002  -0.00003   2.88816
   R32        2.10061  -0.00002  -0.00004  -0.00001  -0.00005   2.10056
   R33        2.89469   0.00001   0.00003  -0.00003   0.00000   2.89469
   R34        2.92452  -0.00001  -0.00006  -0.00002  -0.00008   2.92444
   R35        2.88836   0.00000  -0.00000   0.00001   0.00001   2.88837
   R36        2.08295  -0.00003  -0.00005  -0.00002  -0.00006   2.08289
   R37        2.08362  -0.00006  -0.00008  -0.00001  -0.00009   2.08353
   R38        2.86772  -0.00002  -0.00002  -0.00005  -0.00006   2.86765
   R39        2.87909  -0.00003  -0.00008  -0.00007  -0.00015   2.87894
   R40        2.95276   0.00003  -0.00000   0.00001   0.00001   2.95277
   R41        2.94453   0.00002  -0.00012   0.00019   0.00006   2.94460
   R42        2.91173   0.00000   0.00005   0.00005   0.00011   2.91184
   R43        2.08193  -0.00003  -0.00004  -0.00004  -0.00008   2.08185
   R44        2.94293  -0.00001  -0.00003   0.00009   0.00006   2.94298
   R45        2.92512  -0.00003  -0.00011   0.00002  -0.00009   2.92504
   R46        2.07158   0.00002   0.00003   0.00000   0.00003   2.07161
   R47        2.91055  -0.00000  -0.00003  -0.00001  -0.00004   2.91051
   R48        2.91605   0.00003   0.00006   0.00005   0.00011   2.91616
   R49        2.91940   0.00000   0.00002   0.00004   0.00006   2.91947
   R50        2.08631  -0.00004  -0.00003  -0.00006  -0.00009   2.08621
   R51        2.93453  -0.00002  -0.00013   0.00009  -0.00004   2.93449
   R52        2.07506  -0.00006  -0.00009  -0.00005  -0.00013   2.07493
   R53        2.07825  -0.00001  -0.00001   0.00004   0.00003   2.07828
   R54        2.90391  -0.00004  -0.00008  -0.00008  -0.00016   2.90375
   R55        2.07818  -0.00001  -0.00001  -0.00000  -0.00001   2.07817
   R56        2.08947  -0.00002  -0.00004  -0.00001  -0.00004   2.08942
   R57        2.07941  -0.00001  -0.00001  -0.00001  -0.00002   2.07940
   R58        2.92770  -0.00001   0.00000   0.00005   0.00005   2.92776
   R59        2.08238  -0.00002  -0.00003   0.00000  -0.00003   2.08235
   R60        2.09309  -0.00005  -0.00009  -0.00007  -0.00016   2.09294
   R61        2.08863  -0.00001  -0.00001  -0.00003  -0.00003   2.08859
   R62        2.08461  -0.00002  -0.00002  -0.00001  -0.00004   2.08457
   R63        2.09542  -0.00004  -0.00006  -0.00005  -0.00011   2.09531
   R64        2.08049   0.00001   0.00004  -0.00002   0.00002   2.08051
   R65        2.08086  -0.00002  -0.00002   0.00000  -0.00002   2.08084
   R66        2.08989  -0.00007  -0.00009  -0.00002  -0.00011   2.08978
   R67        2.09716  -0.00007  -0.00011   0.00001  -0.00010   2.09706
   R68        2.07935  -0.00004  -0.00003  -0.00003  -0.00006   2.07930
   R69        2.08538  -0.00008  -0.00001  -0.00014  -0.00016   2.08523
   R70        2.08763  -0.00004  -0.00009   0.00001  -0.00008   2.08755
   R71        2.08141  -0.00003  -0.00004   0.00000  -0.00004   2.08137
   R72        2.09605  -0.00008  -0.00012   0.00000  -0.00012   2.09593
   R73        2.09775  -0.00008  -0.00012  -0.00000  -0.00012   2.09763
   R74        2.09591  -0.00005  -0.00006   0.00000  -0.00006   2.09586
   R75        2.09288  -0.00008  -0.00014  -0.00001  -0.00015   2.09273
   R76        2.08022  -0.00003  -0.00004  -0.00000  -0.00004   2.08018
   R77        2.08172   0.00001   0.00003   0.00000   0.00003   2.08175
   R78        2.08695  -0.00002  -0.00003   0.00000  -0.00003   2.08692
   R79        2.08054  -0.00002  -0.00003   0.00001  -0.00002   2.08052
    A1        1.84487  -0.00003  -0.00004   0.00006   0.00002   1.84489
    A2        1.84684  -0.00003  -0.00005  -0.00001  -0.00007   1.84677
    A3        2.20626   0.00002   0.00011  -0.00008   0.00003   2.20629
    A4        2.01904   0.00001  -0.00006  -0.00013  -0.00019   2.01885
    A5        1.85142  -0.00001   0.00012  -0.00003   0.00009   1.85151
    A6        2.04919   0.00001   0.00020  -0.00027  -0.00007   2.04912
    A7        1.99995   0.00004   0.00010  -0.00003   0.00007   2.00002
    A8        1.99910   0.00003   0.00007   0.00002   0.00010   1.99920
    A9        2.10517   0.00000  -0.00013  -0.00006  -0.00019   2.10498
   A10        2.05028  -0.00000   0.00004  -0.00001   0.00004   2.05032
   A11        2.08801  -0.00000  -0.00007   0.00015   0.00008   2.08809
   A12        1.86916  -0.00001   0.00000   0.00003   0.00004   1.86919
   A13        1.83390  -0.00000  -0.00003  -0.00014  -0.00017   1.83373
   A14        1.84575   0.00001   0.00008   0.00010   0.00019   1.84594
   A15        1.93475   0.00001   0.00010   0.00015   0.00025   1.93500
   A16        1.92747   0.00000  -0.00002  -0.00004  -0.00007   1.92740
   A17        2.04050  -0.00002  -0.00012  -0.00011  -0.00022   2.04028
   A18        1.96596   0.00000  -0.00003   0.00008   0.00006   1.96602
   A19        1.94579   0.00001   0.00008  -0.00004   0.00004   1.94583
   A20        1.83839  -0.00000   0.00001   0.00008   0.00009   1.83848
   A21        1.80071  -0.00000  -0.00007  -0.00003  -0.00010   1.80060
   A22        1.94771   0.00000   0.00006  -0.00004   0.00002   1.94773
   A23        1.96922  -0.00001  -0.00005  -0.00006  -0.00011   1.96911
   A24        1.89297   0.00000  -0.00008  -0.00001  -0.00009   1.89288
   A25        1.86296   0.00000   0.00008   0.00001   0.00009   1.86305
   A26        2.02285   0.00001   0.00003   0.00001   0.00005   2.02290
   A27        1.85787   0.00000   0.00005   0.00008   0.00013   1.85800
   A28        1.90570  -0.00001  -0.00012  -0.00008  -0.00021   1.90550
   A29        1.91430  -0.00000   0.00006  -0.00001   0.00005   1.91434
   A30        1.89539  -0.00000  -0.00002  -0.00010  -0.00012   1.89527
   A31        1.97168  -0.00000   0.00002   0.00007   0.00009   1.97177
   A32        2.06180   0.00000  -0.00000   0.00010   0.00010   2.06189
   A33        1.89690   0.00000   0.00002  -0.00006  -0.00004   1.89686
   A34        1.87997   0.00000   0.00004  -0.00001   0.00003   1.88000
   A35        1.74876  -0.00000  -0.00004  -0.00001  -0.00005   1.74871
   A36        2.07999  -0.00002  -0.00002  -0.00006  -0.00008   2.07991
   A37        2.06658  -0.00001  -0.00004  -0.00003  -0.00006   2.06651
   A38        2.13501   0.00003   0.00005   0.00008   0.00012   2.13513
   A39        1.86081  -0.00000  -0.00007   0.00003  -0.00005   1.86076
   A40        1.94341  -0.00000   0.00003  -0.00002   0.00000   1.94341
   A41        1.91596   0.00001   0.00012  -0.00001   0.00011   1.91607
   A42        1.91898  -0.00001  -0.00012  -0.00006  -0.00018   1.91880
   A43        1.90397   0.00001   0.00006   0.00004   0.00009   1.90406
   A44        1.91957   0.00001  -0.00001   0.00003   0.00002   1.91960
   A45        1.89729   0.00000  -0.00001   0.00005   0.00005   1.89733
   A46        1.87386  -0.00001   0.00004  -0.00016  -0.00012   1.87374
   A47        1.87019   0.00000  -0.00007   0.00015   0.00008   1.87027
   A48        1.95962  -0.00001  -0.00011  -0.00006  -0.00017   1.95945
   A49        1.89155  -0.00001  -0.00008   0.00015   0.00007   1.89163
   A50        1.96811   0.00003   0.00022  -0.00012   0.00010   1.96821
   A51        1.81241  -0.00001  -0.00003  -0.00006  -0.00009   1.81231
   A52        1.85930  -0.00000   0.00002  -0.00013  -0.00012   1.85918
   A53        1.91461   0.00000  -0.00003   0.00019   0.00016   1.91478
   A54        1.96562   0.00001  -0.00001   0.00001   0.00000   1.96562
   A55        1.96721   0.00000   0.00003   0.00001   0.00005   1.96726
   A56        1.93694  -0.00000   0.00001  -0.00002  -0.00001   1.93692
   A57        1.80236   0.00000   0.00004  -0.00004   0.00000   1.80236
   A58        2.04759  -0.00001   0.00002  -0.00006  -0.00004   2.04755
   A59        2.11023   0.00001   0.00005   0.00012   0.00017   2.11039
   A60        1.85916  -0.00000  -0.00009   0.00003  -0.00006   1.85910
   A61        1.78439  -0.00001  -0.00007  -0.00008  -0.00015   1.78424
   A62        1.82735   0.00000   0.00001   0.00001   0.00003   1.82738
   A63        1.94873   0.00002   0.00021   0.00001   0.00022   1.94895
   A64        1.92614  -0.00001  -0.00001  -0.00000  -0.00001   1.92613
   A65        1.75114   0.00001   0.00007  -0.00010  -0.00004   1.75110
   A66        1.95189  -0.00001  -0.00015   0.00006  -0.00009   1.95180
   A67        1.92159  -0.00003  -0.00029   0.00001  -0.00028   1.92131
   A68        1.95549   0.00003   0.00020  -0.00000   0.00020   1.95569
   A69        1.86819   0.00001   0.00002   0.00007   0.00009   1.86828
   A70        1.88226   0.00000  -0.00010   0.00007  -0.00003   1.88223
   A71        1.91885  -0.00000   0.00001  -0.00001   0.00000   1.91885
   A72        1.94195  -0.00001   0.00002  -0.00018  -0.00016   1.94179
   A73        1.89435  -0.00000  -0.00003  -0.00005  -0.00009   1.89427
   A74        1.95626   0.00001   0.00007   0.00010   0.00018   1.95644
   A75        1.97242   0.00004   0.00025  -0.00023   0.00001   1.97244
   A76        1.88543  -0.00001  -0.00012   0.00018   0.00006   1.88549
   A77        1.89132  -0.00003  -0.00012  -0.00020  -0.00032   1.89099
   A78        1.77286  -0.00000  -0.00014   0.00020   0.00006   1.77292
   A79        2.03040  -0.00001   0.00002  -0.00009  -0.00007   2.03033
   A80        1.90288   0.00002   0.00011   0.00021   0.00032   1.90319
   A81        1.97019  -0.00001  -0.00005  -0.00000  -0.00005   1.97014
   A82        1.92251   0.00001   0.00001  -0.00007  -0.00006   1.92245
   A83        1.83805   0.00000  -0.00002  -0.00003  -0.00005   1.83800
   A84        1.85671  -0.00000  -0.00005   0.00002  -0.00002   1.85669
   A85        1.94138   0.00001   0.00005   0.00016   0.00021   1.94159
   A86        1.93665   0.00000   0.00005  -0.00008  -0.00003   1.93662
   A87        1.94689   0.00000   0.00002  -0.00000   0.00002   1.94690
   A88        1.94015   0.00001   0.00005  -0.00001   0.00005   1.94020
   A89        1.92510  -0.00000  -0.00004   0.00001  -0.00003   1.92507
   A90        1.90312  -0.00000   0.00002   0.00002   0.00004   1.90316
   A91        1.87822   0.00000   0.00001  -0.00002  -0.00002   1.87821
   A92        1.86759  -0.00000  -0.00006  -0.00000  -0.00007   1.86752
   A93        1.77107  -0.00000   0.00001  -0.00011  -0.00010   1.77098
   A94        1.94277   0.00001   0.00003  -0.00003  -0.00001   1.94276
   A95        1.95205  -0.00000  -0.00003   0.00019   0.00015   1.95221
   A96        1.95548   0.00000   0.00005   0.00008   0.00013   1.95561
   A97        1.94196   0.00001   0.00005  -0.00010  -0.00005   1.94191
   A98        1.89904  -0.00001  -0.00010  -0.00002  -0.00012   1.89892
   A99        1.91161  -0.00000   0.00007   0.00003   0.00009   1.91170
   A100       1.93523   0.00001  -0.00002   0.00013   0.00010   1.93534
   A101       1.92559   0.00001   0.00006  -0.00005   0.00001   1.92560
   A102       1.90222   0.00002  -0.00006   0.00025   0.00018   1.90240
   A103       1.90361  -0.00001   0.00003  -0.00009  -0.00006   1.90355
   A104       1.88504  -0.00002  -0.00007  -0.00026  -0.00033   1.88471
   A105       1.84944  -0.00001  -0.00001   0.00000  -0.00001   1.84944
   A106       1.96524   0.00001   0.00006   0.00004   0.00010   1.96534
   A107       1.88525   0.00000   0.00007   0.00005   0.00012   1.88538
   A108       1.96244   0.00001   0.00005   0.00007   0.00012   1.96256
   A109       1.91688  -0.00001  -0.00014  -0.00019  -0.00033   1.91655
   A110       1.88320  -0.00000  -0.00004   0.00002  -0.00002   1.88318
   A111       1.97804  -0.00003  -0.00017   0.00013  -0.00004   1.97800
   A112       1.92314   0.00001   0.00004  -0.00014  -0.00011   1.92304
   A113       1.87568  -0.00000   0.00004   0.00000   0.00004   1.87571
   A114       1.92230   0.00001   0.00011  -0.00007   0.00003   1.92233
   A115       1.88724   0.00002   0.00003   0.00002   0.00006   1.88730
   A116       1.87359  -0.00000  -0.00004   0.00006   0.00002   1.87361
   A117       1.87410  -0.00001  -0.00003   0.00012   0.00009   1.87419
   A118       1.93894   0.00000   0.00005  -0.00022  -0.00017   1.93877
   A119       1.90928   0.00000  -0.00000   0.00000   0.00000   1.90928
   A120       2.03855   0.00001   0.00002   0.00002   0.00004   2.03859
   A121       1.83793  -0.00001  -0.00010  -0.00000  -0.00010   1.83782
   A122       1.85994   0.00000   0.00006   0.00009   0.00015   1.86009
   A123       1.93198   0.00001   0.00002   0.00009   0.00011   1.93209
   A124       1.72556  -0.00000   0.00003  -0.00006  -0.00002   1.72553
   A125       1.95868   0.00001   0.00015   0.00008   0.00023   1.95891
   A126       2.05690  -0.00001  -0.00007   0.00000  -0.00006   2.05683
   A127       1.87828  -0.00002  -0.00022  -0.00009  -0.00031   1.87797
   A128       1.91115   0.00001   0.00013  -0.00002   0.00011   1.91126
   A129       1.87396   0.00002   0.00011  -0.00001   0.00010   1.87406
   A130       1.94929  -0.00001  -0.00011  -0.00004  -0.00015   1.94914
   A131       1.94335   0.00001   0.00001  -0.00003  -0.00002   1.94333
   A132       1.89672  -0.00000   0.00009   0.00004   0.00012   1.89685
   A133       1.89773  -0.00002  -0.00010   0.00000  -0.00010   1.89763
   A134       1.90148  -0.00000   0.00000   0.00004   0.00005   1.90152
   A135       1.86293  -0.00001   0.00020  -0.00035  -0.00015   1.86279
   A136       1.96087   0.00001  -0.00014   0.00019   0.00005   1.96092
   A137       1.93931   0.00001   0.00009  -0.00007   0.00002   1.93934
   A138       1.90550  -0.00000  -0.00015   0.00026   0.00011   1.90560
   A139       1.90200  -0.00000   0.00019  -0.00016   0.00003   1.90202
   A140       1.89227  -0.00001  -0.00018   0.00012  -0.00006   1.89222
   A141       1.87618   0.00002   0.00007  -0.00001   0.00006   1.87625
   A142       1.96605   0.00001   0.00000  -0.00003  -0.00003   1.96602
   A143       1.94706   0.00000   0.00000  -0.00003  -0.00002   1.94703
   A144       1.88929  -0.00001  -0.00005   0.00002  -0.00003   1.88927
   A145       1.89822  -0.00001  -0.00000   0.00003   0.00002   1.89824
   A146       1.88534  -0.00001  -0.00003   0.00002  -0.00001   1.88533
   A147       1.94278  -0.00000  -0.00000  -0.00001  -0.00001   1.94277
   A148       1.96183   0.00002   0.00004  -0.00003   0.00001   1.96185
   A149       1.87233   0.00002   0.00011   0.00001   0.00012   1.87244
   A150       1.89400  -0.00001  -0.00004   0.00000  -0.00003   1.89397
   A151       1.89787  -0.00001  -0.00003   0.00002  -0.00001   1.89786
   A152       1.89349  -0.00002  -0.00008   0.00000  -0.00008   1.89342
   A153       1.92392  -0.00001  -0.00006  -0.00004  -0.00010   1.92382
   A154       1.91397   0.00001   0.00003   0.00001   0.00003   1.91401
   A155       1.94474   0.00003   0.00016   0.00009   0.00024   1.94498
   A156       1.89247  -0.00001  -0.00008  -0.00005  -0.00013   1.89234
   A157       1.89366  -0.00001  -0.00004  -0.00004  -0.00007   1.89359
   A158       1.89403  -0.00001  -0.00002   0.00003   0.00001   1.89404
    D1        2.52289  -0.00001  -0.00033  -0.00032  -0.00065   2.52224
    D2        0.39910   0.00001  -0.00022  -0.00018  -0.00040   0.39870
    D3       -1.71949  -0.00001  -0.00046  -0.00004  -0.00050  -1.71999
    D4        0.96028  -0.00001  -0.00024   0.00074   0.00050   0.96077
    D5       -1.20264   0.00000  -0.00028   0.00084   0.00056  -1.20208
    D6        3.04436   0.00000  -0.00028   0.00085   0.00057   3.04493
    D7       -2.91261  -0.00001  -0.00025   0.00034   0.00009  -2.91252
    D8        0.28846  -0.00000  -0.00011   0.00055   0.00044   0.28890
    D9        1.66861  -0.00000   0.00010  -0.00055  -0.00045   1.66816
   D10       -0.51378   0.00001   0.00015  -0.00065  -0.00049  -0.51427
   D11       -2.57902  -0.00002  -0.00011  -0.00059  -0.00070  -2.57972
   D12       -2.59172   0.00001   0.00032   0.00023   0.00055  -2.59117
   D13        1.44286  -0.00000   0.00029   0.00026   0.00055   1.44341
   D14       -0.60569  -0.00001   0.00019   0.00029   0.00047  -0.60522
   D15        1.03102   0.00002   0.00263   0.00106   0.00370   1.03471
   D16       -1.09792   0.00002   0.00266   0.00108   0.00374  -1.09418
   D17        3.10531   0.00002   0.00267   0.00109   0.00375   3.10906
   D18        3.12353  -0.00000  -0.00072   0.00081   0.00009   3.12362
   D19       -1.08094  -0.00000  -0.00073   0.00073  -0.00000  -1.08094
   D20        1.01683  -0.00000  -0.00072   0.00073   0.00001   1.01684
   D21       -1.55417  -0.00002   0.00227  -0.00271  -0.00043  -1.55460
   D22        0.39296  -0.00001   0.00216  -0.00248  -0.00032   0.39265
   D23        2.45223  -0.00001   0.00215  -0.00223  -0.00008   2.45214
   D24       -2.86906  -0.00002   0.00653  -0.01096  -0.00443  -2.87349
   D25        1.32604  -0.00002   0.00667  -0.01117  -0.00450   1.32155
   D26       -0.79745  -0.00002   0.00693  -0.01141  -0.00448  -0.80193
   D27        2.73781  -0.00001   0.00003   0.00001   0.00004   2.73785
   D28       -1.39325   0.00000   0.00012   0.00012   0.00024  -1.39301
   D29        0.68444   0.00000   0.00016   0.00020   0.00036   0.68480
   D30       -3.11725  -0.00000   0.00003  -0.00007  -0.00004  -3.11730
   D31        1.08616  -0.00000   0.00004  -0.00008  -0.00004   1.08612
   D32       -1.03767   0.00000   0.00007  -0.00006   0.00001  -1.03766
   D33        0.97396   0.00000   0.00037  -0.00025   0.00011   0.97408
   D34        3.07964   0.00000   0.00038  -0.00035   0.00003   3.07966
   D35       -1.17198  -0.00000   0.00034  -0.00023   0.00011  -1.17187
   D36       -3.00135   0.00003   0.00265   0.00013   0.00279  -2.99857
   D37        1.20418   0.00002   0.00254   0.00011   0.00265   1.20683
   D38       -0.92589   0.00003   0.00260   0.00011   0.00271  -0.92317
   D39       -0.64833   0.00000   0.00018   0.00039   0.00057  -0.64776
   D40       -2.64390  -0.00000   0.00013   0.00029   0.00042  -2.64348
   D41        1.50160  -0.00001  -0.00003   0.00029   0.00026   1.50186
   D42        2.79339   0.00001   0.00076   0.00007   0.00083   2.79422
   D43        0.79782   0.00000   0.00071  -0.00003   0.00068   0.79851
   D44       -1.33987   0.00000   0.00056  -0.00004   0.00052  -1.33934
   D45       -0.35318   0.00001   0.00023   0.00013   0.00036  -0.35283
   D46        1.71739  -0.00001   0.00021  -0.00007   0.00014   1.71753
   D47       -2.38027   0.00001   0.00035  -0.00016   0.00020  -2.38007
   D48        2.48186   0.00001  -0.00035   0.00043   0.00008   2.48194
   D49       -1.73076  -0.00002  -0.00037   0.00023  -0.00014  -1.73090
   D50        0.45477   0.00001  -0.00023   0.00015  -0.00008   0.45469
   D51        1.24532   0.00000  -0.00015  -0.00024  -0.00040   1.24492
   D52       -2.86986  -0.00001  -0.00012  -0.00018  -0.00031  -2.87017
   D53       -0.68388  -0.00000  -0.00019  -0.00013  -0.00032  -0.68419
   D54       -1.59921   0.00001   0.00044  -0.00052  -0.00009  -1.59930
   D55        0.56879   0.00000   0.00047  -0.00047   0.00000   0.56880
   D56        2.75478   0.00001   0.00040  -0.00041  -0.00001   2.75477
   D57       -0.57839   0.00000  -0.00007  -0.00016  -0.00024  -0.57863
   D58       -2.58278   0.00001  -0.00007   0.00002  -0.00005  -2.58283
   D59        1.49249   0.00000  -0.00011   0.00003  -0.00008   1.49241
   D60        1.43509  -0.00000  -0.00005  -0.00013  -0.00017   1.43492
   D61       -0.56930   0.00001  -0.00005   0.00006   0.00002  -0.56928
   D62       -2.77722   0.00000  -0.00008   0.00007  -0.00001  -2.77723
   D63       -2.61825  -0.00000  -0.00009  -0.00014  -0.00023  -2.61848
   D64        1.66054   0.00000  -0.00009   0.00005  -0.00004   1.66050
   D65       -0.54737  -0.00000  -0.00013   0.00006  -0.00007  -0.54744
   D66        0.70690   0.00001   0.00018   0.00055   0.00073   0.70763
   D67       -1.44698  -0.00000   0.00008   0.00045   0.00054  -1.44644
   D68        2.73904   0.00000   0.00019   0.00051   0.00071   2.73974
   D69       -1.30955   0.00001   0.00014   0.00047   0.00062  -1.30894
   D70        2.81975  -0.00000   0.00005   0.00038   0.00042   2.82017
   D71        0.72258   0.00000   0.00016   0.00044   0.00059   0.72318
   D72        2.74026   0.00000   0.00013   0.00039   0.00052   2.74078
   D73        0.58637  -0.00000   0.00003   0.00029   0.00033   0.58670
   D74       -1.51079  -0.00000   0.00014   0.00035   0.00050  -1.51030
   D75        2.85821  -0.00000  -0.00015   0.00040   0.00025   2.85846
   D76        0.81991   0.00000  -0.00009   0.00043   0.00035   0.82025
   D77       -1.44812  -0.00001  -0.00019   0.00034   0.00015  -1.44797
   D78       -1.41019   0.00000  -0.00021   0.00039   0.00018  -1.41001
   D79        2.83469   0.00001  -0.00014   0.00042   0.00028   2.83497
   D80        0.56666  -0.00000  -0.00025   0.00033   0.00008   0.56674
   D81        0.73133  -0.00001  -0.00022   0.00035   0.00013   0.73147
   D82       -1.30697   0.00000  -0.00015   0.00038   0.00023  -1.30674
   D83        2.70818  -0.00001  -0.00025   0.00029   0.00003   2.70822
   D84        3.02726   0.00000  -0.00009   0.00026   0.00017   3.02744
   D85        0.84667  -0.00001  -0.00024   0.00020  -0.00005   0.84663
   D86       -1.32045   0.00002   0.00010   0.00014   0.00024  -1.32022
   D87        0.92685  -0.00001  -0.00013   0.00029   0.00016   0.92701
   D88       -1.25374  -0.00002  -0.00028   0.00022  -0.00006  -1.25380
   D89        2.86232   0.00001   0.00006   0.00016   0.00022   2.86254
   D90       -1.19217   0.00000  -0.00006   0.00039   0.00034  -1.19184
   D91        2.91042  -0.00001  -0.00021   0.00033   0.00012   2.91054
   D92        0.74330   0.00002   0.00013   0.00027   0.00040   0.74370
   D93        2.90926  -0.00001  -0.00006   0.00008   0.00002   2.90928
   D94       -1.27398   0.00001  -0.00010   0.00048   0.00037  -1.27360
   D95        0.81365  -0.00001  -0.00017   0.00020   0.00003   0.81368
   D96       -1.25977  -0.00000  -0.00009   0.00014   0.00005  -1.25972
   D97        0.84018   0.00002  -0.00014   0.00054   0.00040   0.84058
   D98        2.92780   0.00000  -0.00020   0.00026   0.00006   2.92786
   D99        0.84464  -0.00001  -0.00009   0.00004  -0.00005   0.84459
   D100       2.94459   0.00002  -0.00014   0.00044   0.00031   2.94489
   D101      -1.25097  -0.00000  -0.00020   0.00017  -0.00004  -1.25101
   D102       1.17801  -0.00001  -0.00020   0.00039   0.00019   1.17820
   D103      -2.91495   0.00000  -0.00014   0.00021   0.00007  -2.91489
   D104      -0.85550   0.00000  -0.00013   0.00033   0.00020  -0.85530
   D105      -0.96065  -0.00001  -0.00020   0.00026   0.00005  -0.96059
   D106       1.22957  -0.00000  -0.00015   0.00008  -0.00007   1.22950
   D107      -2.99416  -0.00000  -0.00014   0.00020   0.00006  -2.99410
   D108      -2.97876  -0.00000  -0.00012   0.00036   0.00024  -2.97852
   D109      -0.78854   0.00000  -0.00007   0.00018   0.00011  -0.78843
   D110       1.27091   0.00001  -0.00005   0.00030   0.00025   1.27115
   D111      -1.02501  -0.00000  -0.00011   0.00082   0.00070  -1.02431
   D112      -3.10732   0.00001  -0.00000   0.00090   0.00090  -3.10642
   D113       1.07852  -0.00000  -0.00010   0.00080   0.00070   1.07922
   D114       1.11823  -0.00001  -0.00030   0.00075   0.00045   1.11868
   D115      -0.96408   0.00000  -0.00018   0.00083   0.00065  -0.96343
   D116      -3.06143  -0.00000  -0.00028   0.00073   0.00045  -3.06098
   D117      -3.13535  -0.00001  -0.00028   0.00080   0.00052  -3.13483
   D118       1.06552  -0.00000  -0.00017   0.00088   0.00071   1.06624
   D119      -1.03182  -0.00001  -0.00026   0.00078   0.00051  -1.03131
   D120       3.06758   0.00000  -0.00002   0.00050   0.00047   3.06805
   D121      -1.13246   0.00000   0.00005   0.00051   0.00057  -1.13189
   D122       0.99601  -0.00000  -0.00008   0.00059   0.00051   0.99652
   D123      -1.11080  -0.00000  -0.00003   0.00038   0.00035  -1.11045
   D124       0.97235  -0.00000   0.00005   0.00039   0.00044   0.97279
   D125       3.10082  -0.00001  -0.00009   0.00047   0.00039   3.10120
   D126       0.85757   0.00000  -0.00000   0.00034   0.00034   0.85791
   D127       2.94071   0.00000   0.00007   0.00036   0.00043   2.94115
   D128      -1.21400  -0.00000  -0.00006   0.00044   0.00038  -1.21362
   D129      -0.89755   0.00001  -0.00002  -0.00021  -0.00024  -0.89779
   D130      -3.06803   0.00001   0.00003  -0.00023  -0.00020  -3.06823
   D131       1.20129  -0.00001  -0.00019  -0.00021  -0.00040   1.20089
   D132      -3.05123   0.00000  -0.00002  -0.00014  -0.00016  -3.05140
   D133       1.06147   0.00001   0.00003  -0.00016  -0.00013   1.06135
   D134      -0.95239  -0.00001  -0.00019  -0.00014  -0.00033  -0.95272
   D135       1.25056   0.00000  -0.00003  -0.00007  -0.00010   1.25046
   D136      -0.91991   0.00001   0.00002  -0.00008  -0.00007  -0.91998
   D137      -2.93378  -0.00001  -0.00021  -0.00006  -0.00027  -2.93405
   D138       1.57085  -0.00000  -0.00000  -0.00026  -0.00027   1.57058
   D139      -0.52030   0.00000   0.00001  -0.00013  -0.00012  -0.52042
   D140      -2.65797  -0.00000  -0.00002  -0.00029  -0.00032  -2.65828
   D141      -1.50929   0.00000   0.00015  -0.00005   0.00010  -1.50919
   D142       2.68274   0.00000   0.00016   0.00009   0.00026   2.68300
   D143       0.54508  -0.00000   0.00013  -0.00007   0.00006   0.54513
   D144       1.17337   0.00001   0.00011  -0.00012  -0.00001   1.17337
   D145      -0.95483   0.00001   0.00004  -0.00014  -0.00011  -0.95494
   D146      -3.02352   0.00001   0.00011  -0.00014  -0.00004  -3.02356
   D147      -3.05142  -0.00001  -0.00004  -0.00014  -0.00017  -3.05160
   D148       1.10356  -0.00001  -0.00012  -0.00016  -0.00028   1.10328
   D149      -0.96513  -0.00000  -0.00004  -0.00016  -0.00021  -0.96533
   D150      -0.95448  -0.00000  -0.00005  -0.00011  -0.00016  -0.95464
   D151      -3.08268  -0.00000  -0.00012  -0.00014  -0.00026  -3.08295
   D152       1.13182   0.00000  -0.00005  -0.00014  -0.00019   1.13162
   D153       0.83571  -0.00000   0.00005  -0.00012  -0.00007   0.83564
   D154      -1.32164  -0.00000   0.00004  -0.00012  -0.00008  -1.32172
   D155       2.91409   0.00000   0.00012  -0.00019  -0.00007   2.91402
   D156      -1.19738  -0.00001   0.00005  -0.00018  -0.00013  -1.19751
   D157       2.92845  -0.00001   0.00003  -0.00017  -0.00014   2.92832
   D158       0.88100  -0.00000   0.00011  -0.00024  -0.00013   0.88087
   D159       2.97980  -0.00000   0.00016  -0.00014   0.00002   2.97982
   D160       0.82244   0.00000   0.00014  -0.00013   0.00002   0.82246
   D161      -1.22501   0.00001   0.00022  -0.00020   0.00002  -1.22499
   D162      -0.84395  -0.00000  -0.00019   0.00036   0.00018  -0.84378
   D163       1.13188  -0.00001  -0.00022   0.00022  -0.00000   1.13188
   D164      -2.92726  -0.00000  -0.00017   0.00023   0.00006  -2.92720
   D165      -2.92827   0.00001  -0.00014   0.00044   0.00030  -2.92797
   D166      -0.95244  -0.00000  -0.00017   0.00029   0.00012  -0.95232
   D167       1.27160   0.00001  -0.00012   0.00030   0.00018   1.27178
   D168       1.21200   0.00001  -0.00011   0.00038   0.00026   1.21226
   D169      -3.09536  -0.00000  -0.00015   0.00023   0.00008  -3.09527
   D170      -0.87131   0.00001  -0.00010   0.00024   0.00014  -0.87117
   D171       1.23022   0.00001  -0.00027   0.00105   0.00078   1.23100
   D172      -0.78530   0.00001  -0.00015   0.00082   0.00067  -0.78463
   D173      -2.84846  -0.00001  -0.00019   0.00047   0.00027  -2.84818
   D174      -3.00840   0.00001  -0.00035   0.00127   0.00091  -3.00749
   D175       1.25926   0.00001  -0.00023   0.00104   0.00080   1.26006
   D176      -0.80389  -0.00000  -0.00028   0.00068   0.00041  -0.80349
   D177      -0.82789   0.00001  -0.00041   0.00122   0.00081  -0.82708
   D178      -2.84341   0.00001  -0.00029   0.00099   0.00070  -2.84271
   D179       1.37663  -0.00001  -0.00033   0.00063   0.00030   1.37693
   D180       1.60861  -0.00000   0.00009  -0.00014  -0.00005   1.60856
   D181      -2.70752  -0.00000   0.00010  -0.00014  -0.00004  -2.70757
   D182      -0.53759  -0.00001   0.00004  -0.00025  -0.00021  -0.53780
   D183      -0.40156   0.00001   0.00013  -0.00019  -0.00007  -0.40162
   D184       1.56549   0.00001   0.00014  -0.00020  -0.00006   1.56544
   D185      -2.54776   0.00000   0.00008  -0.00030  -0.00022  -2.54798
   D186      -2.62473  -0.00001   0.00010  -0.00020  -0.00010  -2.62483
   D187      -0.65768  -0.00001   0.00011  -0.00021  -0.00009  -0.65777
   D188       1.51226  -0.00001   0.00005  -0.00031  -0.00025   1.51200
   D189      -0.38916  -0.00000  -0.00005   0.00043   0.00038  -0.38878
   D190       1.68341  -0.00001  -0.00013   0.00041   0.00028   1.68368
   D191      -2.51048  -0.00001  -0.00008   0.00026   0.00018  -2.51030
   D192      -2.39633   0.00000  -0.00005   0.00050   0.00044  -2.39589
   D193      -0.32377  -0.00001  -0.00013   0.00048   0.00034  -0.32343
   D194       1.76553  -0.00000  -0.00008   0.00033   0.00025   1.76578
   D195       2.00464   0.00001   0.00005   0.00056   0.00062   2.00526
   D196      -2.20597   0.00000  -0.00003   0.00054   0.00052  -2.20546
   D197      -0.11668   0.00001   0.00003   0.00039   0.00042  -0.11625
   D198       2.99035  -0.00000   0.00009  -0.00017  -0.00008   2.99027
   D199       0.91096  -0.00000   0.00008  -0.00025  -0.00017   0.91079
   D200      -1.24253   0.00001   0.00032  -0.00011   0.00021  -1.24231
   D201      -1.30665   0.00000   0.00012  -0.00022  -0.00010  -1.30675
   D202       2.89715  -0.00000   0.00010  -0.00029  -0.00019   2.89695
   D203       0.74366   0.00002   0.00034  -0.00016   0.00019   0.74385
   D204       0.63000  -0.00000  -0.00000  -0.00021  -0.00022   0.62979
   D205      -1.44939  -0.00001  -0.00002  -0.00029  -0.00031  -1.44969
   D206       2.68032   0.00001   0.00023  -0.00015   0.00007   2.68039
   D207      -0.96247  -0.00000  -0.00003   0.00020   0.00017  -0.96230
   D208       1.18697   0.00000   0.00006   0.00021   0.00027   1.18725
   D209      -3.07630  -0.00000   0.00000   0.00020   0.00021  -3.07609
   D210       1.08995  -0.00000  -0.00013   0.00023   0.00010   1.09005
   D211      -3.04379   0.00001  -0.00003   0.00023   0.00020  -3.04359
   D212      -1.02387   0.00000  -0.00009   0.00023   0.00013  -1.02374
   D213      -3.03281  -0.00000  -0.00004   0.00020   0.00016  -3.03265
   D214      -0.88336   0.00001   0.00005   0.00021   0.00026  -0.88310
   D215       1.13655   0.00000  -0.00001   0.00021   0.00020   1.13675
   D216       1.03609   0.00001   0.00014  -0.00019  -0.00005   1.03604
   D217      -1.08387  -0.00001   0.00017  -0.00052  -0.00035  -1.08422
   D218      -3.13810   0.00001   0.00027  -0.00029  -0.00002  -3.13811
   D219      -1.00779   0.00000   0.00016  -0.00021  -0.00005  -1.00784
   D220      -3.12775  -0.00002   0.00019  -0.00054  -0.00035  -3.12810
   D221       1.10121   0.00000   0.00029  -0.00031  -0.00002   1.10119
   D222      -3.13259   0.00001   0.00014  -0.00009   0.00004  -3.13255
   D223       1.03063  -0.00001   0.00016  -0.00042  -0.00026   1.03037
   D224      -1.02360   0.00001   0.00027  -0.00019   0.00007  -1.02352
   D225      -1.11442  -0.00000   0.00014  -0.00051  -0.00037  -1.11478
   D226       1.04896  -0.00001   0.00015  -0.00066  -0.00051   1.04845
   D227       3.09133   0.00000   0.00018  -0.00061  -0.00043   3.09090
   D228       0.92365   0.00000   0.00016  -0.00047  -0.00031   0.92334
   D229       3.08703  -0.00000   0.00017  -0.00062  -0.00045   3.08658
   D230      -1.15379   0.00001   0.00020  -0.00057  -0.00037  -1.15416
   D231       3.07549  -0.00000   0.00022  -0.00066  -0.00045   3.07505
   D232      -1.04431  -0.00001   0.00022  -0.00081  -0.00059  -1.04490
   D233       0.99806   0.00000   0.00025  -0.00076  -0.00051   0.99755
   D234       2.36126   0.00002   0.00068  -0.00151  -0.00083   2.36042
   D235      -1.81641   0.00003   0.00071  -0.00124  -0.00053  -1.81694
   D236       0.24951   0.00002   0.00066  -0.00136  -0.00069   0.24882
   D237       0.11675  -0.00000   0.00042  -0.00093  -0.00051   0.11624
   D238       2.22227   0.00001   0.00045  -0.00066  -0.00021   2.22206
   D239      -1.99500  -0.00000   0.00041  -0.00078  -0.00037  -1.99537
   D240      -1.87382  -0.00000   0.00052  -0.00129  -0.00077  -1.87459
   D241       0.23170   0.00001   0.00055  -0.00102  -0.00047   0.23123
   D242       2.29762  -0.00000   0.00051  -0.00114  -0.00063   2.29699
   D243      -0.45305  -0.00001  -0.00002  -0.00042  -0.00045  -0.45350
   D244      -2.52712  -0.00001  -0.00008  -0.00036  -0.00044  -2.52756
   D245       1.62574  -0.00001  -0.00003  -0.00031  -0.00034   1.62540
   D246      -2.59300   0.00000   0.00002  -0.00049  -0.00048  -2.59347
   D247       1.61612  -0.00000  -0.00004  -0.00043  -0.00047   1.61565
   D248      -0.51420   0.00000   0.00001  -0.00038  -0.00037  -0.51458
   D249       1.62685   0.00000   0.00001  -0.00057  -0.00056   1.62629
   D250      -0.44722  -0.00000  -0.00005  -0.00051  -0.00056  -0.44778
   D251      -2.57754   0.00000   0.00000  -0.00046  -0.00046  -2.57800
   D252      -1.75631   0.00000  -0.00003  -0.00057  -0.00060  -1.75691
   D253       0.33145   0.00000   0.00004  -0.00049  -0.00045   0.33100
   D254       2.44799  -0.00000  -0.00013  -0.00067  -0.00080   2.44719
   D255       2.55977   0.00000  -0.00006  -0.00048  -0.00054   2.55923
   D256      -1.63565   0.00000   0.00001  -0.00040  -0.00039  -1.63604
   D257       0.48089  -0.00000  -0.00016  -0.00058  -0.00074   0.48015
   D258       0.39706   0.00000  -0.00009  -0.00050  -0.00059   0.39648
   D259       2.48483   0.00000  -0.00002  -0.00042  -0.00044   2.48439
   D260      -1.68182  -0.00000  -0.00019  -0.00060  -0.00079  -1.68261
         Item               Value     Threshold  Converged?
 Maximum Force            0.000233     0.000450     YES
 RMS     Force            0.000022     0.000300     YES
 Maximum Displacement     0.009361     0.001800     NO 
 RMS     Displacement     0.001223     0.001200     NO 
 Predicted change in Energy=-5.717087D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C25H39NO9
 Framework group  C1[X(C25H39NO9)]
 Deg. of freedom   216
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -0.332857   -2.500487    1.475916
      2          1           0       -0.971743   -3.089619    1.034767
      3          8           0        5.271061   -1.117204   -0.821578
      4          1           0        5.369594   -0.925632    0.128769
      5          8           0        2.180421    0.651702    1.610867
      6          8           0        0.788134    3.390530   -0.171398
      7          8           0       -1.760132   -2.584331   -0.735277
      8          1           0       -0.991189   -2.754126   -1.309369
      9          8           0        0.892710   -2.522893   -1.208028
     10          8           0       -4.648271    0.301888    1.196958
     11          8           0       -3.870632   -0.495618   -1.902890
     12          8           0        4.188984   -0.220602    1.555869
     13          7           0       -0.067154   -0.188873    1.517834
     14          6           0       -2.806067   -1.059179    0.691254
     15          1           0       -3.616119   -1.580416    0.167703
     16          1           0       -2.691650   -1.542424    1.672214
     17          6           0        0.784293    1.011700   -0.414055
     18          6           0       -0.436756   -0.235928    2.928078
     19          1           0       -1.346049   -0.842140    3.028860
     20          1           0       -0.713023    0.793514    3.219291
     21          6           0       -2.807921    0.369364   -1.648979
     22          1           0       -2.674398    1.034689   -2.529379
     23          6           0        3.183809    0.090525    0.951058
     24          6           0        2.962320    2.456726   -0.661866
     25          1           0        3.198041    2.612709    0.403491
     26          1           0        3.330332    3.346094   -1.199656
     27          6           0       -0.244768   -1.359127    0.663517
     28          6           0       -1.558926   -1.283648   -0.178395
     29          6           0       -0.650897    1.056615   -1.013314
     30          1           0       -0.490778    1.468763   -2.022357
     31          6           0        0.782621    0.848013    1.105906
     32          1           0        0.516880    1.779132    1.619866
     33          6           0        3.059420   -0.067730   -0.564089
     34          6           0        1.028805   -1.520650   -0.219632
     35          1           0        1.769350   -1.869527    0.521074
     36          6           0       -1.688128    1.985138   -0.315198
     37          1           0       -1.427325    2.208365    0.727763
     38          1           0       -1.741076    2.952583   -0.835543
     39          6           0        3.638656    1.209624   -1.200478
     40          1           0        4.723653    1.238444   -1.023470
     41          1           0        3.491319    1.135159   -2.293760
     42          6           0       -3.027679    1.237873   -0.406471
     43          1           0       -3.875694    1.925449   -0.544028
     44          6           0        1.562427   -0.231380   -0.901109
     45          1           0        1.449757   -0.350872   -1.990734
     46          6           0       -3.280188    0.380585    0.859087
     47          1           0       -2.745215    0.855802    1.704431
     48          6           0        3.897298   -1.276000   -1.038225
     49          1           0        3.539122   -2.201733   -0.552144
     50          1           0        3.744837   -1.394539   -2.124295
     51          6           0        1.453685    2.351716   -0.846150
     52          1           0        1.261297    2.437170   -1.934773
     53          6           0       -1.429356   -0.247579   -1.311567
     54          1           0       -0.977207   -0.755824   -2.177222
     55          6           0       -3.739439   -1.249616   -3.074992
     56          1           0       -4.694571   -1.772677   -3.238152
     57          1           0       -2.933732   -2.002146   -2.988575
     58          1           0       -3.534173   -0.600959   -3.951682
     59          6           0        1.259714   -3.839818   -0.853347
     60          1           0        1.355844   -4.405569   -1.792167
     61          1           0        0.505698   -4.327241   -0.211873
     62          1           0        2.229479   -3.853938   -0.324495
     63          6           0       -5.145003    1.418140    1.873680
     64          1           0       -6.205191    1.223549    2.100056
     65          1           0       -5.083582    2.346139    1.269370
     66          1           0       -4.602632    1.592221    2.826397
     67          6           0        0.717527    4.609170   -0.854367
     68          1           0        0.193992    4.497166   -1.825667
     69          1           0        1.717527    5.046331   -1.042203
     70          1           0        0.145302    5.305544   -0.222432
     71          6           0        0.631685   -0.771256    3.880817
     72          1           0        0.918924   -1.795418    3.594217
     73          1           0        0.232921   -0.795800    4.910369
     74          1           0        1.533410   -0.139671    3.870000
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.1879157           0.1082854           0.0972970
 Standard basis: def2SVPP (5D, 7F)
 There are   603 symmetry adapted cartesian basis functions of A   symmetry.
 There are   568 symmetry adapted basis functions of A   symmetry.
   568 basis functions,  1031 primitive gaussians,   603 cartesian basis functions
   134 alpha electrons      134 beta electrons
       nuclear repulsion energy      4768.9909120108 Hartrees.
 NAtoms=   74 NActive=   74 NUniq=   74 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Nuclear repulsion after empirical dispersion term =     4768.8940121617 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : C-PCM.
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : On-the-fly selection.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   74.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Chloroform, Eps=   4.711300 Eps(inf)=   2.090627
 ------------------------------------------------------------------------------
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   41616 NPrTT=  166748 LenC2=   38214 LenP2D=  100307.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   568 RedAO= T EigKep=  3.06D-04  NBF=   568
 NBsUse=   568 1.00D-06 EigRej= -1.00D+00 NBFU=   568
 Initial guess from the checkpoint file:  "checkpoint.chk"
 B after Tr=    -0.000000   -0.000000   -0.000000
         Rot=    1.000000    0.000095   -0.000033    0.000031 Ang=   0.01 deg.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Inv3:  Mode=1 IEnd=    42367692.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.55D-15 for   3745.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.00D-15 for   3747    350.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.55D-15 for   3745.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.89D-15 for   3486   2143.
 Error on total polarization charges =  0.00896
 SCF Done:  E(RwB97XD) =  -1706.07876896     A.U. after    7 cycles
            NFock=  7  Conv=0.76D-08     -V/T= 2.0094
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   41616 NPrTT=  166748 LenC2=   38214 LenP2D=  100307.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8          -0.000043957   -0.000037666    0.000133070
      2        1           0.000050758    0.000008352   -0.000091286
      3        8           0.000061246   -0.000055059   -0.000105669
      4        1          -0.000010317    0.000070733    0.000088413
      5        8          -0.000035062   -0.000006908   -0.000034908
      6        8           0.000027043   -0.000002483   -0.000031713
      7        8           0.000133710    0.000123074    0.000042348
      8        1          -0.000090694   -0.000144264   -0.000029863
      9        8          -0.000024900   -0.000008313   -0.000041243
     10        8          -0.000004412   -0.000020689    0.000028840
     11        8          -0.000040354    0.000013554    0.000011488
     12        8          -0.000012379    0.000000810   -0.000017950
     13        7           0.000031328    0.000012158    0.000006747
     14        6          -0.000000917   -0.000016305   -0.000052192
     15        1           0.000000404    0.000009297    0.000008123
     16        1           0.000007907   -0.000018389   -0.000013382
     17        6          -0.000002247   -0.000001454   -0.000006799
     18        6          -0.000009041    0.000016166    0.000001232
     19        1          -0.000015061   -0.000024617    0.000017213
     20        1          -0.000004655    0.000010116   -0.000009383
     21        6           0.000018709   -0.000002953   -0.000035076
     22        1           0.000000020    0.000006339    0.000006058
     23        6           0.000009700   -0.000010729    0.000024108
     24        6           0.000000820   -0.000014692   -0.000006161
     25        1           0.000002984   -0.000012962   -0.000006196
     26        1          -0.000011087    0.000024946   -0.000005389
     27        6          -0.000037411   -0.000016360   -0.000048188
     28        6          -0.000000694    0.000009937   -0.000003507
     29        6          -0.000017903    0.000017174    0.000016520
     30        1           0.000005782   -0.000001563    0.000014166
     31        6          -0.000007821   -0.000011067    0.000027942
     32        1           0.000022409    0.000025557   -0.000002175
     33        6          -0.000011711    0.000015265    0.000005359
     34        6           0.000009637    0.000006540    0.000024764
     35        1           0.000009279   -0.000002283   -0.000019099
     36        6           0.000007004   -0.000028057   -0.000008587
     37        1           0.000005766   -0.000008058   -0.000014108
     38        1          -0.000012067    0.000017423    0.000008816
     39        6          -0.000004320   -0.000008243    0.000010529
     40        1           0.000003458    0.000002597   -0.000009019
     41        1          -0.000004790    0.000003629    0.000009373
     42        6          -0.000007471    0.000014046    0.000035051
     43        1          -0.000002793    0.000000389    0.000009599
     44        6          -0.000002508    0.000007394    0.000004826
     45        1          -0.000002954    0.000013818    0.000007007
     46        6           0.000037603    0.000013039   -0.000003942
     47        1           0.000012237   -0.000004923    0.000005762
     48        6          -0.000009613    0.000000906    0.000000110
     49        1           0.000006521    0.000010727   -0.000001051
     50        1          -0.000014528   -0.000005761    0.000004656
     51        6          -0.000002822    0.000002481    0.000026111
     52        1          -0.000004098    0.000005859    0.000000046
     53        6           0.000004114   -0.000008663   -0.000002805
     54        1          -0.000009805    0.000004367   -0.000010882
     55        6          -0.000003318   -0.000010166    0.000023279
     56        1           0.000000194   -0.000017281    0.000007305
     57        1           0.000026312   -0.000002436   -0.000000673
     58        1          -0.000017171    0.000030833   -0.000004492
     59        6          -0.000005903    0.000026152    0.000011742
     60        1           0.000008699    0.000011155    0.000018088
     61        1          -0.000017755   -0.000037465    0.000002720
     62        1           0.000006781   -0.000017509   -0.000014814
     63        6          -0.000006780   -0.000009838    0.000010675
     64        1          -0.000009646   -0.000013269    0.000010059
     65        1          -0.000015539    0.000040202   -0.000005815
     66        1           0.000024180   -0.000011601   -0.000026118
     67        6          -0.000020181   -0.000006260    0.000008837
     68        1          -0.000006402    0.000011162    0.000022237
     69        1           0.000028738    0.000025418   -0.000012859
     70        1          -0.000011781   -0.000009891   -0.000003640
     71        6           0.000011695   -0.000008479    0.000007394
     72        1           0.000002482    0.000007944   -0.000010538
     73        1          -0.000004935   -0.000012805   -0.000001094
     74        1           0.000000287    0.000009902   -0.000009997
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000144264 RMS     0.000028414

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000170141 RMS     0.000015968
 Search for a local minimum.
 Step number  23 out of a maximum of  444
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    6    7    8    9   10
                                                     11   12   13   14   15
                                                     16   17   18   19   20
                                                     21   22   23
 DE= -6.61D-07 DEPred=-5.72D-07 R= 1.16D+00
 Trust test= 1.16D+00 RLast= 1.27D-02 DXMaxT set to 5.55D-01
 ITU=  0  0 -1  0  0  0  0  1  1  1  1  0  1  0  1  1  0  1  1  0
 ITU=  0  1  0
     Eigenvalues ---    0.00026   0.00258   0.00369   0.00453   0.00603
     Eigenvalues ---    0.00641   0.00680   0.00714   0.00788   0.00909
     Eigenvalues ---    0.00923   0.01205   0.01257   0.01294   0.01335
     Eigenvalues ---    0.01371   0.01411   0.01418   0.01450   0.01504
     Eigenvalues ---    0.01604   0.01663   0.01967   0.02034   0.02274
     Eigenvalues ---    0.02433   0.02484   0.02775   0.03079   0.03149
     Eigenvalues ---    0.03287   0.03346   0.03759   0.03788   0.03996
     Eigenvalues ---    0.04030   0.04113   0.04134   0.04289   0.04394
     Eigenvalues ---    0.04496   0.04623   0.04655   0.04745   0.04801
     Eigenvalues ---    0.04875   0.04896   0.05004   0.05072   0.05305
     Eigenvalues ---    0.05355   0.05381   0.05395   0.05441   0.05546
     Eigenvalues ---    0.05582   0.05595   0.05723   0.05795   0.05799
     Eigenvalues ---    0.05863   0.05917   0.06094   0.06417   0.06576
     Eigenvalues ---    0.06899   0.07053   0.07116   0.07131   0.07332
     Eigenvalues ---    0.07450   0.07589   0.07876   0.07950   0.08035
     Eigenvalues ---    0.08135   0.08439   0.08656   0.08823   0.08994
     Eigenvalues ---    0.09173   0.09622   0.09858   0.09926   0.09960
     Eigenvalues ---    0.10000   0.10129   0.10207   0.10370   0.10428
     Eigenvalues ---    0.10444   0.10493   0.10495   0.10577   0.10780
     Eigenvalues ---    0.11247   0.11541   0.11761   0.11922   0.12350
     Eigenvalues ---    0.13115   0.13229   0.14277   0.14434   0.14833
     Eigenvalues ---    0.15131   0.15662   0.15917   0.15970   0.15990
     Eigenvalues ---    0.15997   0.16000   0.16000   0.16001   0.16003
     Eigenvalues ---    0.16010   0.16015   0.16057   0.16071   0.16161
     Eigenvalues ---    0.16344   0.16553   0.16638   0.17261   0.17846
     Eigenvalues ---    0.18189   0.18983   0.19287   0.20143   0.21528
     Eigenvalues ---    0.22150   0.22481   0.22843   0.23867   0.24174
     Eigenvalues ---    0.24287   0.24885   0.25091   0.25208   0.25317
     Eigenvalues ---    0.25667   0.25742   0.25924   0.26020   0.26332
     Eigenvalues ---    0.26488   0.26665   0.27250   0.27504   0.27843
     Eigenvalues ---    0.28128   0.28225   0.28636   0.28875   0.29613
     Eigenvalues ---    0.29826   0.30002   0.31226   0.32122   0.33338
     Eigenvalues ---    0.35336   0.36177   0.37028   0.39054   0.39613
     Eigenvalues ---    0.39843   0.40482   0.40980   0.41688   0.41994
     Eigenvalues ---    0.42273   0.42569   0.42728   0.43320   0.44955
     Eigenvalues ---    0.47754   0.51063   0.51303   0.51373   0.51378
     Eigenvalues ---    0.51386   0.51390   0.51405   0.51506   0.51909
     Eigenvalues ---    0.53153   0.53325   0.53346   0.53363   0.53376
     Eigenvalues ---    0.53385   0.53388   0.53397   0.53420   0.53496
     Eigenvalues ---    0.53642   0.53980   0.54252   0.55383   0.55416
     Eigenvalues ---    0.55428   0.55444   0.55452   0.55475   0.55487
     Eigenvalues ---    0.55492   0.55504   0.55526   0.55551   0.55616
     Eigenvalues ---    0.55728   0.56681   0.90371   0.97579   1.00947
     Eigenvalues ---    1.01628
 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:    23   22   21   20   19   18   17   16   15   14
 RFO step:  Lambda=-3.81606944D-06.
 DIIS inversion failure, remove point  10.
 DIIS inversion failure, remove point   9.
 DIIS inversion failure, remove point   8.
 DIIS inversion failure, remove point   7.
 DIIS inversion failure, remove point   6.
 RFO-DIIS uses    5 points instead of   10
 DidBck=T Rises=F RFO-DIIS coefs:    0.27341    0.68468    0.33476   -2.00000    1.70715
                  RFO-DIIS coefs:    0.00000    0.00000    0.00000    0.00000    0.00000
 Iteration  1 RMS(Cart)=  0.00577074 RMS(Int)=  0.00009233
 Iteration  2 RMS(Cart)=  0.00009633 RMS(Int)=  0.00000005
 Iteration  3 RMS(Cart)=  0.00000002 RMS(Int)=  0.00000005
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.84174   0.00010   0.00008   0.00004   0.00012   1.84187
    R2        2.65266  -0.00004  -0.00008   0.00013   0.00005   2.65271
    R3        1.84146   0.00011   0.00014  -0.00013   0.00001   1.84147
    R4        2.64520  -0.00005  -0.00006   0.00002  -0.00005   2.64515
    R5        2.50491  -0.00002  -0.00004  -0.00003  -0.00007   2.50484
    R6        2.83293   0.00002   0.00011  -0.00007   0.00004   2.83297
    R7        2.65732  -0.00000  -0.00007   0.00001  -0.00006   2.65726
    R8        2.64326  -0.00001  -0.00004  -0.00001  -0.00005   2.64322
    R9        1.84157   0.00017   0.00014   0.00003   0.00018   1.84175
   R10        2.70064  -0.00003   0.00003  -0.00010  -0.00007   2.70057
   R11        2.67244   0.00002  -0.00025   0.00099   0.00075   2.67318
   R12        2.66899  -0.00001  -0.00006   0.00015   0.00008   2.66907
   R13        2.66713  -0.00002  -0.00003  -0.00001  -0.00004   2.66709
   R14        2.63934  -0.00001  -0.00005   0.00002  -0.00003   2.63931
   R15        2.63345  -0.00003  -0.00005   0.00004  -0.00001   2.63344
   R16        2.64531  -0.00002  -0.00006   0.00002  -0.00004   2.64527
   R17        2.29349   0.00000   0.00002   0.00001   0.00003   2.29351
   R18        2.75641  -0.00000  -0.00001   0.00005   0.00004   2.75645
   R19        2.75855   0.00002   0.00000   0.00000   0.00001   2.75855
   R20        2.65029  -0.00002   0.00004  -0.00014  -0.00011   2.65019
   R21        2.07180  -0.00001  -0.00001  -0.00001  -0.00002   2.07178
   R22        2.07775  -0.00002  -0.00004   0.00005   0.00000   2.07775
   R23        2.90431  -0.00000  -0.00002   0.00006   0.00004   2.90435
   R24        2.88199   0.00003   0.00013  -0.00017  -0.00003   2.88196
   R25        2.94027  -0.00002  -0.00006   0.00010   0.00005   2.94031
   R26        2.88892   0.00001   0.00002  -0.00008  -0.00005   2.88887
   R27        2.92020  -0.00000  -0.00007   0.00018   0.00011   2.92031
   R28        2.94605  -0.00002  -0.00011   0.00017   0.00006   2.94612
   R29        2.07394  -0.00003  -0.00001  -0.00004  -0.00005   2.07388
   R30        2.08802  -0.00001  -0.00001  -0.00002  -0.00002   2.08800
   R31        2.88816  -0.00002  -0.00004   0.00001  -0.00004   2.88813
   R32        2.10056  -0.00001  -0.00000  -0.00000  -0.00000   2.10056
   R33        2.89469   0.00001   0.00005  -0.00006  -0.00000   2.89469
   R34        2.92444  -0.00001   0.00001  -0.00005  -0.00004   2.92440
   R35        2.88837  -0.00002  -0.00000  -0.00015  -0.00015   2.88822
   R36        2.08289  -0.00001   0.00000  -0.00003  -0.00002   2.08286
   R37        2.08353  -0.00003  -0.00002  -0.00001  -0.00003   2.08349
   R38        2.86765  -0.00000   0.00004  -0.00017  -0.00013   2.86752
   R39        2.87894   0.00001   0.00005  -0.00015  -0.00010   2.87885
   R40        2.95277   0.00004  -0.00001   0.00027   0.00027   2.95304
   R41        2.94460   0.00000  -0.00020   0.00069   0.00049   2.94509
   R42        2.91184  -0.00003  -0.00004  -0.00006  -0.00010   2.91174
   R43        2.08185  -0.00000   0.00003  -0.00005  -0.00002   2.08183
   R44        2.94298  -0.00000  -0.00010   0.00008  -0.00002   2.94296
   R45        2.92504   0.00000  -0.00006   0.00004  -0.00002   2.92502
   R46        2.07161   0.00001   0.00001   0.00001   0.00002   2.07163
   R47        2.91051   0.00001   0.00000   0.00004   0.00005   2.91055
   R48        2.91616  -0.00002  -0.00006   0.00025   0.00020   2.91635
   R49        2.91947  -0.00002  -0.00002  -0.00010  -0.00012   2.91934
   R50        2.08621  -0.00002   0.00005  -0.00022  -0.00017   2.08604
   R51        2.93449  -0.00003  -0.00015   0.00053   0.00038   2.93487
   R52        2.07493  -0.00002   0.00002  -0.00007  -0.00005   2.07488
   R53        2.07828  -0.00002  -0.00005   0.00006   0.00001   2.07829
   R54        2.90375  -0.00001   0.00006  -0.00020  -0.00014   2.90361
   R55        2.07817  -0.00001  -0.00000  -0.00002  -0.00002   2.07814
   R56        2.08942  -0.00001  -0.00001  -0.00001  -0.00001   2.08941
   R57        2.07940  -0.00000   0.00001  -0.00001  -0.00000   2.07940
   R58        2.92776  -0.00002  -0.00007   0.00004  -0.00002   2.92774
   R59        2.08235  -0.00001  -0.00001   0.00000  -0.00001   2.08234
   R60        2.09294   0.00000   0.00005  -0.00009  -0.00004   2.09290
   R61        2.08859   0.00001   0.00003  -0.00011  -0.00009   2.08850
   R62        2.08457  -0.00000   0.00001  -0.00001  -0.00000   2.08456
   R63        2.09531  -0.00000   0.00004  -0.00006  -0.00002   2.09529
   R64        2.08051   0.00001   0.00003  -0.00006  -0.00003   2.08048
   R65        2.08084  -0.00001  -0.00001  -0.00000  -0.00001   2.08082
   R66        2.08978  -0.00002  -0.00002  -0.00002  -0.00004   2.08974
   R67        2.09706  -0.00004  -0.00004   0.00002  -0.00003   2.09704
   R68        2.07930  -0.00002   0.00001  -0.00013  -0.00012   2.07918
   R69        2.08523  -0.00004   0.00011  -0.00052  -0.00041   2.08482
   R70        2.08755  -0.00001  -0.00004   0.00003  -0.00001   2.08754
   R71        2.08137  -0.00002  -0.00002   0.00001  -0.00001   2.08136
   R72        2.09593  -0.00004  -0.00004  -0.00001  -0.00005   2.09588
   R73        2.09763  -0.00004  -0.00004  -0.00001  -0.00004   2.09759
   R74        2.09586  -0.00002  -0.00002  -0.00001  -0.00003   2.09582
   R75        2.09273  -0.00004  -0.00003  -0.00001  -0.00004   2.09269
   R76        2.08018  -0.00002  -0.00001   0.00001  -0.00001   2.08017
   R77        2.08175   0.00000  -0.00000   0.00002   0.00002   2.08177
   R78        2.08692  -0.00001  -0.00001   0.00000  -0.00001   2.08692
   R79        2.08052  -0.00001  -0.00002   0.00000  -0.00001   2.08051
    A1        1.84489  -0.00004  -0.00008  -0.00018  -0.00026   1.84462
    A2        1.84677  -0.00002  -0.00002  -0.00007  -0.00009   1.84667
    A3        2.20629   0.00000   0.00012  -0.00024  -0.00013   2.20617
    A4        2.01885   0.00003   0.00015  -0.00006   0.00009   2.01894
    A5        1.85151  -0.00004   0.00004  -0.00041  -0.00037   1.85114
    A6        2.04912  -0.00005   0.00028  -0.00095  -0.00067   2.04845
    A7        2.00002   0.00002   0.00006   0.00000   0.00006   2.00009
    A8        1.99920  -0.00001   0.00000   0.00002   0.00002   1.99922
    A9        2.10498   0.00002   0.00005  -0.00014  -0.00009   2.10489
   A10        2.05032  -0.00002  -0.00002  -0.00002  -0.00004   2.05028
   A11        2.08809  -0.00000  -0.00016   0.00043   0.00028   2.08837
   A12        1.86919  -0.00000  -0.00005   0.00000  -0.00004   1.86915
   A13        1.83373   0.00001   0.00013  -0.00034  -0.00021   1.83351
   A14        1.84594  -0.00000  -0.00010   0.00009  -0.00001   1.84593
   A15        1.93500  -0.00001  -0.00014   0.00028   0.00014   1.93514
   A16        1.92740   0.00000   0.00004  -0.00004  -0.00000   1.92740
   A17        2.04028   0.00000   0.00011  -0.00002   0.00009   2.04037
   A18        1.96602   0.00000  -0.00008   0.00024   0.00016   1.96618
   A19        1.94583   0.00000   0.00004   0.00011   0.00015   1.94598
   A20        1.83848  -0.00001  -0.00006  -0.00021  -0.00027   1.83821
   A21        1.80060  -0.00000   0.00001  -0.00003  -0.00002   1.80058
   A22        1.94773   0.00000   0.00006  -0.00015  -0.00009   1.94764
   A23        1.96911   0.00001   0.00003   0.00006   0.00009   1.96920
   A24        1.89288   0.00001   0.00000  -0.00000   0.00000   1.89288
   A25        1.86305   0.00000  -0.00002   0.00008   0.00006   1.86312
   A26        2.02290  -0.00001   0.00001  -0.00001   0.00001   2.02290
   A27        1.85800  -0.00000  -0.00008   0.00011   0.00002   1.85802
   A28        1.90550   0.00000   0.00006  -0.00023  -0.00016   1.90533
   A29        1.91434   0.00000   0.00001   0.00007   0.00008   1.91442
   A30        1.89527   0.00002   0.00010  -0.00004   0.00006   1.89533
   A31        1.97177  -0.00000  -0.00008   0.00000  -0.00008   1.97169
   A32        2.06189  -0.00001  -0.00010  -0.00001  -0.00012   2.06178
   A33        1.89686  -0.00001   0.00007  -0.00006   0.00000   1.89686
   A34        1.88000  -0.00001   0.00002   0.00006   0.00008   1.88008
   A35        1.74871   0.00001  -0.00000   0.00006   0.00005   1.74877
   A36        2.07991   0.00002   0.00004   0.00011   0.00015   2.08006
   A37        2.06651  -0.00000   0.00003  -0.00014  -0.00012   2.06640
   A38        2.13513  -0.00001  -0.00005   0.00002  -0.00004   2.13510
   A39        1.86076  -0.00000  -0.00005   0.00004  -0.00001   1.86075
   A40        1.94341  -0.00000   0.00002  -0.00000   0.00002   1.94343
   A41        1.91607   0.00000   0.00004   0.00002   0.00006   1.91613
   A42        1.91880   0.00000   0.00003  -0.00013  -0.00010   1.91870
   A43        1.90406   0.00000  -0.00001   0.00006   0.00005   1.90411
   A44        1.91960   0.00000  -0.00003   0.00002  -0.00001   1.91959
   A45        1.89733  -0.00001  -0.00003  -0.00025  -0.00028   1.89705
   A46        1.87374   0.00002   0.00015  -0.00048  -0.00033   1.87341
   A47        1.87027  -0.00001  -0.00014   0.00063   0.00049   1.87077
   A48        1.95945  -0.00001   0.00003  -0.00012  -0.00009   1.95936
   A49        1.89163   0.00000  -0.00014   0.00048   0.00034   1.89197
   A50        1.96821   0.00001   0.00013  -0.00025  -0.00012   1.96808
   A51        1.81231  -0.00000   0.00005  -0.00017  -0.00012   1.81219
   A52        1.85918   0.00002   0.00008  -0.00011  -0.00003   1.85915
   A53        1.91478  -0.00002  -0.00018   0.00033   0.00016   1.91493
   A54        1.96562   0.00001   0.00001   0.00009   0.00010   1.96572
   A55        1.96726  -0.00000   0.00001  -0.00003  -0.00002   1.96724
   A56        1.93692  -0.00001   0.00002  -0.00010  -0.00008   1.93685
   A57        1.80236   0.00000   0.00005  -0.00013  -0.00008   1.80228
   A58        2.04755  -0.00000   0.00010  -0.00033  -0.00023   2.04732
   A59        2.11039  -0.00000  -0.00013   0.00044   0.00031   2.11070
   A60        1.85910  -0.00001  -0.00007   0.00003  -0.00004   1.85907
   A61        1.78424   0.00000   0.00007  -0.00013  -0.00007   1.78417
   A62        1.82738   0.00000  -0.00001   0.00009   0.00008   1.82746
   A63        1.94895  -0.00001   0.00001  -0.00003  -0.00001   1.94894
   A64        1.92613  -0.00000  -0.00001   0.00007   0.00006   1.92619
   A65        1.75110   0.00001   0.00012  -0.00020  -0.00007   1.75103
   A66        1.95180  -0.00000  -0.00009   0.00012   0.00004   1.95183
   A67        1.92131  -0.00001  -0.00008   0.00000  -0.00008   1.92123
   A68        1.95569   0.00001   0.00007  -0.00001   0.00006   1.95575
   A69        1.86828   0.00000  -0.00005   0.00017   0.00012   1.86840
   A70        1.88223   0.00001  -0.00008   0.00033   0.00025   1.88247
   A71        1.91885  -0.00001   0.00003  -0.00040  -0.00037   1.91848
   A72        1.94179  -0.00000   0.00016  -0.00034  -0.00019   1.94161
   A73        1.89427   0.00001   0.00007  -0.00044  -0.00037   1.89390
   A74        1.95644  -0.00001  -0.00012   0.00066   0.00054   1.95698
   A75        1.97244   0.00002   0.00031  -0.00120  -0.00089   1.97155
   A76        1.88549  -0.00002  -0.00021   0.00064   0.00043   1.88592
   A77        1.89099  -0.00000   0.00012  -0.00014  -0.00002   1.89097
   A78        1.77292   0.00001  -0.00018   0.00057   0.00039   1.77330
   A79        2.03033  -0.00001   0.00007  -0.00036  -0.00029   2.03004
   A80        1.90319  -0.00000  -0.00017   0.00071   0.00053   1.90373
   A81        1.97014  -0.00000  -0.00002  -0.00005  -0.00006   1.97008
   A82        1.92245   0.00000   0.00009  -0.00014  -0.00005   1.92239
   A83        1.83800   0.00000   0.00004  -0.00002   0.00001   1.83802
   A84        1.85669  -0.00000  -0.00005  -0.00004  -0.00009   1.85659
   A85        1.94159  -0.00001  -0.00016   0.00032   0.00016   1.94175
   A86        1.93662   0.00001   0.00011  -0.00007   0.00004   1.93666
   A87        1.94690  -0.00000  -0.00000   0.00012   0.00012   1.94702
   A88        1.94020   0.00001   0.00003  -0.00002   0.00001   1.94021
   A89        1.92507  -0.00000  -0.00002   0.00002  -0.00000   1.92507
   A90        1.90316  -0.00000  -0.00002   0.00004   0.00001   1.90317
   A91        1.87821   0.00000   0.00003  -0.00011  -0.00008   1.87812
   A92        1.86752  -0.00000  -0.00002  -0.00005  -0.00007   1.86745
   A93        1.77098  -0.00001   0.00013  -0.00013   0.00000   1.77098
   A94        1.94276   0.00001   0.00005  -0.00003   0.00002   1.94278
   A95        1.95221  -0.00001  -0.00019   0.00017  -0.00003   1.95218
   A96        1.95561   0.00000  -0.00008   0.00015   0.00006   1.95567
   A97        1.94191   0.00001   0.00011  -0.00013  -0.00003   1.94188
   A98        1.89892  -0.00001  -0.00000  -0.00003  -0.00003   1.89890
   A99        1.91170   0.00000   0.00001  -0.00021  -0.00020   1.91150
   A100       1.93534   0.00002  -0.00009   0.00022   0.00012   1.93546
   A101       1.92560   0.00000   0.00005  -0.00020  -0.00016   1.92544
   A102       1.90240  -0.00001  -0.00026   0.00120   0.00094   1.90334
   A103       1.90355   0.00000   0.00008  -0.00025  -0.00017   1.90338
   A104       1.88471  -0.00001   0.00021  -0.00074  -0.00053   1.88418
   A105       1.84944   0.00001  -0.00000  -0.00003  -0.00004   1.84940
   A106       1.96534   0.00000  -0.00002   0.00007   0.00005   1.96539
   A107       1.88538  -0.00000  -0.00005   0.00006   0.00001   1.88539
   A108       1.96256  -0.00001  -0.00005   0.00004  -0.00001   1.96255
   A109       1.91655   0.00001   0.00017  -0.00021  -0.00004   1.91651
   A110       1.88318  -0.00000  -0.00005   0.00006   0.00001   1.88320
   A111       1.97800  -0.00004  -0.00015   0.00009  -0.00006   1.97794
   A112       1.92304   0.00002   0.00016  -0.00056  -0.00040   1.92263
   A113       1.87571  -0.00000  -0.00002   0.00014   0.00012   1.87583
   A114       1.92233  -0.00001   0.00008  -0.00036  -0.00028   1.92205
   A115       1.88730   0.00003  -0.00001   0.00034   0.00032   1.88762
   A116       1.87361  -0.00000  -0.00007   0.00042   0.00035   1.87396
   A117       1.87419  -0.00002  -0.00015   0.00010  -0.00005   1.87414
   A118       1.93877   0.00003   0.00025  -0.00019   0.00006   1.93884
   A119       1.90928  -0.00000   0.00000  -0.00005  -0.00005   1.90923
   A120       2.03859  -0.00001  -0.00001   0.00007   0.00006   2.03865
   A121       1.83782   0.00000  -0.00002  -0.00006  -0.00009   1.83774
   A122       1.86009   0.00000  -0.00009   0.00014   0.00005   1.86014
   A123       1.93209  -0.00001  -0.00009  -0.00001  -0.00011   1.93199
   A124       1.72553  -0.00000   0.00007   0.00005   0.00012   1.72566
   A125       1.95891   0.00001  -0.00004   0.00021   0.00017   1.95908
   A126       2.05683   0.00001  -0.00003  -0.00005  -0.00009   2.05675
   A127       1.87797  -0.00001   0.00003  -0.00017  -0.00014   1.87783
   A128       1.91126   0.00001   0.00006   0.00002   0.00008   1.91134
   A129       1.87406   0.00001   0.00003   0.00001   0.00004   1.87410
   A130       1.94914   0.00001   0.00003  -0.00002   0.00001   1.94916
   A131       1.94333   0.00001   0.00005  -0.00005  -0.00001   1.94332
   A132       1.89685  -0.00000  -0.00003  -0.00000  -0.00003   1.89682
   A133       1.89763  -0.00001  -0.00004   0.00002  -0.00002   1.89762
   A134       1.90152  -0.00001  -0.00005   0.00005   0.00000   1.90153
   A135       1.86279  -0.00001   0.00035  -0.00115  -0.00080   1.86199
   A136       1.96092   0.00002  -0.00017   0.00063   0.00046   1.96138
   A137       1.93934  -0.00001   0.00008  -0.00018  -0.00010   1.93923
   A138       1.90560  -0.00000  -0.00028   0.00092   0.00063   1.90624
   A139       1.90202  -0.00001   0.00019  -0.00079  -0.00060   1.90142
   A140       1.89222   0.00000  -0.00015   0.00053   0.00037   1.89259
   A141       1.87625   0.00000   0.00002   0.00003   0.00005   1.87630
   A142       1.96602   0.00001   0.00004  -0.00003   0.00001   1.96603
   A143       1.94703   0.00001   0.00004  -0.00004  -0.00000   1.94703
   A144       1.88927  -0.00001  -0.00004   0.00001  -0.00003   1.88924
   A145       1.89824  -0.00001  -0.00004   0.00003  -0.00001   1.89824
   A146       1.88533  -0.00001  -0.00003   0.00000  -0.00002   1.88530
   A147       1.94277   0.00000   0.00000  -0.00002  -0.00002   1.94276
   A148       1.96185   0.00002   0.00006  -0.00002   0.00004   1.96189
   A149       1.87244   0.00000   0.00001   0.00005   0.00005   1.87250
   A150       1.89397  -0.00001  -0.00001  -0.00001  -0.00001   1.89395
   A151       1.89786  -0.00001  -0.00003  -0.00000  -0.00004   1.89782
   A152       1.89342  -0.00001  -0.00003  -0.00000  -0.00003   1.89338
   A153       1.92382  -0.00001   0.00003  -0.00012  -0.00009   1.92374
   A154       1.91401   0.00001  -0.00000   0.00001   0.00001   1.91402
   A155       1.94498   0.00000  -0.00005   0.00015   0.00009   1.94507
   A156       1.89234   0.00000   0.00003  -0.00009  -0.00006   1.89228
   A157       1.89359   0.00000   0.00004  -0.00002   0.00002   1.89361
   A158       1.89404  -0.00001  -0.00005   0.00007   0.00002   1.89406
    D1        2.52224  -0.00000   0.00027  -0.00084  -0.00056   2.52168
    D2        0.39870   0.00001   0.00017  -0.00027  -0.00010   0.39861
    D3       -1.71999  -0.00001   0.00001  -0.00006  -0.00004  -1.72004
    D4        0.96077  -0.00001  -0.00076   0.00174   0.00098   0.96175
    D5       -1.20208   0.00001  -0.00089   0.00258   0.00169  -1.20039
    D6        3.04493  -0.00000  -0.00088   0.00230   0.00142   3.04635
    D7       -2.91252   0.00000  -0.00040   0.00092   0.00052  -2.91200
    D8        0.28890  -0.00001  -0.00062   0.00126   0.00064   0.28954
    D9        1.66816  -0.00000   0.00057  -0.00114  -0.00057   1.66759
   D10       -0.51427   0.00001   0.00068  -0.00133  -0.00065  -0.51493
   D11       -2.57972  -0.00001   0.00055  -0.00125  -0.00070  -2.58042
   D12       -2.59117   0.00001  -0.00034  -0.00058  -0.00092  -2.59210
   D13        1.44341   0.00001  -0.00040  -0.00061  -0.00100   1.44240
   D14       -0.60522  -0.00001  -0.00045  -0.00063  -0.00108  -0.60630
   D15        1.03471   0.00001  -0.00082  -0.00054  -0.00135   1.03336
   D16       -1.09418   0.00000  -0.00085  -0.00050  -0.00135  -1.09553
   D17        3.10906   0.00001  -0.00085  -0.00052  -0.00137   3.10769
   D18        3.12362  -0.00002  -0.00074   0.00202   0.00128   3.12491
   D19       -1.08094  -0.00000  -0.00067   0.00199   0.00132  -1.07962
   D20        1.01684  -0.00001  -0.00069   0.00199   0.00130   1.01814
   D21       -1.55460  -0.00004   0.00278  -0.01037  -0.00759  -1.56219
   D22        0.39265  -0.00003   0.00260  -0.00993  -0.00733   0.38531
   D23        2.45214  -0.00004   0.00234  -0.00882  -0.00648   2.44567
   D24       -2.87349  -0.00001   0.01154  -0.04154  -0.03000  -2.90348
   D25        1.32155  -0.00001   0.01176  -0.04229  -0.03053   1.29102
   D26       -0.80193  -0.00003   0.01202  -0.04328  -0.03126  -0.83318
   D27        2.73785   0.00001  -0.00002  -0.00003  -0.00006   2.73779
   D28       -1.39301  -0.00000  -0.00010   0.00004  -0.00006  -1.39307
   D29        0.68480  -0.00001  -0.00020   0.00020  -0.00001   0.68479
   D30       -3.11730  -0.00000   0.00009  -0.00013  -0.00005  -3.11734
   D31        1.08612   0.00000   0.00010  -0.00015  -0.00005   1.08607
   D32       -1.03766  -0.00000   0.00008  -0.00010  -0.00002  -1.03768
   D33        0.97408   0.00001   0.00030  -0.00030  -0.00000   0.97407
   D34        3.07966   0.00001   0.00040  -0.00041  -0.00001   3.07966
   D35       -1.17187   0.00001   0.00026  -0.00034  -0.00008  -1.17196
   D36       -2.99857   0.00001   0.00048  -0.00087  -0.00039  -2.99896
   D37        1.20683   0.00001   0.00048  -0.00086  -0.00038   1.20645
   D38       -0.92317   0.00001   0.00048  -0.00087  -0.00038  -0.92356
   D39       -0.64776  -0.00000  -0.00036  -0.00034  -0.00070  -0.64846
   D40       -2.64348  -0.00001  -0.00025  -0.00051  -0.00076  -2.64424
   D41        1.50186  -0.00001  -0.00026  -0.00065  -0.00092   1.50094
   D42        2.79422   0.00000   0.00009  -0.00140  -0.00130   2.79292
   D43        0.79851   0.00000   0.00020  -0.00156  -0.00136   0.79715
   D44       -1.33934   0.00000   0.00019  -0.00171  -0.00152  -1.34086
   D45       -0.35283   0.00000  -0.00002   0.00060   0.00058  -0.35225
   D46        1.71753   0.00001   0.00016  -0.00023  -0.00007   1.71746
   D47       -2.38007   0.00002   0.00024  -0.00028  -0.00004  -2.38012
   D48        2.48194  -0.00001  -0.00046   0.00159   0.00113   2.48307
   D49       -1.73090   0.00000  -0.00027   0.00076   0.00049  -1.73041
   D50        0.45469   0.00000  -0.00020   0.00071   0.00052   0.45520
   D51        1.24492   0.00001   0.00020  -0.00084  -0.00064   1.24428
   D52       -2.87017  -0.00000   0.00012  -0.00067  -0.00055  -2.87072
   D53       -0.68419  -0.00000   0.00008  -0.00059  -0.00050  -0.68470
   D54       -1.59930   0.00001   0.00061  -0.00178  -0.00117  -1.60047
   D55        0.56880   0.00000   0.00053  -0.00161  -0.00108   0.56772
   D56        2.75477   0.00000   0.00049  -0.00153  -0.00103   2.75374
   D57       -0.57863   0.00002   0.00023  -0.00012   0.00011  -0.57853
   D58       -2.58283  -0.00001   0.00010   0.00007   0.00017  -2.58267
   D59        1.49241  -0.00001   0.00005   0.00015   0.00021   1.49262
   D60        1.43492   0.00001   0.00018  -0.00017   0.00001   1.43492
   D61       -0.56928  -0.00001   0.00005   0.00001   0.00007  -0.56922
   D62       -2.77723  -0.00001   0.00001   0.00010   0.00011  -2.77712
   D63       -2.61848   0.00001   0.00020   0.00002   0.00022  -2.61826
   D64        1.66050  -0.00001   0.00007   0.00020   0.00027   1.66078
   D65       -0.54744  -0.00001   0.00003   0.00029   0.00032  -0.54712
   D66        0.70763  -0.00001  -0.00065   0.00089   0.00024   0.70787
   D67       -1.44644  -0.00000  -0.00059   0.00080   0.00021  -1.44624
   D68        2.73974  -0.00000  -0.00062   0.00084   0.00022   2.73996
   D69       -1.30894  -0.00000  -0.00056   0.00086   0.00030  -1.30864
   D70        2.82017  -0.00000  -0.00050   0.00076   0.00026   2.82044
   D71        0.72318   0.00000  -0.00053   0.00081   0.00028   0.72345
   D72        2.74078   0.00000  -0.00049   0.00052   0.00002   2.74080
   D73        0.58670   0.00001  -0.00043   0.00042  -0.00001   0.58669
   D74       -1.51030   0.00001  -0.00046   0.00046   0.00000  -1.51030
   D75        2.85846  -0.00000  -0.00045   0.00094   0.00049   2.85895
   D76        0.82025   0.00000  -0.00045   0.00116   0.00071   0.82097
   D77       -1.44797   0.00000  -0.00039   0.00090   0.00051  -1.44747
   D78       -1.41001  -0.00000  -0.00046   0.00113   0.00067  -1.40934
   D79        2.83497   0.00000  -0.00046   0.00135   0.00089   2.83586
   D80        0.56674   0.00000  -0.00041   0.00109   0.00068   0.56742
   D81        0.73147  -0.00000  -0.00044   0.00113   0.00069   0.73215
   D82       -1.30674   0.00001  -0.00044   0.00135   0.00091  -1.30583
   D83        2.70822   0.00000  -0.00039   0.00109   0.00070   2.70892
   D84        3.02744  -0.00001  -0.00029   0.00087   0.00058   3.02801
   D85        0.84663   0.00001  -0.00024   0.00076   0.00053   0.84715
   D86       -1.32022   0.00002  -0.00012   0.00067   0.00056  -1.31966
   D87        0.92701  -0.00001  -0.00030   0.00063   0.00033   0.92734
   D88       -1.25380   0.00000  -0.00025   0.00052   0.00028  -1.25352
   D89        2.86254   0.00001  -0.00013   0.00043   0.00031   2.86285
   D90       -1.19184  -0.00002  -0.00038   0.00067   0.00028  -1.19155
   D91        2.91054  -0.00000  -0.00032   0.00056   0.00023   2.91077
   D92        0.74370   0.00001  -0.00020   0.00046   0.00026   0.74396
   D93        2.90928   0.00000  -0.00009   0.00003  -0.00005   2.90922
   D94       -1.27360  -0.00001  -0.00046   0.00153   0.00107  -1.27254
   D95        0.81368  -0.00000  -0.00022   0.00061   0.00038   0.81406
   D96       -1.25972   0.00001  -0.00015   0.00036   0.00020  -1.25952
   D97        0.84058  -0.00000  -0.00053   0.00185   0.00132   0.84191
   D98        2.92786   0.00000  -0.00029   0.00093   0.00064   2.92851
   D99        0.84459   0.00001  -0.00006   0.00018   0.00013   0.84472
   D100       2.94489   0.00000  -0.00043   0.00168   0.00125   2.94614
   D101      -1.25101   0.00000  -0.00019   0.00076   0.00056  -1.25045
   D102       1.17820  -0.00002  -0.00038   0.00040   0.00001   1.17821
   D103      -2.91489   0.00000  -0.00018   0.00027   0.00010  -2.91479
   D104      -0.85530  -0.00000  -0.00031   0.00044   0.00013  -0.85517
   D105      -0.96059  -0.00002  -0.00028   0.00032   0.00004  -0.96055
   D106       1.22950   0.00000  -0.00008   0.00020   0.00013   1.22963
   D107      -2.99410  -0.00000  -0.00021   0.00037   0.00016  -2.99394
   D108      -2.97852  -0.00002  -0.00036   0.00043   0.00007  -2.97846
   D109      -0.78843   0.00000  -0.00015   0.00031   0.00015  -0.78827
   D110       1.27115  -0.00000  -0.00028   0.00048   0.00019   1.27135
   D111      -1.02431  -0.00000  -0.00109   0.00103  -0.00005  -1.02436
   D112      -3.10642  -0.00000  -0.00115   0.00121   0.00006  -3.10636
   D113       1.07922  -0.00000  -0.00105   0.00103  -0.00002   1.07919
   D114       1.11868  -0.00000  -0.00102   0.00084  -0.00018   1.11850
   D115      -0.96343  -0.00000  -0.00108   0.00102  -0.00006  -0.96350
   D116      -3.06098  -0.00000  -0.00099   0.00084  -0.00015  -3.06113
   D117      -3.13483  -0.00001  -0.00108   0.00088  -0.00020  -3.13503
   D118       1.06624  -0.00000  -0.00114   0.00106  -0.00009   1.06615
   D119      -1.03131  -0.00000  -0.00105   0.00087  -0.00017  -1.03148
   D120       3.06805  -0.00002  -0.00055   0.00044  -0.00011   3.06794
   D121      -1.13189  -0.00001  -0.00056   0.00053  -0.00003  -1.13193
   D122       0.99652  -0.00002  -0.00066   0.00059  -0.00007   0.99645
   D123      -1.11045  -0.00000  -0.00043   0.00035  -0.00008  -1.11053
   D124       0.97279   0.00000  -0.00044   0.00044   0.00000   0.97279
   D125       3.10120  -0.00001  -0.00054   0.00051  -0.00004   3.10117
   D126       0.85791  -0.00001  -0.00038   0.00042   0.00003   0.85794
   D127       2.94115  -0.00000  -0.00039   0.00050   0.00011   2.94126
   D128      -1.21362  -0.00001  -0.00049   0.00057   0.00008  -1.21354
   D129      -0.89779   0.00002   0.00022   0.00016   0.00038  -0.89741
   D130      -3.06823   0.00001   0.00026   0.00020   0.00046  -3.06777
   D131       1.20089   0.00000   0.00017   0.00007   0.00025   1.20114
   D132      -3.05140   0.00001   0.00014   0.00017   0.00031  -3.05109
   D133       1.06135   0.00001   0.00018   0.00021   0.00039   1.06174
   D134      -0.95272  -0.00000   0.00009   0.00008   0.00017  -0.95254
   D135       1.25046   0.00001   0.00006   0.00019   0.00026   1.25072
   D136      -0.91998   0.00001   0.00010   0.00023   0.00033  -0.91965
   D137      -2.93405  -0.00000   0.00001   0.00011   0.00012  -2.93393
   D138       1.57058   0.00000   0.00031  -0.00069  -0.00038   1.57020
   D139      -0.52042   0.00000   0.00020  -0.00056  -0.00036  -0.52078
   D140      -2.65828   0.00001   0.00038  -0.00133  -0.00095  -2.65924
   D141      -1.50919  -0.00001   0.00007  -0.00034  -0.00027  -1.50945
   D142       2.68300  -0.00001  -0.00003  -0.00021  -0.00024   2.68276
   D143       0.54513   0.00000   0.00015  -0.00098  -0.00084   0.54430
   D144       1.17337   0.00000   0.00014  -0.00004   0.00010   1.17347
   D145      -0.95494   0.00000   0.00015  -0.00016  -0.00001  -0.95495
   D146      -3.02356   0.00000   0.00017  -0.00010   0.00007  -3.02348
   D147      -3.05160  -0.00000   0.00011  -0.00008   0.00003  -3.05156
   D148       1.10328  -0.00000   0.00012  -0.00020  -0.00008   1.10321
   D149      -0.96533  -0.00000   0.00014  -0.00013   0.00000  -0.96533
   D150      -0.95464   0.00000   0.00010  -0.00008   0.00002  -0.95462
   D151      -3.08295   0.00000   0.00011  -0.00019  -0.00009  -3.08304
   D152       1.13162   0.00000   0.00012  -0.00013  -0.00001   1.13161
   D153       0.83564  -0.00001   0.00010  -0.00046  -0.00036   0.83528
   D154      -1.32172  -0.00000   0.00010  -0.00049  -0.00039  -1.32211
   D155       2.91402   0.00000   0.00019  -0.00055  -0.00036   2.91366
   D156      -1.19751  -0.00001   0.00015  -0.00056  -0.00041  -1.19792
   D157       2.92832   0.00000   0.00014  -0.00058  -0.00044   2.92788
   D158       0.88087   0.00000   0.00024  -0.00064  -0.00040   0.88047
   D159       2.97982  -0.00001   0.00014  -0.00044  -0.00031   2.97951
   D160       0.82246  -0.00000   0.00013  -0.00047  -0.00034   0.82212
   D161      -1.22499   0.00000   0.00023  -0.00053  -0.00030  -1.22529
   D162      -0.84378  -0.00002  -0.00036   0.00058   0.00023  -0.84355
   D163       1.13188  -0.00001  -0.00025   0.00036   0.00011   1.13199
   D164      -2.92720  -0.00000  -0.00021   0.00030   0.00009  -2.92711
   D165      -2.92797  -0.00001  -0.00043   0.00127   0.00084  -2.92713
   D166      -0.95232   0.00000  -0.00032   0.00104   0.00072  -0.95159
   D167       1.27178   0.00001  -0.00028   0.00099   0.00071   1.27249
   D168       1.21226  -0.00001  -0.00036   0.00091   0.00055   1.21281
   D169      -3.09527   0.00000  -0.00025   0.00069   0.00044  -3.09484
   D170      -0.87117   0.00000  -0.00021   0.00063   0.00042  -0.87075
   D171       1.23100   0.00000  -0.00100   0.00329   0.00229   1.23329
   D172      -0.78463   0.00001  -0.00078   0.00273   0.00195  -0.78268
   D173      -2.84818   0.00001  -0.00048   0.00166   0.00118  -2.84700
   D174      -3.00749  -0.00001  -0.00119   0.00359   0.00240  -3.00509
   D175       1.26006  -0.00001  -0.00097   0.00303   0.00206   1.26212
   D176      -0.80349  -0.00001  -0.00067   0.00196   0.00129  -0.80219
   D177      -0.82708  -0.00002  -0.00117   0.00362   0.00245  -0.82463
   D178      -2.84271  -0.00001  -0.00095   0.00306   0.00211  -2.84060
   D179       1.37693  -0.00001  -0.00065   0.00199   0.00134   1.37827
   D180       1.60856  -0.00001   0.00013  -0.00060  -0.00046   1.60809
   D181      -2.70757  -0.00001   0.00014  -0.00057  -0.00044  -2.70800
   D182      -0.53780  -0.00000   0.00022  -0.00074  -0.00052  -0.53831
   D183      -0.40162   0.00001   0.00018  -0.00057  -0.00040  -0.40202
   D184       1.56544   0.00000   0.00018  -0.00055  -0.00037   1.56507
   D185      -2.54798   0.00001   0.00026  -0.00071  -0.00045  -2.54843
   D186      -2.62483  -0.00000   0.00014  -0.00058  -0.00044  -2.62528
   D187      -0.65777  -0.00000   0.00014  -0.00056  -0.00042  -0.65819
   D188       1.51200   0.00000   0.00023  -0.00073  -0.00050   1.51150
   D189      -0.38878  -0.00000  -0.00050   0.00093   0.00043  -0.38835
   D190       1.68368  -0.00000  -0.00051   0.00075   0.00024   1.68392
   D191      -2.51030   0.00000  -0.00032   0.00058   0.00026  -2.51003
   D192      -2.39589   0.00000  -0.00057   0.00126   0.00069  -2.39520
   D193      -0.32343  -0.00000  -0.00058   0.00107   0.00049  -0.32293
   D194       1.76578   0.00001  -0.00038   0.00091   0.00052   1.76630
   D195       2.00526   0.00000  -0.00061   0.00136   0.00075   2.00601
   D196      -2.20546  -0.00000  -0.00062   0.00118   0.00055  -2.20491
   D197      -0.11625   0.00001  -0.00043   0.00101   0.00058  -0.11567
   D198       2.99027  -0.00001   0.00024  -0.00075  -0.00051   2.98976
   D199       0.91079  -0.00000   0.00032  -0.00074  -0.00042   0.91037
   D200      -1.24231   0.00000   0.00025  -0.00048  -0.00023  -1.24255
   D201      -1.30675  -0.00001   0.00029  -0.00079  -0.00051  -1.30726
   D202       2.89695   0.00000   0.00037  -0.00078  -0.00042   2.89654
   D203       0.74385   0.00001   0.00030  -0.00052  -0.00023   0.74362
   D204       0.62979  -0.00001   0.00023  -0.00078  -0.00054   0.62925
   D205      -1.44969  -0.00000   0.00031  -0.00077  -0.00046  -1.45015
   D206       2.68039   0.00000   0.00024  -0.00051  -0.00027   2.68012
   D207      -0.96230  -0.00001  -0.00017   0.00021   0.00003  -0.96227
   D208       1.18725  -0.00001  -0.00015   0.00029   0.00014   1.18738
   D209      -3.07609  -0.00001  -0.00017   0.00019   0.00002  -3.07607
   D210       1.09005   0.00000  -0.00022   0.00052   0.00030   1.09035
   D211      -3.04359   0.00001  -0.00020   0.00060   0.00040  -3.04318
   D212      -1.02374   0.00000  -0.00022   0.00050   0.00028  -1.02346
   D213      -3.03265  -0.00001  -0.00022   0.00082   0.00060  -3.03205
   D214      -0.88310   0.00000  -0.00019   0.00090   0.00071  -0.88240
   D215       1.13675  -0.00000  -0.00021   0.00080   0.00058   1.13733
   D216       1.03604   0.00000   0.00018  -0.00023  -0.00005   1.03599
   D217      -1.08422  -0.00001   0.00045  -0.00112  -0.00067  -1.08489
   D218      -3.13811   0.00001   0.00029  -0.00077  -0.00048  -3.13859
   D219      -1.00784  -0.00000   0.00021  -0.00045  -0.00024  -1.00808
   D220      -3.12810  -0.00001   0.00048  -0.00134  -0.00086  -3.12896
   D221       1.10119   0.00000   0.00032  -0.00099  -0.00067   1.10052
   D222      -3.13255  -0.00001   0.00009  -0.00010  -0.00001  -3.13256
   D223       1.03037  -0.00002   0.00035  -0.00099  -0.00063   1.02974
   D224      -1.02352  -0.00001   0.00020  -0.00064  -0.00044  -1.02396
   D225      -1.11478   0.00000   0.00048  -0.00141  -0.00093  -1.11572
   D226       1.04845  -0.00000   0.00064  -0.00236  -0.00171   1.04674
   D227       3.09090   0.00001   0.00060  -0.00186  -0.00126   3.08964
   D228       0.92334   0.00000   0.00047  -0.00167  -0.00121   0.92214
   D229       3.08658  -0.00000   0.00064  -0.00262  -0.00199   3.08459
   D230      -1.15416   0.00001   0.00059  -0.00213  -0.00153  -1.15569
   D231       3.07505   0.00000   0.00064  -0.00198  -0.00134   3.07370
   D232      -1.04490  -0.00000   0.00081  -0.00293  -0.00213  -1.04703
   D233       0.99755   0.00001   0.00076  -0.00243  -0.00167   0.99588
   D234       2.36042   0.00002   0.00153  -0.00504  -0.00350   2.35692
   D235      -1.81694   0.00003   0.00132  -0.00439  -0.00307  -1.82001
   D236       0.24882   0.00002   0.00140  -0.00445  -0.00305   0.24577
   D237       0.11624   0.00000   0.00094  -0.00296  -0.00202   0.11422
   D238       2.22206   0.00001   0.00073  -0.00231  -0.00158   2.22048
   D239      -1.99537  -0.00000   0.00080  -0.00237  -0.00157  -1.99693
   D240      -1.87459  -0.00000   0.00125  -0.00396  -0.00271  -1.87730
   D241       0.23123   0.00000   0.00104  -0.00331  -0.00227   0.22896
   D242       2.29699  -0.00001   0.00111  -0.00337  -0.00225   2.29474
   D243      -0.45350   0.00001   0.00047  -0.00084  -0.00037  -0.45387
   D244      -2.52756  -0.00000   0.00038  -0.00080  -0.00042  -2.52798
   D245       1.62540  -0.00001   0.00036  -0.00077  -0.00041   1.62499
   D246      -2.59347   0.00001   0.00056  -0.00095  -0.00039  -2.59387
   D247       1.61565  -0.00000   0.00047  -0.00091  -0.00045   1.61520
   D248      -0.51458  -0.00000   0.00045  -0.00089  -0.00044  -0.51501
   D249       1.62629   0.00001   0.00065  -0.00106  -0.00041   1.62588
   D250      -0.44778   0.00000   0.00056  -0.00102  -0.00046  -0.44823
   D251      -2.57800   0.00000   0.00055  -0.00099  -0.00045  -2.57845
   D252      -1.75691  -0.00000   0.00065  -0.00084  -0.00019  -1.75709
   D253       0.33100  -0.00000   0.00060  -0.00080  -0.00020   0.33080
   D254       2.44719   0.00000   0.00075  -0.00100  -0.00025   2.44695
   D255       2.55923   0.00000   0.00055  -0.00070  -0.00016   2.55908
   D256      -1.63604   0.00000   0.00049  -0.00067  -0.00017  -1.63621
   D257       0.48015   0.00001   0.00065  -0.00086  -0.00021   0.47993
   D258       0.39648  -0.00000   0.00058  -0.00078  -0.00020   0.39628
   D259       2.48439  -0.00000   0.00053  -0.00074  -0.00021   2.48417
   D260      -1.68261   0.00000   0.00068  -0.00094  -0.00026  -1.68287
         Item               Value     Threshold  Converged?
 Maximum Force            0.000170     0.000450     YES
 RMS     Force            0.000016     0.000300     YES
 Maximum Displacement     0.075869     0.001800     NO 
 RMS     Displacement     0.005777     0.001200     NO 
 Predicted change in Energy=-1.392155D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C25H39NO9
 Framework group  C1[X(C25H39NO9)]
 Deg. of freedom   216
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -0.333619   -2.499749    1.478101
      2          1           0       -0.973243   -3.088630    1.037544
      3          8           0        5.272561   -1.115056   -0.819712
      4          1           0        5.371207   -0.922581    0.130446
      5          8           0        2.180291    0.653522    1.610672
      6          8           0        0.787263    3.389660   -0.174308
      7          8           0       -1.761841   -2.585176   -0.731939
      8          1           0       -0.992477   -2.756413   -1.305196
      9          8           0        0.888916   -2.523318   -1.208760
     10          8           0       -4.647640    0.304715    1.197690
     11          8           0       -3.871233   -0.497544   -1.901272
     12          8           0        4.189006   -0.218703    1.557032
     13          7           0       -0.066737   -0.188451    1.518076
     14          6           0       -2.806203   -1.057665    0.693017
     15          1           0       -3.616585   -1.579252    0.170341
     16          1           0       -2.691800   -1.539693    1.674578
     17          6           0        0.784251    1.010661   -0.414874
     18          6           0       -0.435889   -0.234659    2.928487
     19          1           0       -1.345639   -0.840044    3.029815
     20          1           0       -0.711130    0.795106    3.219486
     21          6           0       -2.808247    0.367590   -1.649084
     22          1           0       -2.674899    1.031616   -2.530486
     23          6           0        3.183857    0.091685    0.951770
     24          6           0        2.961810    2.456250   -0.663844
     25          1           0        3.197485    2.613632    0.401305
     26          1           0        3.329626    3.345012   -1.202734
     27          6           0       -0.244881   -1.359219    0.664568
     28          6           0       -1.559523   -1.283934   -0.176867
     29          6           0       -0.650814    1.054942   -1.014541
     30          1           0       -0.490313    1.465619   -2.024110
     31          6           0        0.782455    0.848468    1.105220
     32          1           0        0.516080    1.779911    1.618287
     33          6           0        3.059744   -0.068126   -0.563155
     34          6           0        1.028321   -1.521975   -0.219348
     35          1           0        1.768824   -1.872680    0.520399
     36          6           0       -1.687720    1.984950   -0.317947
     37          1           0       -1.426611    2.210027    0.724510
     38          1           0       -1.740408    2.951494   -0.840003
     39          6           0        3.638528    1.208776   -1.200920
     40          1           0        4.723509    1.238169   -1.023983
     41          1           0        3.491258    1.132964   -2.294113
     42          6           0       -3.027421    1.237929   -0.407756
     43          1           0       -3.875352    1.925471   -0.545997
     44          6           0        1.562846   -0.232721   -0.900609
     45          1           0        1.450786   -0.352818   -1.990224
     46          6           0       -3.279707    0.382488    0.859080
     47          1           0       -2.744170    0.858623    1.703524
     48          6           0        3.898952   -1.276086   -1.035516
     49          1           0        3.542508   -2.201106   -0.546920
     50          1           0        3.746131   -1.397213   -2.121248
     51          6           0        1.453271    2.350543   -0.848079
     52          1           0        1.260835    2.434953   -1.936765
     53          6           0       -1.429781   -0.249291   -1.311248
     54          1           0       -0.977862   -0.758818   -2.176249
     55          6           0       -3.740711   -1.253299   -3.072291
     56          1           0       -4.695866   -1.776728   -3.234078
     57          1           0       -2.934888   -2.005604   -2.985256
     58          1           0       -3.536078   -0.605957   -3.950083
     59          6           0        1.262302   -3.839452   -0.857648
     60          1           0        1.323696   -4.411257   -1.795642
     61          1           0        0.529296   -4.319281   -0.187126
     62          1           0        2.250081   -3.854303   -0.363292
     63          6           0       -5.143742    1.421978    1.873173
     64          1           0       -6.203897    1.228066    2.100251
     65          1           0       -5.082275    2.349167    1.267672
     66          1           0       -4.600922    1.597116    2.825415
     67          6           0        0.717237    4.608054   -0.857726
     68          1           0        0.195689    4.495450   -1.830004
     69          1           0        1.717291    5.045820   -1.043730
     70          1           0        0.143325    5.304270   -0.227154
     71          6           0        0.632307   -0.770799    3.881012
     72          1           0        0.918265   -1.795383    3.594603
     73          1           0        0.233868   -0.794653    4.910702
     74          1           0        1.534743   -0.140252    3.869722
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.1879175           0.1082740           0.0972914
 Standard basis: def2SVPP (5D, 7F)
 There are   603 symmetry adapted cartesian basis functions of A   symmetry.
 There are   568 symmetry adapted basis functions of A   symmetry.
   568 basis functions,  1031 primitive gaussians,   603 cartesian basis functions
   134 alpha electrons      134 beta electrons
       nuclear repulsion energy      4768.8654828914 Hartrees.
 NAtoms=   74 NActive=   74 NUniq=   74 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Nuclear repulsion after empirical dispersion term =     4768.7685889192 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : C-PCM.
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : On-the-fly selection.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   74.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Chloroform, Eps=   4.711300 Eps(inf)=   2.090627
 ------------------------------------------------------------------------------
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   41616 NPrTT=  166748 LenC2=   38215 LenP2D=  100307.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   568 RedAO= T EigKep=  3.06D-04  NBF=   568
 NBsUse=   568 1.00D-06 EigRej= -1.00D+00 NBFU=   568
 Initial guess from the checkpoint file:  "checkpoint.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000329   -0.000070    0.000000 Ang=   0.04 deg.
 ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor= 4639 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor= 4639 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Inv3:  Mode=1 IEnd=    42457932.
 Iteration    1 A*A^-1 deviation from unit magnitude is 5.88D-15 for   3742.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.66D-15 for   3747    361.
 Iteration    1 A^-1*A deviation from unit magnitude is 5.88D-15 for   3742.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.89D-15 for   3196   1521.
 Error on total polarization charges =  0.00896
 SCF Done:  E(RwB97XD) =  -1706.07876974     A.U. after    8 cycles
            NFock=  8  Conv=0.75D-08     -V/T= 2.0094
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   41616 NPrTT=  166748 LenC2=   38215 LenP2D=  100307.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8          -0.000026207   -0.000045248    0.000073692
      2        1           0.000035179    0.000000926   -0.000086270
      3        8           0.000034569   -0.000072913   -0.000115057
      4        1          -0.000009921    0.000069736    0.000084815
      5        8          -0.000044053    0.000019616   -0.000041445
      6        8           0.000019711    0.000003072   -0.000009266
      7        8           0.000100164    0.000097229    0.000031892
      8        1          -0.000097409   -0.000108447   -0.000017988
      9        8           0.000020096    0.000028618    0.000004114
     10        8           0.000010984   -0.000009297    0.000014893
     11        8          -0.000022949    0.000008157    0.000004655
     12        8           0.000011347    0.000014868   -0.000009521
     13        7           0.000016044    0.000010822    0.000012218
     14        6          -0.000009800   -0.000016761   -0.000048316
     15        1           0.000005695    0.000016274    0.000011017
     16        1           0.000004470   -0.000026384   -0.000010883
     17        6          -0.000012364   -0.000004495   -0.000005605
     18        6          -0.000020980    0.000019477   -0.000015569
     19        1           0.000002396   -0.000012222    0.000014813
     20        1          -0.000005202   -0.000001729   -0.000011914
     21        6           0.000023258   -0.000009038   -0.000031909
     22        1           0.000001002    0.000001307    0.000004261
     23        6           0.000023470   -0.000013027    0.000032486
     24        6          -0.000003285   -0.000023146    0.000002047
     25        1           0.000002193   -0.000002744   -0.000003901
     26        1          -0.000003214    0.000015760    0.000002130
     27        6          -0.000028876   -0.000013713   -0.000046752
     28        6          -0.000016335    0.000033015    0.000011346
     29        6          -0.000018296   -0.000002952    0.000011228
     30        1           0.000004420   -0.000010024    0.000011621
     31        6           0.000018747   -0.000001805    0.000037681
     32        1           0.000008073    0.000008333   -0.000000636
     33        6          -0.000001059    0.000026333   -0.000010649
     34        6          -0.000000958   -0.000025694   -0.000016744
     35        1          -0.000013401   -0.000017311   -0.000004706
     36        6           0.000014218   -0.000027909   -0.000014288
     37        1           0.000010770    0.000006567   -0.000007237
     38        1          -0.000009044    0.000023798    0.000004096
     39        6           0.000004535   -0.000007522    0.000007309
     40        1           0.000007092    0.000008462   -0.000006924
     41        1          -0.000001831    0.000000799    0.000005055
     42        6           0.000001224    0.000027107    0.000025107
     43        1          -0.000000800   -0.000004808    0.000009846
     44        6          -0.000015092    0.000001792   -0.000001861
     45        1          -0.000000773    0.000005030    0.000009099
     46        6           0.000019259    0.000017971   -0.000009443
     47        1           0.000009062   -0.000003584    0.000024093
     48        6          -0.000013081    0.000026685   -0.000000025
     49        1           0.000010584    0.000018281   -0.000016166
     50        1          -0.000013012   -0.000007681    0.000004904
     51        6           0.000001773    0.000004204    0.000019427
     52        1          -0.000008720   -0.000007871    0.000000871
     53        6          -0.000023957    0.000012932    0.000002943
     54        1           0.000004687   -0.000008675   -0.000008159
     55        6          -0.000001630   -0.000019625    0.000013771
     56        1           0.000006766   -0.000012451    0.000007379
     57        1           0.000017240   -0.000001378   -0.000002097
     58        1          -0.000013565    0.000020221   -0.000004491
     59        6          -0.000012616   -0.000016002    0.000019018
     60        1          -0.000003059    0.000009426    0.000012071
     61        1           0.000021334   -0.000006273    0.000011515
     62        1           0.000004028   -0.000014491   -0.000008851
     63        6          -0.000009059   -0.000012195    0.000012025
     64        1          -0.000009589   -0.000008409    0.000003886
     65        1          -0.000007674    0.000024990   -0.000002514
     66        1           0.000016759   -0.000005240   -0.000014626
     67        6          -0.000015516   -0.000010569    0.000008248
     68        1           0.000001313    0.000006687    0.000013437
     69        1           0.000018664    0.000015006   -0.000009055
     70        1          -0.000013559   -0.000001706   -0.000000712
     71        6          -0.000010777   -0.000008590    0.000001460
     72        1           0.000005679    0.000008568    0.000011973
     73        1          -0.000002992   -0.000011923    0.000004499
     74        1           0.000003849    0.000001785   -0.000003361
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000115057 RMS     0.000024642

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000144759 RMS     0.000016347
 Search for a local minimum.
 Step number  24 out of a maximum of  444
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    6    7    8    9   10
                                                     11   12   13   14   15
                                                     16   17   18   19   20
                                                     21   22   23   24
 DE= -7.90D-07 DEPred=-1.39D-06 R= 5.67D-01
 TightC=F SS=  1.41D+00  RLast= 5.62D-02 DXNew= 9.3375D-01 1.6846D-01
 Trust test= 5.67D-01 RLast= 5.62D-02 DXMaxT set to 5.55D-01
 ITU=  1  0  0 -1  0  0  0  0  1  1  1  1  0  1  0  1  1  0  1  1
 ITU=  0  0  1  0
     Eigenvalues ---    0.00028   0.00255   0.00353   0.00451   0.00599
     Eigenvalues ---    0.00644   0.00680   0.00714   0.00804   0.00892
     Eigenvalues ---    0.00916   0.01201   0.01257   0.01298   0.01326
     Eigenvalues ---    0.01371   0.01407   0.01418   0.01449   0.01503
     Eigenvalues ---    0.01615   0.01669   0.01980   0.02042   0.02291
     Eigenvalues ---    0.02419   0.02459   0.02732   0.03072   0.03158
     Eigenvalues ---    0.03281   0.03345   0.03761   0.03786   0.03990
     Eigenvalues ---    0.04075   0.04112   0.04133   0.04303   0.04397
     Eigenvalues ---    0.04506   0.04640   0.04663   0.04739   0.04791
     Eigenvalues ---    0.04858   0.04903   0.05004   0.05087   0.05303
     Eigenvalues ---    0.05346   0.05372   0.05400   0.05428   0.05550
     Eigenvalues ---    0.05585   0.05596   0.05709   0.05801   0.05806
     Eigenvalues ---    0.05876   0.05918   0.06083   0.06418   0.06576
     Eigenvalues ---    0.06898   0.07061   0.07128   0.07149   0.07329
     Eigenvalues ---    0.07466   0.07574   0.07878   0.07922   0.08005
     Eigenvalues ---    0.08133   0.08425   0.08664   0.08878   0.09001
     Eigenvalues ---    0.09161   0.09639   0.09906   0.09937   0.09965
     Eigenvalues ---    0.10003   0.10156   0.10238   0.10367   0.10436
     Eigenvalues ---    0.10445   0.10493   0.10498   0.10619   0.10743
     Eigenvalues ---    0.11189   0.11506   0.11847   0.11920   0.12337
     Eigenvalues ---    0.13124   0.13234   0.14252   0.14442   0.14871
     Eigenvalues ---    0.15146   0.15675   0.15910   0.15975   0.15995
     Eigenvalues ---    0.15997   0.16000   0.16000   0.16001   0.16008
     Eigenvalues ---    0.16012   0.16013   0.16071   0.16077   0.16155
     Eigenvalues ---    0.16366   0.16597   0.16712   0.17310   0.17845
     Eigenvalues ---    0.18185   0.19066   0.19423   0.19764   0.21497
     Eigenvalues ---    0.22150   0.22455   0.22654   0.23956   0.24176
     Eigenvalues ---    0.24357   0.24890   0.25091   0.25158   0.25351
     Eigenvalues ---    0.25636   0.25793   0.25928   0.25933   0.26410
     Eigenvalues ---    0.26482   0.26666   0.27170   0.27582   0.27879
     Eigenvalues ---    0.28133   0.28219   0.28742   0.28927   0.29668
     Eigenvalues ---    0.29838   0.29991   0.31141   0.32200   0.33763
     Eigenvalues ---    0.34528   0.35372   0.37593   0.39034   0.39564
     Eigenvalues ---    0.39924   0.40419   0.40962   0.41683   0.42090
     Eigenvalues ---    0.42283   0.42567   0.42729   0.43774   0.44947
     Eigenvalues ---    0.47686   0.51045   0.51306   0.51369   0.51379
     Eigenvalues ---    0.51385   0.51391   0.51407   0.51484   0.51842
     Eigenvalues ---    0.53132   0.53303   0.53345   0.53364   0.53376
     Eigenvalues ---    0.53385   0.53388   0.53397   0.53420   0.53493
     Eigenvalues ---    0.53618   0.53937   0.54219   0.55223   0.55416
     Eigenvalues ---    0.55432   0.55449   0.55456   0.55475   0.55486
     Eigenvalues ---    0.55498   0.55507   0.55544   0.55557   0.55607
     Eigenvalues ---    0.55691   0.56420   0.77006   0.97196   1.00748
     Eigenvalues ---    1.01014
 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:    24   23   22   21   20   19   18   17   16   15
 RFO step:  Lambda=-1.27593832D-06.
 DIIS inversion failure, remove point  10.
 DIIS inversion failure, remove point   9.
 DIIS inversion failure, remove point   8.
 DIIS inversion failure, remove point   7.
 DIIS inversion failure, remove point   6.
 RFO-DIIS uses    5 points instead of   10
 DidBck=F Rises=F RFO-DIIS coefs:    1.49711    0.38771   -1.88296    0.96782    0.03032
                  RFO-DIIS coefs:    0.00000    0.00000    0.00000    0.00000    0.00000
 Iteration  1 RMS(Cart)=  0.00402324 RMS(Int)=  0.00004710
 Iteration  2 RMS(Cart)=  0.00004901 RMS(Int)=  0.00000014
 Iteration  3 RMS(Cart)=  0.00000001 RMS(Int)=  0.00000014
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.84187   0.00009   0.00013   0.00004   0.00017   1.84204
    R2        2.65271  -0.00004   0.00005  -0.00008  -0.00003   2.65268
    R3        1.84147   0.00011   0.00006   0.00004   0.00010   1.84157
    R4        2.64515  -0.00003  -0.00003  -0.00002  -0.00006   2.64509
    R5        2.50484  -0.00003  -0.00006  -0.00003  -0.00008   2.50475
    R6        2.83297   0.00000   0.00002  -0.00000   0.00001   2.83298
    R7        2.65726   0.00001  -0.00006   0.00004  -0.00001   2.65725
    R8        2.64322  -0.00000  -0.00005   0.00004  -0.00001   2.64321
    R9        1.84175   0.00014   0.00020   0.00004   0.00024   1.84199
   R10        2.70057  -0.00002  -0.00006   0.00000  -0.00006   2.70051
   R11        2.67318  -0.00005   0.00058  -0.00012   0.00046   2.67364
   R12        2.66907  -0.00003   0.00007  -0.00002   0.00005   2.66912
   R13        2.66709  -0.00001  -0.00007   0.00005  -0.00002   2.66707
   R14        2.63931  -0.00001  -0.00003   0.00002  -0.00001   2.63930
   R15        2.63344  -0.00002  -0.00002   0.00001  -0.00001   2.63343
   R16        2.64527  -0.00001  -0.00002   0.00002  -0.00000   2.64527
   R17        2.29351  -0.00001   0.00004  -0.00003   0.00001   2.29352
   R18        2.75645  -0.00000   0.00003   0.00002   0.00005   2.75650
   R19        2.75855   0.00004   0.00009  -0.00005   0.00004   2.75859
   R20        2.65019  -0.00002  -0.00008   0.00002  -0.00006   2.65012
   R21        2.07178  -0.00000  -0.00004   0.00002  -0.00002   2.07176
   R22        2.07775  -0.00003   0.00001  -0.00003  -0.00001   2.07774
   R23        2.90435  -0.00000   0.00006  -0.00006  -0.00001   2.90434
   R24        2.88196   0.00004  -0.00002   0.00003   0.00001   2.88197
   R25        2.94031  -0.00000   0.00009  -0.00000   0.00008   2.94040
   R26        2.88887  -0.00000  -0.00004   0.00001  -0.00003   2.88884
   R27        2.92031  -0.00001   0.00008   0.00001   0.00009   2.92040
   R28        2.94612   0.00000   0.00009   0.00002   0.00011   2.94623
   R29        2.07388  -0.00002  -0.00008   0.00005  -0.00003   2.07385
   R30        2.08800  -0.00001  -0.00003   0.00000  -0.00002   2.08798
   R31        2.88813   0.00000  -0.00004   0.00005   0.00002   2.88814
   R32        2.10056  -0.00000  -0.00002   0.00002  -0.00001   2.10055
   R33        2.89469   0.00001   0.00001   0.00002   0.00004   2.89473
   R34        2.92440   0.00001  -0.00005   0.00007   0.00002   2.92443
   R35        2.88822   0.00001  -0.00008   0.00001  -0.00007   2.88815
   R36        2.08286  -0.00001  -0.00003   0.00002  -0.00002   2.08285
   R37        2.08349  -0.00001  -0.00006   0.00003  -0.00003   2.08346
   R38        2.86752   0.00001  -0.00009   0.00005  -0.00005   2.86748
   R39        2.87885   0.00001  -0.00009   0.00005  -0.00004   2.87880
   R40        2.95304  -0.00001   0.00016  -0.00008   0.00008   2.95312
   R41        2.94509  -0.00003   0.00036  -0.00011   0.00026   2.94535
   R42        2.91174   0.00000  -0.00002   0.00003   0.00001   2.91174
   R43        2.08183   0.00001  -0.00004   0.00004  -0.00001   2.08182
   R44        2.94296   0.00001  -0.00000   0.00006   0.00006   2.94302
   R45        2.92502   0.00002  -0.00004   0.00007   0.00003   2.92504
   R46        2.07163   0.00001   0.00002  -0.00000   0.00002   2.07164
   R47        2.91055   0.00002   0.00001   0.00003   0.00004   2.91060
   R48        2.91635  -0.00007   0.00010  -0.00007   0.00004   2.91639
   R49        2.91934   0.00001  -0.00004   0.00001  -0.00003   2.91932
   R50        2.08604   0.00000  -0.00015   0.00003  -0.00011   2.08593
   R51        2.93487  -0.00005   0.00017  -0.00005   0.00012   2.93499
   R52        2.07488  -0.00001  -0.00008   0.00005  -0.00004   2.07484
   R53        2.07829  -0.00002   0.00000  -0.00002  -0.00001   2.07828
   R54        2.90361  -0.00000  -0.00015   0.00005  -0.00010   2.90351
   R55        2.07814  -0.00001  -0.00002  -0.00000  -0.00002   2.07812
   R56        2.08941  -0.00000  -0.00003   0.00002  -0.00001   2.08941
   R57        2.07940   0.00000  -0.00001   0.00001   0.00000   2.07940
   R58        2.92774  -0.00001  -0.00002   0.00002  -0.00000   2.92773
   R59        2.08234  -0.00001  -0.00002   0.00001  -0.00002   2.08232
   R60        2.09290   0.00002  -0.00007   0.00007  -0.00000   2.09290
   R61        2.08850   0.00002  -0.00006   0.00002  -0.00004   2.08846
   R62        2.08456  -0.00000  -0.00002   0.00001  -0.00000   2.08456
   R63        2.09529   0.00000  -0.00004   0.00002  -0.00001   2.09528
   R64        2.08048   0.00001  -0.00001  -0.00000  -0.00001   2.08047
   R65        2.08082  -0.00001  -0.00002   0.00002  -0.00001   2.08082
   R66        2.08974  -0.00001  -0.00007   0.00003  -0.00004   2.08970
   R67        2.09704  -0.00003  -0.00006   0.00002  -0.00004   2.09700
   R68        2.07918  -0.00002  -0.00010   0.00001  -0.00009   2.07909
   R69        2.08482  -0.00000  -0.00034   0.00007  -0.00026   2.08455
   R70        2.08754  -0.00000  -0.00004   0.00003  -0.00001   2.08753
   R71        2.08136  -0.00001  -0.00003   0.00001  -0.00002   2.08134
   R72        2.09588  -0.00002  -0.00008   0.00003  -0.00005   2.09583
   R73        2.09759  -0.00002  -0.00008   0.00003  -0.00005   2.09754
   R74        2.09582  -0.00001  -0.00005   0.00003  -0.00003   2.09580
   R75        2.09269  -0.00003  -0.00009   0.00004  -0.00005   2.09264
   R76        2.08017  -0.00001  -0.00002   0.00001  -0.00001   2.08016
   R77        2.08177  -0.00001   0.00001  -0.00002  -0.00001   2.08176
   R78        2.08692  -0.00001  -0.00002   0.00001  -0.00001   2.08691
   R79        2.08051  -0.00000  -0.00002   0.00001  -0.00001   2.08049
    A1        1.84462  -0.00003  -0.00018  -0.00013  -0.00031   1.84431
    A2        1.84667  -0.00002  -0.00011  -0.00005  -0.00015   1.84652
    A3        2.20617  -0.00001  -0.00006  -0.00003  -0.00009   2.20608
    A4        2.01894   0.00002   0.00006  -0.00002   0.00004   2.01898
    A5        1.85114  -0.00003  -0.00019  -0.00020  -0.00039   1.85074
    A6        2.04845  -0.00010  -0.00046  -0.00025  -0.00071   2.04774
    A7        2.00009   0.00001   0.00007  -0.00004   0.00003   2.00012
    A8        1.99922  -0.00001   0.00005  -0.00003   0.00002   1.99924
    A9        2.10489   0.00008  -0.00008   0.00016   0.00009   2.10498
   A10        2.05028  -0.00007  -0.00006  -0.00006  -0.00012   2.05015
   A11        2.08837  -0.00001   0.00021  -0.00007   0.00014   2.08851
   A12        1.86915  -0.00000  -0.00003  -0.00000  -0.00003   1.86912
   A13        1.83351   0.00001  -0.00019   0.00019  -0.00001   1.83351
   A14        1.84593  -0.00001   0.00003  -0.00001   0.00002   1.84595
   A15        1.93514  -0.00001   0.00016  -0.00019  -0.00002   1.93512
   A16        1.92740   0.00000  -0.00002  -0.00001  -0.00003   1.92737
   A17        2.04037   0.00001   0.00003   0.00004   0.00007   2.04044
   A18        1.96618   0.00000   0.00014  -0.00016  -0.00002   1.96616
   A19        1.94598  -0.00001   0.00005   0.00004   0.00009   1.94607
   A20        1.83821   0.00001  -0.00010   0.00007  -0.00003   1.83818
   A21        1.80058   0.00000  -0.00004   0.00009   0.00004   1.80063
   A22        1.94764  -0.00001  -0.00004  -0.00002  -0.00006   1.94758
   A23        1.96920   0.00000  -0.00001  -0.00002  -0.00002   1.96918
   A24        1.89288   0.00001   0.00001   0.00009   0.00010   1.89298
   A25        1.86312  -0.00001   0.00003  -0.00020  -0.00017   1.86295
   A26        2.02290   0.00000   0.00002   0.00010   0.00012   2.02302
   A27        1.85802  -0.00000   0.00005  -0.00008  -0.00004   1.85798
   A28        1.90533   0.00002  -0.00014   0.00022   0.00009   1.90542
   A29        1.91442  -0.00001   0.00004  -0.00016  -0.00012   1.91430
   A30        1.89533   0.00000   0.00000  -0.00007  -0.00007   1.89526
   A31        1.97169   0.00000  -0.00003   0.00009   0.00006   1.97175
   A32        2.06178  -0.00000  -0.00005   0.00010   0.00006   2.06183
   A33        1.89686  -0.00000  -0.00001  -0.00007  -0.00007   1.89679
   A34        1.88008  -0.00000   0.00007  -0.00006   0.00001   1.88009
   A35        1.74877   0.00000   0.00002  -0.00000   0.00002   1.74878
   A36        2.08006  -0.00001   0.00004  -0.00002   0.00002   2.08008
   A37        2.06640   0.00001  -0.00008   0.00005  -0.00003   2.06637
   A38        2.13510   0.00001   0.00003  -0.00002   0.00001   2.13510
   A39        1.86075  -0.00000  -0.00003   0.00001  -0.00002   1.86073
   A40        1.94343   0.00000  -0.00000  -0.00001  -0.00001   1.94341
   A41        1.91613   0.00000   0.00008  -0.00007   0.00001   1.91614
   A42        1.91870   0.00001  -0.00014   0.00013  -0.00001   1.91868
   A43        1.90411   0.00000   0.00008  -0.00005   0.00003   1.90413
   A44        1.91959  -0.00001   0.00002  -0.00001   0.00001   1.91960
   A45        1.89705   0.00001  -0.00014   0.00009  -0.00006   1.89700
   A46        1.87341   0.00000  -0.00027  -0.00011  -0.00038   1.87303
   A47        1.87077  -0.00001   0.00039  -0.00005   0.00035   1.87111
   A48        1.95936   0.00001  -0.00011   0.00001  -0.00010   1.95926
   A49        1.89197   0.00000   0.00027   0.00004   0.00031   1.89228
   A50        1.96808  -0.00001  -0.00012   0.00001  -0.00011   1.96797
   A51        1.81219   0.00001  -0.00010   0.00006  -0.00004   1.81215
   A52        1.85915  -0.00001  -0.00016   0.00004  -0.00012   1.85904
   A53        1.91493  -0.00000   0.00020  -0.00005   0.00014   1.91508
   A54        1.96572   0.00002   0.00010  -0.00010   0.00000   1.96572
   A55        1.96724  -0.00001   0.00002   0.00006   0.00008   1.96732
   A56        1.93685  -0.00001  -0.00007  -0.00002  -0.00008   1.93677
   A57        1.80228  -0.00000  -0.00006   0.00005  -0.00001   1.80227
   A58        2.04732   0.00002  -0.00011  -0.00001  -0.00012   2.04720
   A59        2.11070  -0.00002   0.00022  -0.00005   0.00016   2.11087
   A60        1.85907  -0.00000  -0.00007   0.00006  -0.00001   1.85906
   A61        1.78417   0.00001  -0.00008   0.00011   0.00002   1.78420
   A62        1.82746  -0.00001   0.00006  -0.00010  -0.00004   1.82741
   A63        1.94894  -0.00004   0.00001  -0.00015  -0.00014   1.94880
   A64        1.92619   0.00001   0.00002   0.00002   0.00004   1.92623
   A65        1.75103   0.00002  -0.00007   0.00013   0.00005   1.75108
   A66        1.95183   0.00001   0.00002   0.00003   0.00005   1.95188
   A67        1.92123   0.00000  -0.00011   0.00008  -0.00003   1.92120
   A68        1.95575  -0.00000   0.00013  -0.00010   0.00003   1.95578
   A69        1.86840  -0.00001   0.00012  -0.00003   0.00009   1.86849
   A70        1.88247   0.00001   0.00016   0.00002   0.00018   1.88266
   A71        1.91848   0.00000  -0.00020  -0.00002  -0.00022   1.91826
   A72        1.94161  -0.00000  -0.00022   0.00003  -0.00019   1.94142
   A73        1.89390   0.00003  -0.00019   0.00012  -0.00007   1.89382
   A74        1.95698  -0.00003   0.00033  -0.00013   0.00020   1.95718
   A75        1.97155  -0.00003  -0.00049  -0.00029  -0.00079   1.97076
   A76        1.88592  -0.00001   0.00031  -0.00005   0.00026   1.88617
   A77        1.89097   0.00003  -0.00026   0.00041   0.00016   1.89113
   A78        1.77330   0.00002   0.00036   0.00002   0.00038   1.77369
   A79        2.03004   0.00001  -0.00022   0.00006  -0.00017   2.02988
   A80        1.90373  -0.00002   0.00044  -0.00020   0.00024   1.90397
   A81        1.97008   0.00000  -0.00006   0.00004  -0.00002   1.97006
   A82        1.92239   0.00000  -0.00004   0.00007   0.00003   1.92242
   A83        1.83802   0.00001  -0.00000   0.00007   0.00007   1.83808
   A84        1.85659  -0.00000  -0.00009   0.00002  -0.00007   1.85653
   A85        1.94175  -0.00002   0.00014  -0.00014  -0.00000   1.94175
   A86        1.93666  -0.00000   0.00005  -0.00006  -0.00001   1.93665
   A87        1.94702   0.00000   0.00007  -0.00002   0.00006   1.94708
   A88        1.94021   0.00001   0.00003  -0.00003   0.00000   1.94022
   A89        1.92507  -0.00001  -0.00001   0.00002   0.00001   1.92508
   A90        1.90317  -0.00001   0.00001  -0.00003  -0.00002   1.90315
   A91        1.87812   0.00000  -0.00005   0.00003  -0.00002   1.87810
   A92        1.86745   0.00000  -0.00007   0.00004  -0.00003   1.86742
   A93        1.77098  -0.00000  -0.00001  -0.00008  -0.00009   1.77089
   A94        1.94278   0.00000   0.00002   0.00000   0.00002   1.94280
   A95        1.95218  -0.00000   0.00004   0.00011   0.00015   1.95234
   A96        1.95567  -0.00000   0.00006  -0.00008  -0.00002   1.95565
   A97        1.94188   0.00001  -0.00005  -0.00002  -0.00007   1.94181
   A98        1.89890  -0.00000  -0.00006   0.00006   0.00001   1.89890
   A99        1.91150   0.00002  -0.00005  -0.00002  -0.00008   1.91142
   A100       1.93546   0.00002   0.00017  -0.00006   0.00011   1.93557
   A101       1.92544  -0.00001  -0.00011   0.00003  -0.00009   1.92536
   A102       1.90334  -0.00004   0.00062  -0.00019   0.00043   1.90378
   A103       1.90338   0.00001  -0.00015   0.00006  -0.00009   1.90329
   A104       1.88418   0.00001  -0.00048   0.00019  -0.00029   1.88389
   A105       1.84940   0.00001  -0.00002   0.00006   0.00004   1.84944
   A106       1.96539  -0.00000   0.00007  -0.00004   0.00003   1.96542
   A107       1.88539  -0.00000   0.00003  -0.00005  -0.00002   1.88537
   A108       1.96255  -0.00001   0.00005  -0.00002   0.00003   1.96258
   A109       1.91651   0.00001  -0.00011   0.00010  -0.00001   1.91651
   A110       1.88320  -0.00001  -0.00002  -0.00005  -0.00007   1.88312
   A111       1.97794   0.00001  -0.00002   0.00006   0.00005   1.97799
   A112       1.92263   0.00001  -0.00025   0.00003  -0.00022   1.92241
   A113       1.87583  -0.00002   0.00005  -0.00008  -0.00003   1.87581
   A114       1.92205  -0.00002  -0.00018  -0.00002  -0.00020   1.92185
   A115       1.88762   0.00001   0.00021   0.00001   0.00021   1.88784
   A116       1.87396   0.00000   0.00022   0.00000   0.00022   1.87418
   A117       1.87414  -0.00001  -0.00007   0.00011   0.00004   1.87417
   A118       1.93884   0.00002   0.00005  -0.00008  -0.00003   1.93880
   A119       1.90923  -0.00000  -0.00002   0.00003   0.00001   1.90924
   A120       2.03865  -0.00001   0.00006  -0.00004   0.00003   2.03867
   A121       1.83774   0.00001  -0.00009   0.00007  -0.00002   1.83772
   A122       1.86014  -0.00000   0.00006  -0.00008  -0.00003   1.86011
   A123       1.93199  -0.00000  -0.00004   0.00009   0.00005   1.93203
   A124       1.72566   0.00000   0.00008  -0.00009  -0.00002   1.72564
   A125       1.95908  -0.00000   0.00019  -0.00017   0.00002   1.95911
   A126       2.05675   0.00001  -0.00009   0.00002  -0.00007   2.05668
   A127       1.87783  -0.00000  -0.00019   0.00016  -0.00003   1.87780
   A128       1.91134  -0.00000   0.00009  -0.00004   0.00005   1.91139
   A129       1.87410  -0.00000   0.00005  -0.00004   0.00001   1.87411
   A130       1.94916   0.00001  -0.00002   0.00003   0.00000   1.94916
   A131       1.94332   0.00001   0.00000   0.00002   0.00002   1.94334
   A132       1.89682  -0.00000   0.00001   0.00000   0.00001   1.89682
   A133       1.89762  -0.00001  -0.00005   0.00000  -0.00004   1.89757
   A134       1.90153  -0.00001   0.00001  -0.00001   0.00000   1.90153
   A135       1.86199   0.00002  -0.00061   0.00023  -0.00038   1.86162
   A136       1.96138  -0.00004   0.00039  -0.00040  -0.00001   1.96136
   A137       1.93923  -0.00000  -0.00008   0.00003  -0.00005   1.93918
   A138       1.90624   0.00001   0.00043   0.00008   0.00052   1.90675
   A139       1.90142  -0.00001  -0.00039  -0.00003  -0.00042   1.90100
   A140       1.89259   0.00002   0.00023   0.00010   0.00032   1.89292
   A141       1.87630  -0.00001   0.00005  -0.00004   0.00001   1.87631
   A142       1.96603   0.00001   0.00001   0.00001   0.00002   1.96605
   A143       1.94703   0.00001   0.00000   0.00002   0.00002   1.94705
   A144       1.88924  -0.00000  -0.00004   0.00001  -0.00002   1.88921
   A145       1.89824  -0.00000  -0.00000  -0.00001  -0.00002   1.89822
   A146       1.88530  -0.00000  -0.00002   0.00001  -0.00001   1.88529
   A147       1.94276   0.00001  -0.00002   0.00004   0.00002   1.94277
   A148       1.96189   0.00001   0.00007  -0.00004   0.00003   1.96191
   A149       1.87250  -0.00001   0.00005  -0.00003   0.00002   1.87251
   A150       1.89395  -0.00000  -0.00001  -0.00000  -0.00001   1.89394
   A151       1.89782  -0.00000  -0.00004   0.00001  -0.00002   1.89780
   A152       1.89338  -0.00001  -0.00005   0.00002  -0.00003   1.89336
   A153       1.92374   0.00001  -0.00007   0.00013   0.00006   1.92380
   A154       1.91402   0.00000   0.00002  -0.00003  -0.00002   1.91400
   A155       1.94507  -0.00001   0.00012  -0.00012   0.00000   1.94507
   A156       1.89228  -0.00000  -0.00008   0.00004  -0.00004   1.89224
   A157       1.89361   0.00000  -0.00001   0.00003   0.00003   1.89364
   A158       1.89406  -0.00000   0.00001  -0.00004  -0.00004   1.89403
    D1        2.52168   0.00001  -0.00054   0.00018  -0.00037   2.52131
    D2        0.39861  -0.00000  -0.00016   0.00017   0.00001   0.39861
    D3       -1.72004   0.00001  -0.00009   0.00025   0.00016  -1.71988
    D4        0.96175  -0.00001   0.00078  -0.00014   0.00063   0.96238
    D5       -1.20039  -0.00000   0.00122  -0.00018   0.00104  -1.19935
    D6        3.04635   0.00000   0.00106  -0.00015   0.00091   3.04726
    D7       -2.91200   0.00001   0.00034   0.00002   0.00035  -2.91165
    D8        0.28954  -0.00000   0.00046  -0.00011   0.00035   0.28989
    D9        1.66759  -0.00000  -0.00052   0.00012  -0.00040   1.66719
   D10       -0.51493   0.00000  -0.00056   0.00018  -0.00038  -0.51531
   D11       -2.58042  -0.00001  -0.00068   0.00022  -0.00046  -2.58088
   D12       -2.59210  -0.00000  -0.00093   0.00060  -0.00033  -2.59243
   D13        1.44240   0.00001  -0.00099   0.00062  -0.00037   1.44203
   D14       -0.60630   0.00001  -0.00108   0.00075  -0.00033  -0.60662
   D15        1.03336   0.00001  -0.00052   0.00050  -0.00003   1.03333
   D16       -1.09553   0.00001  -0.00055   0.00050  -0.00004  -1.09558
   D17        3.10769   0.00001  -0.00055   0.00052  -0.00004   3.10765
   D18        3.12491   0.00000   0.00128   0.00012   0.00140   3.12631
   D19       -1.07962   0.00002   0.00128   0.00007   0.00134  -1.07828
   D20        1.01814   0.00000   0.00121   0.00004   0.00125   1.01940
   D21       -1.56219  -0.00001  -0.00565   0.00054  -0.00510  -1.56729
   D22        0.38531  -0.00001  -0.00529   0.00039  -0.00490   0.38042
   D23        2.44567  -0.00002  -0.00474   0.00035  -0.00438   2.44128
   D24       -2.90348  -0.00001  -0.02101  -0.00050  -0.02151  -2.92499
   D25        1.29102  -0.00001  -0.02138  -0.00051  -0.02189   1.26913
   D26       -0.83318  -0.00001  -0.02189  -0.00037  -0.02227  -0.85545
   D27        2.73779   0.00001  -0.00004   0.00002  -0.00003   2.73776
   D28       -1.39307   0.00000   0.00004   0.00001   0.00005  -1.39302
   D29        0.68479  -0.00001   0.00008  -0.00011  -0.00003   0.68476
   D30       -3.11734   0.00000  -0.00003   0.00006   0.00002  -3.11732
   D31        1.08607   0.00001  -0.00002   0.00006   0.00004   1.08611
   D32       -1.03768  -0.00000  -0.00000   0.00003   0.00002  -1.03765
   D33        0.97407   0.00000  -0.00003  -0.00019  -0.00022   0.97386
   D34        3.07966   0.00000  -0.00006  -0.00027  -0.00032   3.07934
   D35       -1.17196   0.00000  -0.00009  -0.00012  -0.00021  -1.17217
   D36       -2.99896   0.00001   0.00059  -0.00014   0.00045  -2.99851
   D37        1.20645   0.00001   0.00056  -0.00014   0.00043   1.20688
   D38       -0.92356   0.00001   0.00057  -0.00015   0.00041  -0.92315
   D39       -0.64846  -0.00001  -0.00017   0.00051   0.00034  -0.64813
   D40       -2.64424   0.00000  -0.00024   0.00066   0.00041  -2.64382
   D41        1.50094   0.00002  -0.00033   0.00095   0.00062   1.50156
   D42        2.79292   0.00001  -0.00046   0.00039  -0.00007   2.79285
   D43        0.79715   0.00001  -0.00054   0.00054   0.00001   0.79715
   D44       -1.34086   0.00003  -0.00062   0.00083   0.00021  -1.34065
   D45       -0.35225   0.00001   0.00057  -0.00016   0.00041  -0.35184
   D46        1.71746   0.00002   0.00007  -0.00023  -0.00016   1.71730
   D47       -2.38012   0.00001   0.00004  -0.00018  -0.00014  -2.38025
   D48        2.48307  -0.00001   0.00083  -0.00004   0.00078   2.48385
   D49       -1.73041   0.00000   0.00032  -0.00011   0.00022  -1.73020
   D50        0.45520  -0.00001   0.00029  -0.00006   0.00023   0.45544
   D51        1.24428   0.00001  -0.00055   0.00027  -0.00028   1.24400
   D52       -2.87072   0.00000  -0.00050   0.00021  -0.00029  -2.87101
   D53       -0.68470   0.00001  -0.00040   0.00016  -0.00025  -0.68495
   D54       -1.60047   0.00000  -0.00079   0.00012  -0.00067  -1.60114
   D55        0.56772  -0.00000  -0.00074   0.00005  -0.00069   0.56703
   D56        2.75374   0.00000  -0.00064  -0.00000  -0.00064   2.75309
   D57       -0.57853   0.00000   0.00010   0.00017   0.00026  -0.57826
   D58       -2.58267  -0.00000   0.00030   0.00012   0.00042  -2.58225
   D59        1.49262  -0.00000   0.00028   0.00018   0.00046   1.49308
   D60        1.43492   0.00000   0.00003   0.00018   0.00021   1.43514
   D61       -0.56922  -0.00000   0.00023   0.00014   0.00037  -0.56885
   D62       -2.77712  -0.00000   0.00022   0.00019   0.00041  -2.77671
   D63       -2.61826  -0.00000   0.00018   0.00003   0.00021  -2.61806
   D64        1.66078  -0.00000   0.00038  -0.00002   0.00036   1.66114
   D65       -0.54712  -0.00000   0.00037   0.00003   0.00040  -0.54672
   D66        0.70787  -0.00001   0.00018  -0.00044  -0.00025   0.70762
   D67       -1.44624  -0.00001   0.00008  -0.00042  -0.00034  -1.44657
   D68        2.73996  -0.00000   0.00015  -0.00041  -0.00026   2.73971
   D69       -1.30864  -0.00001   0.00021  -0.00043  -0.00021  -1.30885
   D70        2.82044  -0.00000   0.00012  -0.00041  -0.00029   2.82014
   D71        0.72345   0.00000   0.00019  -0.00040  -0.00022   0.72324
   D72        2.74080   0.00001  -0.00002  -0.00019  -0.00021   2.74059
   D73        0.58669   0.00001  -0.00012  -0.00017  -0.00029   0.58640
   D74       -1.51030   0.00001  -0.00005  -0.00016  -0.00022  -1.51051
   D75        2.85895  -0.00000   0.00041  -0.00030   0.00011   2.85907
   D76        0.82097  -0.00001   0.00059  -0.00040   0.00019   0.82116
   D77       -1.44747  -0.00000   0.00038  -0.00016   0.00022  -1.44725
   D78       -1.40934  -0.00001   0.00048  -0.00027   0.00021  -1.40913
   D79        2.83586  -0.00001   0.00066  -0.00037   0.00029   2.83615
   D80        0.56742  -0.00001   0.00044  -0.00013   0.00032   0.56774
   D81        0.73215  -0.00000   0.00044  -0.00023   0.00021   0.73237
   D82       -1.30583  -0.00001   0.00062  -0.00033   0.00029  -1.30554
   D83        2.70892  -0.00000   0.00040  -0.00008   0.00032   2.70924
   D84        3.02801  -0.00003   0.00037  -0.00010   0.00027   3.02829
   D85        0.84715   0.00000   0.00033   0.00006   0.00039   0.84754
   D86       -1.31966  -0.00001   0.00037   0.00001   0.00038  -1.31929
   D87        0.92734  -0.00002   0.00027  -0.00011   0.00015   0.92749
   D88       -1.25352   0.00002   0.00022   0.00005   0.00027  -1.25325
   D89        2.86285   0.00001   0.00026  -0.00000   0.00026   2.86311
   D90       -1.19155  -0.00002   0.00032  -0.00014   0.00018  -1.19137
   D91        2.91077   0.00002   0.00028   0.00002   0.00030   2.91107
   D92        0.74396   0.00001   0.00032  -0.00003   0.00029   0.74424
   D93        2.90922   0.00002  -0.00001   0.00020   0.00019   2.90942
   D94       -1.27254  -0.00001   0.00084  -0.00009   0.00075  -1.27178
   D95        0.81406   0.00000   0.00028   0.00013   0.00040   0.81447
   D96       -1.25952   0.00002   0.00016   0.00008   0.00024  -1.25928
   D97        0.84191  -0.00002   0.00101  -0.00021   0.00080   0.84270
   D98        2.92851  -0.00000   0.00044   0.00001   0.00045   2.92895
   D99        0.84472   0.00001   0.00008   0.00010   0.00018   0.84490
   D100       2.94614  -0.00002   0.00093  -0.00019   0.00074   2.94688
   D101      -1.25045  -0.00001   0.00037   0.00003   0.00040  -1.25005
   D102       1.17821   0.00000   0.00018  -0.00015   0.00003   1.17824
   D103      -2.91479   0.00001   0.00023  -0.00020   0.00004  -2.91475
   D104      -0.85517   0.00000   0.00028  -0.00027   0.00001  -0.85516
   D105      -0.96055  -0.00001   0.00009   0.00001   0.00010  -0.96045
   D106       1.22963   0.00000   0.00014  -0.00003   0.00011   1.22974
   D107      -2.99394  -0.00001   0.00019  -0.00011   0.00008  -2.99386
   D108      -2.97846  -0.00001   0.00017  -0.00007   0.00010  -2.97836
   D109      -0.78827   0.00000   0.00023  -0.00012   0.00011  -0.78816
   D110       1.27135  -0.00001   0.00028  -0.00019   0.00008   1.27143
   D111      -1.02436  -0.00002  -0.00014  -0.00053  -0.00066  -1.02502
   D112      -3.10636  -0.00002  -0.00001  -0.00063  -0.00064  -3.10700
   D113       1.07919  -0.00001  -0.00011  -0.00048  -0.00059   1.07861
   D114       1.11850   0.00000  -0.00022  -0.00015  -0.00037   1.11813
   D115      -0.96350  -0.00000  -0.00010  -0.00025  -0.00035  -0.96385
   D116      -3.06113   0.00001  -0.00019  -0.00010  -0.00030  -3.06143
   D117      -3.13503   0.00000  -0.00022  -0.00021  -0.00043  -3.13547
   D118       1.06615  -0.00000  -0.00010  -0.00031  -0.00041   1.06574
   D119      -1.03148   0.00001  -0.00020  -0.00016  -0.00036  -1.03184
   D120       3.06794  -0.00000   0.00002   0.00021   0.00023   3.06816
   D121      -1.13193  -0.00001   0.00009   0.00007   0.00016  -1.13176
   D122       0.99645  -0.00000   0.00006   0.00023   0.00030   0.99675
   D123      -1.11053   0.00000  -0.00001   0.00013   0.00012  -1.11041
   D124       0.97279  -0.00000   0.00007  -0.00001   0.00006   0.97285
   D125       3.10117  -0.00000   0.00004   0.00015   0.00019   3.10136
   D126       0.85794  -0.00000   0.00008   0.00004   0.00012   0.85806
   D127       2.94126  -0.00000   0.00015  -0.00010   0.00005   2.94132
   D128      -1.21354  -0.00000   0.00012   0.00006   0.00018  -1.21336
   D129      -0.89741   0.00001   0.00018  -0.00040  -0.00022  -0.89762
   D130      -3.06777  -0.00000   0.00026  -0.00041  -0.00015  -3.06792
   D131       1.20114   0.00000   0.00004  -0.00025  -0.00021   1.20093
   D132      -3.05109   0.00000   0.00016  -0.00033  -0.00017  -3.05126
   D133       1.06174  -0.00000   0.00023  -0.00034  -0.00011   1.06163
   D134      -0.95254   0.00000   0.00002  -0.00018  -0.00016  -0.95271
   D135       1.25072   0.00001   0.00013  -0.00023  -0.00010   1.25062
   D136      -0.91965  -0.00000   0.00021  -0.00024  -0.00003  -0.91968
   D137      -2.93393   0.00000  -0.00001  -0.00008  -0.00009  -2.93402
   D138       1.57020  -0.00000  -0.00025   0.00005  -0.00020   1.56999
   D139      -0.52078   0.00000  -0.00014   0.00001  -0.00013  -0.52091
   D140      -2.65924   0.00003  -0.00052   0.00016  -0.00036  -2.65960
   D141      -1.50945  -0.00002  -0.00012  -0.00009  -0.00020  -1.50966
   D142       2.68276  -0.00001  -0.00001  -0.00012  -0.00013   2.68262
   D143       0.54430   0.00002  -0.00039   0.00003  -0.00036   0.54394
   D144       1.17347  -0.00000   0.00008  -0.00007   0.00001   1.17348
   D145      -0.95495  -0.00000  -0.00002   0.00001  -0.00000  -0.95495
   D146      -3.02348  -0.00000   0.00005  -0.00002   0.00003  -3.02346
   D147      -3.05156  -0.00000  -0.00005   0.00002  -0.00003  -3.05159
   D148       1.10321  -0.00000  -0.00014   0.00010  -0.00005   1.10316
   D149      -0.96533  -0.00000  -0.00008   0.00006  -0.00002  -0.96534
   D150      -0.95462   0.00000  -0.00003   0.00003   0.00000  -0.95462
   D151      -3.08304   0.00000  -0.00013   0.00011  -0.00001  -3.08305
   D152       1.13161   0.00000  -0.00006   0.00007   0.00002   1.13163
   D153       0.83528  -0.00000  -0.00036   0.00018  -0.00018   0.83510
   D154      -1.32211  -0.00000  -0.00035   0.00012  -0.00023  -1.32234
   D155       2.91366   0.00000  -0.00032   0.00011  -0.00020   2.91346
   D156      -1.19792  -0.00000  -0.00041   0.00024  -0.00018  -1.19809
   D157       2.92788   0.00000  -0.00041   0.00018  -0.00022   2.92765
   D158       0.88047   0.00000  -0.00037   0.00017  -0.00020   0.88026
   D159       2.97951  -0.00001  -0.00030   0.00011  -0.00018   2.97933
   D160       0.82212  -0.00000  -0.00029   0.00006  -0.00023   0.82189
   D161      -1.22529  -0.00000  -0.00025   0.00005  -0.00021  -1.22550
   D162      -0.84355   0.00001   0.00027  -0.00011   0.00016  -0.84339
   D163       1.13199   0.00002   0.00011  -0.00005   0.00005   1.13204
   D164      -2.92711   0.00002   0.00017  -0.00006   0.00010  -2.92701
   D165      -2.92713  -0.00001   0.00069  -0.00015   0.00054  -2.92660
   D166      -0.95159   0.00000   0.00053  -0.00010   0.00043  -0.95117
   D167       1.27249   0.00000   0.00059  -0.00011   0.00048   1.27297
   D168       1.21281  -0.00001   0.00051  -0.00023   0.00028   1.21309
   D169      -3.09484   0.00000   0.00034  -0.00017   0.00017  -3.09467
   D170      -0.87075   0.00000   0.00040  -0.00018   0.00022  -0.87053
   D171       1.23329  -0.00002   0.00190  -0.00060   0.00130   1.23458
   D172      -0.78268  -0.00001   0.00155  -0.00043   0.00112  -0.78156
   D173      -2.84700  -0.00000   0.00088  -0.00023   0.00065  -2.84635
   D174      -3.00509  -0.00001   0.00208  -0.00050   0.00158  -3.00351
   D175       1.26212  -0.00000   0.00173  -0.00033   0.00140   1.26353
   D176      -0.80219   0.00000   0.00106  -0.00013   0.00093  -0.80126
   D177      -0.82463  -0.00001   0.00205  -0.00045   0.00161  -0.82302
   D178      -2.84060  -0.00000   0.00170  -0.00028   0.00143  -2.83917
   D179       1.37827   0.00001   0.00103  -0.00008   0.00096   1.37923
   D180       1.60809   0.00000  -0.00034   0.00019  -0.00015   1.60795
   D181      -2.70800   0.00001  -0.00033   0.00015  -0.00018  -2.70818
   D182      -0.53831   0.00001  -0.00043   0.00024  -0.00019  -0.53850
   D183      -0.40202   0.00000  -0.00036   0.00011  -0.00024  -0.40226
   D184       1.56507   0.00001  -0.00034   0.00007  -0.00027   1.56480
   D185      -2.54843   0.00001  -0.00045   0.00016  -0.00028  -2.54871
   D186      -2.62528  -0.00001  -0.00046   0.00021  -0.00025  -2.62553
   D187      -0.65819  -0.00001  -0.00044   0.00016  -0.00028  -0.65847
   D188       1.51150  -0.00001  -0.00055   0.00026  -0.00029   1.51121
   D189      -0.38835   0.00000   0.00030  -0.00018   0.00012  -0.38823
   D190       1.68392   0.00001   0.00012  -0.00008   0.00004   1.68396
   D191      -2.51003   0.00001   0.00016  -0.00008   0.00008  -2.50995
   D192      -2.39520  -0.00000   0.00048  -0.00027   0.00020  -2.39500
   D193      -0.32293  -0.00000   0.00030  -0.00017   0.00013  -0.32280
   D194       1.76630   0.00001   0.00034  -0.00017   0.00017   1.76647
   D195       2.00601  -0.00001   0.00057  -0.00038   0.00020   2.00621
   D196      -2.20491  -0.00000   0.00040  -0.00027   0.00012  -2.20478
   D197      -0.11567   0.00000   0.00044  -0.00027   0.00017  -0.11551
   D198       2.98976   0.00001  -0.00027   0.00009  -0.00018   2.98958
   D199       0.91037   0.00001  -0.00023   0.00004  -0.00019   0.91018
   D200      -1.24255   0.00000   0.00001  -0.00015  -0.00014  -1.24268
   D201      -1.30726   0.00000  -0.00029   0.00021  -0.00009  -1.30734
   D202       2.89654  -0.00000  -0.00026   0.00016  -0.00010   2.89643
   D203       0.74362  -0.00000  -0.00001  -0.00004  -0.00005   0.74357
   D204       0.62925  -0.00000  -0.00038   0.00028  -0.00010   0.62914
   D205      -1.45015  -0.00001  -0.00034   0.00023  -0.00012  -1.45027
   D206       2.68012  -0.00001  -0.00009   0.00003  -0.00007   2.68006
   D207      -0.96227  -0.00000   0.00013  -0.00006   0.00007  -0.96220
   D208       1.18738   0.00000   0.00023  -0.00013   0.00010   1.18748
   D209      -3.07607   0.00000   0.00013  -0.00009   0.00004  -3.07603
   D210       1.09035  -0.00000   0.00027  -0.00003   0.00024   1.09059
   D211      -3.04318   0.00001   0.00037  -0.00010   0.00027  -3.04291
   D212      -1.02346   0.00000   0.00027  -0.00006   0.00021  -1.02324
   D213      -3.03205  -0.00002   0.00040  -0.00008   0.00032  -3.03172
   D214      -0.88240  -0.00001   0.00051  -0.00016   0.00035  -0.88205
   D215       1.13733  -0.00001   0.00041  -0.00011   0.00029   1.13762
   D216       1.03599  -0.00001  -0.00014  -0.00004  -0.00018   1.03581
   D217      -1.08489  -0.00001  -0.00071   0.00016  -0.00055  -1.08544
   D218      -3.13859  -0.00000  -0.00040   0.00001  -0.00039  -3.13899
   D219      -1.00808  -0.00000  -0.00025  -0.00004  -0.00030  -1.00838
   D220      -3.12896  -0.00001  -0.00082   0.00017  -0.00066  -3.12962
   D221       1.10052   0.00001  -0.00052   0.00001  -0.00051   1.10002
   D222      -3.13256  -0.00002  -0.00008  -0.00013  -0.00021  -3.13278
   D223       1.02974  -0.00002  -0.00065   0.00008  -0.00057   1.02916
   D224      -1.02396  -0.00001  -0.00034  -0.00008  -0.00042  -1.02438
   D225      -1.11572  -0.00001  -0.00084   0.00016  -0.00068  -1.11640
   D226       1.04674  -0.00000  -0.00132   0.00022  -0.00110   1.04564
   D227       3.08964  -0.00000  -0.00104   0.00022  -0.00082   3.08882
   D228       0.92214   0.00000  -0.00092   0.00018  -0.00074   0.92139
   D229       3.08459   0.00001  -0.00140   0.00024  -0.00116   3.08344
   D230      -1.15569   0.00001  -0.00112   0.00024  -0.00088  -1.15657
   D231       3.07370  -0.00000  -0.00112   0.00023  -0.00089   3.07281
   D232      -1.04703   0.00001  -0.00160   0.00029  -0.00131  -1.04834
   D233       0.99588   0.00001  -0.00132   0.00028  -0.00104   0.99484
   D234       2.35692  -0.00000  -0.00266   0.00024  -0.00241   2.35450
   D235      -1.82001  -0.00000  -0.00221   0.00005  -0.00216  -1.82216
   D236       0.24577  -0.00001  -0.00231   0.00013  -0.00219   0.24358
   D237       0.11422   0.00001  -0.00156   0.00023  -0.00133   0.11288
   D238       2.22048   0.00001  -0.00112   0.00004  -0.00108   2.21940
   D239      -1.99693   0.00000  -0.00122   0.00011  -0.00111  -1.99804
   D240      -1.87730  -0.00001  -0.00219   0.00030  -0.00189  -1.87918
   D241       0.22896  -0.00001  -0.00174   0.00011  -0.00163   0.22734
   D242       2.29474  -0.00001  -0.00185   0.00019  -0.00166   2.29308
   D243      -0.45387   0.00000  -0.00031   0.00015  -0.00016  -0.45403
   D244      -2.52798  -0.00000  -0.00035   0.00023  -0.00013  -2.52811
   D245       1.62499  -0.00000  -0.00029   0.00022  -0.00007   1.62492
   D246      -2.59387  -0.00000  -0.00032   0.00013  -0.00018  -2.59405
   D247       1.61520  -0.00000  -0.00036   0.00021  -0.00015   1.61506
   D248      -0.51501  -0.00000  -0.00030   0.00021  -0.00009  -0.51510
   D249       1.62588   0.00001  -0.00033   0.00024  -0.00009   1.62579
   D250      -0.44823   0.00001  -0.00038   0.00032  -0.00006  -0.44829
   D251      -2.57845   0.00001  -0.00031   0.00031   0.00000  -2.57845
   D252      -1.75709  -0.00001  -0.00018   0.00011  -0.00007  -1.75717
   D253       0.33080  -0.00000  -0.00013   0.00015   0.00002   0.33082
   D254       2.44695   0.00000  -0.00025   0.00023  -0.00002   2.44693
   D255       2.55908  -0.00000  -0.00017   0.00016  -0.00001   2.55907
   D256      -1.63621   0.00000  -0.00011   0.00019   0.00008  -1.63613
   D257       0.47993   0.00001  -0.00023   0.00028   0.00004   0.47998
   D258       0.39628  -0.00000  -0.00017   0.00023   0.00006   0.39634
   D259       2.48417   0.00000  -0.00012   0.00027   0.00015   2.48432
   D260      -1.68287   0.00001  -0.00024   0.00035   0.00011  -1.68275
         Item               Value     Threshold  Converged?
 Maximum Force            0.000145     0.000450     YES
 RMS     Force            0.000016     0.000300     YES
 Maximum Displacement     0.052972     0.001800     NO 
 RMS     Displacement     0.004026     0.001200     NO 
 Predicted change in Energy=-5.582281D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C25H39NO9
 Framework group  C1[X(C25H39NO9)]
 Deg. of freedom   216
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -0.333947   -2.499149    1.479624
      2          1           0       -0.974040   -3.087830    1.039282
      3          8           0        5.273156   -1.114634   -0.818513
      4          1           0        5.371929   -0.921422    0.131539
      5          8           0        2.180168    0.654872    1.610410
      6          8           0        0.787026    3.389268   -0.176635
      7          8           0       -1.762600   -2.585947   -0.729327
      8          1           0       -0.992635   -2.758102   -1.301719
      9          8           0        0.886174   -2.523680   -1.208965
     10          8           0       -4.647338    0.306043    1.198346
     11          8           0       -3.871663   -0.498835   -1.900641
     12          8           0        4.188852   -0.217431    1.557797
     13          7           0       -0.066415   -0.187945    1.518242
     14          6           0       -2.806062   -1.056936    0.694577
     15          1           0       -3.616682   -1.579111    0.172878
     16          1           0       -2.691218   -1.537874    1.676613
     17          6           0        0.784202    1.010029   -0.415573
     18          6           0       -0.435246   -0.233266    2.928792
     19          1           0       -1.344800   -0.838788    3.030852
     20          1           0       -0.710729    0.796661    3.218937
     21          6           0       -2.808502    0.366261   -1.649080
     22          1           0       -2.675133    1.029641   -2.530962
     23          6           0        3.183785    0.092484    0.952148
     24          6           0        2.961614    2.455761   -0.665544
     25          1           0        3.197281    2.614114    0.399452
     26          1           0        3.329364    3.344062   -1.205207
     27          6           0       -0.244791   -1.359174    0.665383
     28          6           0       -1.559788   -1.284239   -0.175611
     29          6           0       -0.650885    1.053782   -1.015342
     30          1           0       -0.490344    1.463587   -2.025255
     31          6           0        0.782328    0.848993    1.104629
     32          1           0        0.515512    1.780707    1.616995
     33          6           0        3.059855   -0.068562   -0.562626
     34          6           0        1.028051   -1.522752   -0.219140
     35          1           0        1.768724   -1.874552    0.519830
     36          6           0       -1.687678    1.984540   -0.319513
     37          1           0       -1.426410    2.210615    0.722670
     38          1           0       -1.740356    2.950603   -0.842441
     39          6           0        3.638460    1.207899   -1.201491
     40          1           0        4.723426    1.237573   -1.024591
     41          1           0        3.491224    1.131094   -2.294615
     42          6           0       -3.027435    1.237616   -0.408399
     43          1           0       -3.875305    1.925150   -0.547062
     44          6           0        1.563055   -0.233610   -0.900388
     45          1           0        1.451388   -0.354171   -1.989983
     46          6           0       -3.279499    0.383398    0.859306
     47          1           0       -2.743737    0.860371    1.703134
     48          6           0        3.899589   -1.276666   -1.033636
     49          1           0        3.543950   -2.201033   -0.543269
     50          1           0        3.746525   -1.399605   -2.119126
     51          6           0        1.453109    2.349742   -0.849683
     52          1           0        1.260677    2.433379   -1.938423
     53          6           0       -1.430089   -0.250585   -1.310904
     54          1           0       -0.978363   -0.760937   -2.175511
     55          6           0       -3.741495   -1.255203   -3.071304
     56          1           0       -4.696914   -1.778201   -3.232899
     57          1           0       -2.936081   -2.007872   -2.983897
     58          1           0       -3.536518   -0.608403   -3.949387
     59          6           0        1.263996   -3.839084   -0.859760
     60          1           0        1.300633   -4.415840   -1.795958
     61          1           0        0.546387   -4.312688   -0.168702
     62          1           0        2.263816   -3.854420   -0.390265
     63          6           0       -5.143236    1.423981    1.872849
     64          1           0       -6.203326    1.230326    2.100405
     65          1           0       -5.081935    2.350551    1.266433
     66          1           0       -4.600184    1.600068    2.824754
     67          6           0        0.717241    4.607321   -0.860672
     68          1           0        0.195947    4.494281   -1.833020
     69          1           0        1.717330    5.044963   -1.046630
     70          1           0        0.143201    5.303886   -0.230612
     71          6           0        0.633333   -0.768082    3.881647
     72          1           0        0.919344   -1.792998    3.596503
     73          1           0        0.235220   -0.790676    4.911488
     74          1           0        1.535663   -0.137417    3.869307
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.1879122           0.1082641           0.0972905
 Standard basis: def2SVPP (5D, 7F)
 There are   603 symmetry adapted cartesian basis functions of A   symmetry.
 There are   568 symmetry adapted basis functions of A   symmetry.
   568 basis functions,  1031 primitive gaussians,   603 cartesian basis functions
   134 alpha electrons      134 beta electrons
       nuclear repulsion energy      4768.7744873215 Hartrees.
 NAtoms=   74 NActive=   74 NUniq=   74 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Nuclear repulsion after empirical dispersion term =     4768.6775983735 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : C-PCM.
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : On-the-fly selection.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   74.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Chloroform, Eps=   4.711300 Eps(inf)=   2.090627
 ------------------------------------------------------------------------------
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   41616 NPrTT=  166748 LenC2=   38213 LenP2D=  100308.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   568 RedAO= T EigKep=  3.06D-04  NBF=   568
 NBsUse=   568 1.00D-06 EigRej= -1.00D+00 NBFU=   568
 Initial guess from the checkpoint file:  "checkpoint.chk"
 B after Tr=    -0.000000   -0.000000    0.000000
         Rot=    1.000000    0.000284   -0.000057   -0.000000 Ang=   0.03 deg.
 ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor= 4639 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor= 4639 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Inv3:  Mode=1 IEnd=    42570867.
 Iteration    1 A*A^-1 deviation from unit magnitude is 1.15D-14 for   3766.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.89D-15 for   3750    930.
 Iteration    1 A^-1*A deviation from unit magnitude is 1.15D-14 for   3766.
 Iteration    1 A^-1*A deviation from orthogonality  is 4.11D-15 for   3755    939.
 Error on total polarization charges =  0.00896
 SCF Done:  E(RwB97XD) =  -1706.07877002     A.U. after    8 cycles
            NFock=  8  Conv=0.51D-08     -V/T= 2.0094
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   41616 NPrTT=  166748 LenC2=   38213 LenP2D=  100308.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8          -0.000038296   -0.000020897    0.000056859
      2        1           0.000007931    0.000002075   -0.000055343
      3        8           0.000014310   -0.000040489   -0.000059790
      4        1          -0.000009741    0.000034806    0.000052500
      5        8          -0.000018561    0.000018976   -0.000034631
      6        8           0.000018599    0.000013746   -0.000008259
      7        8           0.000077161    0.000044472    0.000001305
      8        1          -0.000062906   -0.000054884   -0.000011223
      9        8           0.000032850    0.000021067    0.000027801
     10        8           0.000012935   -0.000004458    0.000004232
     11        8          -0.000029042    0.000025181    0.000011011
     12        8           0.000007750    0.000005632   -0.000015200
     13        7          -0.000013646    0.000026622   -0.000009058
     14        6           0.000003935   -0.000027302   -0.000025738
     15        1           0.000012596    0.000010267   -0.000001156
     16        1           0.000010889   -0.000023067   -0.000017209
     17        6          -0.000008897   -0.000007240   -0.000000633
     18        6          -0.000007604   -0.000002831    0.000007421
     19        1          -0.000004096   -0.000009293    0.000005562
     20        1           0.000002462    0.000005840   -0.000001390
     21        6           0.000026709    0.000005336   -0.000028355
     22        1          -0.000001846   -0.000004077    0.000007097
     23        6           0.000022281   -0.000010996    0.000034794
     24        6          -0.000015662   -0.000014153   -0.000001271
     25        1           0.000001045    0.000003027   -0.000000385
     26        1           0.000000026    0.000007009    0.000003636
     27        6          -0.000009085   -0.000001437   -0.000016198
     28        6           0.000000304    0.000008255    0.000007179
     29        6          -0.000015168   -0.000005644    0.000024213
     30        1           0.000001415   -0.000013109    0.000010294
     31        6           0.000006991    0.000001417    0.000027781
     32        1          -0.000007864   -0.000003967    0.000003519
     33        6           0.000002927    0.000014342   -0.000012537
     34        6           0.000005238   -0.000019922   -0.000028360
     35        1          -0.000014354   -0.000011785   -0.000000155
     36        6           0.000003632   -0.000039781   -0.000002451
     37        1           0.000007796    0.000010549    0.000001593
     38        1          -0.000008610    0.000015718    0.000002297
     39        6          -0.000003885   -0.000002666    0.000005552
     40        1           0.000003905    0.000006053   -0.000001809
     41        1          -0.000001185    0.000000695    0.000001375
     42        6           0.000000747    0.000027037    0.000007538
     43        1          -0.000000646   -0.000005542    0.000006640
     44        6          -0.000014577    0.000006190   -0.000004340
     45        1           0.000002794   -0.000003071    0.000009358
     46        6           0.000014666    0.000007738   -0.000011040
     47        1           0.000006751    0.000000101    0.000024720
     48        6          -0.000008444    0.000016780   -0.000000963
     49        1           0.000010150    0.000007931   -0.000013583
     50        1          -0.000001905   -0.000004781    0.000001063
     51        6           0.000010715    0.000009711    0.000008314
     52        1          -0.000002758   -0.000009189   -0.000004464
     53        6          -0.000023199    0.000015732   -0.000004464
     54        1           0.000009235   -0.000009606   -0.000006797
     55        6           0.000000649   -0.000004577    0.000019469
     56        1           0.000007074   -0.000007459    0.000005685
     57        1          -0.000001613   -0.000002591   -0.000003264
     58        1          -0.000009931    0.000007128   -0.000001557
     59        6          -0.000022138   -0.000010383    0.000002933
     60        1          -0.000003138    0.000001783    0.000005474
     61        1           0.000026807    0.000009975    0.000014324
     62        1           0.000002801   -0.000012619   -0.000003708
     63        6          -0.000007351   -0.000008340    0.000003236
     64        1          -0.000006750   -0.000003671    0.000000362
     65        1          -0.000000914    0.000010356    0.000001053
     66        1           0.000006341   -0.000000214   -0.000003830
     67        6          -0.000008583   -0.000005182    0.000004547
     68        1           0.000004246    0.000004499    0.000004756
     69        1           0.000008033    0.000005203   -0.000002847
     70        1          -0.000012254    0.000003223    0.000001085
     71        6          -0.000005487   -0.000007067   -0.000009909
     72        1           0.000001261    0.000002366   -0.000009315
     73        1           0.000001031   -0.000007277    0.000000966
     74        1           0.000003146    0.000002725   -0.000006309
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000077161 RMS     0.000016788

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000094096 RMS     0.000012268
 Search for a local minimum.
 Step number  25 out of a maximum of  444
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    6    7    8    9   10
                                                     11   12   13   14   15
                                                     16   17   18   19   20
                                                     21   22   23   24   25
 DE= -2.71D-07 DEPred=-5.58D-07 R= 4.85D-01
 Trust test= 4.85D-01 RLast= 3.99D-02 DXMaxT set to 5.55D-01
 ITU=  0  1  0  0 -1  0  0  0  0  1  1  1  1  0  1  0  1  1  0  1
 ITU=  1  0  0  1  0
     Eigenvalues ---    0.00012   0.00289   0.00366   0.00450   0.00597
     Eigenvalues ---    0.00644   0.00677   0.00708   0.00813   0.00913
     Eigenvalues ---    0.00969   0.01203   0.01256   0.01298   0.01329
     Eigenvalues ---    0.01371   0.01402   0.01418   0.01451   0.01505
     Eigenvalues ---    0.01613   0.01672   0.02011   0.02133   0.02327
     Eigenvalues ---    0.02434   0.02453   0.02726   0.03071   0.03178
     Eigenvalues ---    0.03268   0.03351   0.03765   0.03802   0.03995
     Eigenvalues ---    0.04101   0.04121   0.04159   0.04357   0.04459
     Eigenvalues ---    0.04530   0.04627   0.04702   0.04739   0.04786
     Eigenvalues ---    0.04853   0.04909   0.05005   0.05103   0.05298
     Eigenvalues ---    0.05339   0.05380   0.05417   0.05429   0.05540
     Eigenvalues ---    0.05587   0.05596   0.05709   0.05801   0.05807
     Eigenvalues ---    0.05897   0.05950   0.06124   0.06463   0.06593
     Eigenvalues ---    0.06913   0.07083   0.07139   0.07158   0.07316
     Eigenvalues ---    0.07519   0.07618   0.07864   0.07910   0.08019
     Eigenvalues ---    0.08130   0.08402   0.08657   0.08878   0.09014
     Eigenvalues ---    0.09243   0.09757   0.09917   0.09935   0.09986
     Eigenvalues ---    0.10002   0.10162   0.10246   0.10369   0.10435
     Eigenvalues ---    0.10450   0.10493   0.10498   0.10724   0.10862
     Eigenvalues ---    0.11139   0.11526   0.11885   0.11933   0.12410
     Eigenvalues ---    0.13133   0.13239   0.14241   0.14446   0.14912
     Eigenvalues ---    0.15165   0.15657   0.15911   0.15976   0.15995
     Eigenvalues ---    0.15997   0.15999   0.16000   0.16001   0.16008
     Eigenvalues ---    0.16014   0.16018   0.16072   0.16079   0.16184
     Eigenvalues ---    0.16366   0.16582   0.16721   0.17289   0.17794
     Eigenvalues ---    0.18171   0.19122   0.19213   0.19875   0.21498
     Eigenvalues ---    0.22159   0.22531   0.22986   0.23973   0.24263
     Eigenvalues ---    0.24404   0.24898   0.25078   0.25122   0.25461
     Eigenvalues ---    0.25674   0.25812   0.25897   0.26015   0.26415
     Eigenvalues ---    0.26472   0.26724   0.27228   0.27849   0.27920
     Eigenvalues ---    0.28165   0.28433   0.28830   0.29117   0.29778
     Eigenvalues ---    0.29947   0.30234   0.31078   0.32457   0.33668
     Eigenvalues ---    0.34354   0.35037   0.37931   0.38658   0.39563
     Eigenvalues ---    0.40226   0.40443   0.41055   0.41669   0.42049
     Eigenvalues ---    0.42294   0.42563   0.42749   0.44221   0.45963
     Eigenvalues ---    0.47114   0.51037   0.51306   0.51347   0.51379
     Eigenvalues ---    0.51386   0.51388   0.51405   0.51460   0.51683
     Eigenvalues ---    0.53139   0.53302   0.53345   0.53376   0.53377
     Eigenvalues ---    0.53387   0.53388   0.53420   0.53425   0.53546
     Eigenvalues ---    0.53634   0.53834   0.54241   0.54983   0.55417
     Eigenvalues ---    0.55432   0.55450   0.55458   0.55478   0.55489
     Eigenvalues ---    0.55502   0.55511   0.55546   0.55595   0.55651
     Eigenvalues ---    0.55786   0.55998   0.68681   0.96982   1.00640
     Eigenvalues ---    1.00987
 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:    25   24   23   22   21   20   19   18   17   16
 RFO step:  Lambda=-1.84077356D-06.
 DIIS inversion failure, remove point  10.
 DIIS inversion failure, remove point   9.
 DIIS inversion failure, remove point   8.
 DIIS inversion failure, remove point   7.
 DIIS inversion failure, remove point   6.
 RFO-DIIS uses    5 points instead of   10
 DidBck=F Rises=F RFO-DIIS coefs:    1.49801    0.04207   -0.23592   -0.49883    0.19466
                  RFO-DIIS coefs:    0.00000    0.00000    0.00000    0.00000    0.00000
 Iteration  1 RMS(Cart)=  0.00545499 RMS(Int)=  0.00008518
 Iteration  2 RMS(Cart)=  0.00008873 RMS(Int)=  0.00000023
 Iteration  3 RMS(Cart)=  0.00000002 RMS(Int)=  0.00000023
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.84204   0.00005   0.00017   0.00003   0.00020   1.84223
    R2        2.65268  -0.00000   0.00003   0.00000   0.00003   2.65271
    R3        1.84157   0.00006   0.00007   0.00002   0.00010   1.84167
    R4        2.64509  -0.00000  -0.00006   0.00000  -0.00005   2.64504
    R5        2.50475  -0.00002  -0.00008  -0.00003  -0.00011   2.50464
    R6        2.83298  -0.00001   0.00001  -0.00003  -0.00002   2.83296
    R7        2.65725   0.00001  -0.00004   0.00003  -0.00000   2.65725
    R8        2.64321  -0.00000  -0.00004   0.00003  -0.00001   2.64319
    R9        1.84199   0.00008   0.00025   0.00001   0.00027   1.84225
   R10        2.70051   0.00000  -0.00008   0.00001  -0.00007   2.70044
   R11        2.67364  -0.00006   0.00071  -0.00016   0.00055   2.67419
   R12        2.66912  -0.00001   0.00009   0.00002   0.00011   2.66923
   R13        2.66707  -0.00000  -0.00006   0.00004  -0.00001   2.66706
   R14        2.63930  -0.00001  -0.00003   0.00001  -0.00001   2.63929
   R15        2.63343  -0.00002  -0.00002   0.00000  -0.00001   2.63342
   R16        2.64527  -0.00001  -0.00002   0.00001  -0.00001   2.64526
   R17        2.29352  -0.00001   0.00003  -0.00002   0.00000   2.29353
   R18        2.75650  -0.00002   0.00005  -0.00001   0.00004   2.75654
   R19        2.75859  -0.00000   0.00006  -0.00005   0.00001   2.75859
   R20        2.65012  -0.00000  -0.00010   0.00004  -0.00006   2.65006
   R21        2.07176   0.00001  -0.00003   0.00003  -0.00000   2.07176
   R22        2.07774  -0.00003   0.00001  -0.00004  -0.00003   2.07771
   R23        2.90434   0.00000   0.00003  -0.00000   0.00003   2.90437
   R24        2.88197   0.00002  -0.00002   0.00004   0.00001   2.88198
   R25        2.94040  -0.00001   0.00009   0.00004   0.00014   2.94053
   R26        2.88884   0.00001  -0.00004   0.00005   0.00001   2.88885
   R27        2.92040  -0.00001   0.00012  -0.00002   0.00010   2.92051
   R28        2.94623  -0.00002   0.00011  -0.00001   0.00010   2.94633
   R29        2.07385  -0.00001  -0.00007   0.00003  -0.00004   2.07381
   R30        2.08798   0.00000  -0.00003   0.00002  -0.00001   2.08796
   R31        2.88814  -0.00001  -0.00002   0.00001  -0.00001   2.88813
   R32        2.10055   0.00000  -0.00002   0.00002   0.00000   2.10055
   R33        2.89473  -0.00001   0.00002   0.00000   0.00002   2.89475
   R34        2.92443  -0.00001  -0.00002   0.00002   0.00000   2.92443
   R35        2.88815  -0.00000  -0.00012   0.00003  -0.00008   2.88807
   R36        2.08285  -0.00000  -0.00003   0.00002  -0.00002   2.08283
   R37        2.08346  -0.00000  -0.00005   0.00004  -0.00002   2.08345
   R38        2.86748   0.00001  -0.00011   0.00002  -0.00009   2.86739
   R39        2.87880   0.00002  -0.00010   0.00004  -0.00006   2.87874
   R40        2.95312   0.00003   0.00019   0.00001   0.00021   2.95332
   R41        2.94535  -0.00003   0.00043   0.00002   0.00044   2.94579
   R42        2.91174  -0.00002  -0.00003  -0.00004  -0.00007   2.91167
   R43        2.08182   0.00001  -0.00003   0.00004   0.00000   2.08183
   R44        2.94302   0.00002   0.00003   0.00003   0.00006   2.94308
   R45        2.92504   0.00002  -0.00001   0.00009   0.00007   2.92511
   R46        2.07164  -0.00000   0.00002  -0.00001   0.00002   2.07166
   R47        2.91060   0.00001   0.00004   0.00001   0.00005   2.91065
   R48        2.91639  -0.00004   0.00014  -0.00006   0.00008   2.91647
   R49        2.91932   0.00000  -0.00007   0.00006  -0.00001   2.91931
   R50        2.08593   0.00001  -0.00017   0.00004  -0.00013   2.08580
   R51        2.93499  -0.00003   0.00026  -0.00005   0.00021   2.93520
   R52        2.07484   0.00000  -0.00007   0.00004  -0.00003   2.07481
   R53        2.07828  -0.00002   0.00000  -0.00002  -0.00002   2.07825
   R54        2.90351   0.00002  -0.00016   0.00007  -0.00009   2.90342
   R55        2.07812  -0.00001  -0.00003  -0.00000  -0.00003   2.07809
   R56        2.08941  -0.00000  -0.00002   0.00002  -0.00000   2.08940
   R57        2.07940   0.00000  -0.00000   0.00001   0.00000   2.07940
   R58        2.92773  -0.00002  -0.00001  -0.00003  -0.00004   2.92770
   R59        2.08232  -0.00000  -0.00002   0.00001  -0.00001   2.08231
   R60        2.09290   0.00002  -0.00005   0.00007   0.00002   2.09292
   R61        2.08846   0.00001  -0.00008   0.00002  -0.00006   2.08840
   R62        2.08456   0.00000  -0.00001   0.00001   0.00000   2.08456
   R63        2.09528   0.00001  -0.00004   0.00002  -0.00002   2.09526
   R64        2.08047   0.00001  -0.00002   0.00000  -0.00002   2.08045
   R65        2.08082  -0.00000  -0.00002   0.00001  -0.00001   2.08081
   R66        2.08970   0.00000  -0.00006   0.00004  -0.00002   2.08968
   R67        2.09700  -0.00001  -0.00006   0.00003  -0.00003   2.09697
   R68        2.07909  -0.00001  -0.00012   0.00002  -0.00011   2.07898
   R69        2.08455   0.00001  -0.00040   0.00007  -0.00033   2.08422
   R70        2.08753  -0.00000  -0.00003   0.00002  -0.00001   2.08752
   R71        2.08134  -0.00001  -0.00002   0.00001  -0.00001   2.08133
   R72        2.09583  -0.00001  -0.00008   0.00004  -0.00004   2.09579
   R73        2.09754  -0.00001  -0.00007   0.00004  -0.00003   2.09751
   R74        2.09580   0.00000  -0.00005   0.00003  -0.00001   2.09578
   R75        2.09264  -0.00001  -0.00008   0.00004  -0.00003   2.09261
   R76        2.08016  -0.00001  -0.00002   0.00001  -0.00001   2.08015
   R77        2.08176   0.00000   0.00001  -0.00000   0.00001   2.08176
   R78        2.08691  -0.00001  -0.00001   0.00001  -0.00001   2.08690
   R79        2.08049  -0.00001  -0.00002  -0.00000  -0.00002   2.08047
    A1        1.84431  -0.00000  -0.00031   0.00003  -0.00028   1.84403
    A2        1.84652   0.00000  -0.00015  -0.00003  -0.00018   1.84634
    A3        2.20608  -0.00001  -0.00011   0.00001  -0.00010   2.20598
    A4        2.01898   0.00001   0.00005  -0.00005   0.00000   2.01899
    A5        1.85074  -0.00001  -0.00039  -0.00010  -0.00048   1.85026
    A6        2.04774  -0.00009  -0.00075  -0.00021  -0.00097   2.04677
    A7        2.00012   0.00000   0.00007  -0.00004   0.00003   2.00015
    A8        1.99924  -0.00002   0.00004  -0.00005  -0.00001   1.99923
    A9        2.10498   0.00002  -0.00004   0.00006   0.00002   2.10500
   A10        2.05015  -0.00002  -0.00009  -0.00002  -0.00011   2.05005
   A11        2.08851  -0.00001   0.00025  -0.00007   0.00018   2.08869
   A12        1.86912  -0.00000  -0.00004  -0.00005  -0.00008   1.86903
   A13        1.83351   0.00001  -0.00016   0.00011  -0.00005   1.83346
   A14        1.84595  -0.00001   0.00003  -0.00008  -0.00005   1.84590
   A15        1.93512  -0.00001   0.00011  -0.00012  -0.00001   1.93511
   A16        1.92737  -0.00000  -0.00003   0.00003   0.00001   1.92737
   A17        2.04044   0.00001   0.00005   0.00010   0.00016   2.04059
   A18        1.96616   0.00001   0.00010   0.00005   0.00014   1.96630
   A19        1.94607  -0.00001   0.00012  -0.00011   0.00002   1.94608
   A20        1.83818  -0.00000  -0.00014   0.00006  -0.00008   1.83810
   A21        1.80063  -0.00000  -0.00001   0.00003   0.00003   1.80065
   A22        1.94758  -0.00000  -0.00007   0.00002  -0.00005   1.94753
   A23        1.96918   0.00001   0.00001  -0.00006  -0.00005   1.96913
   A24        1.89298   0.00001   0.00004  -0.00002   0.00002   1.89300
   A25        1.86295   0.00001  -0.00004   0.00003  -0.00001   1.86294
   A26        2.02302  -0.00003   0.00007  -0.00002   0.00005   2.02307
   A27        1.85798  -0.00001   0.00002  -0.00005  -0.00003   1.85795
   A28        1.90542   0.00001  -0.00008   0.00002  -0.00006   1.90537
   A29        1.91430   0.00001  -0.00001   0.00004   0.00002   1.91432
   A30        1.89526   0.00002  -0.00002   0.00008   0.00006   1.89532
   A31        1.97175  -0.00000  -0.00000  -0.00004  -0.00004   1.97171
   A32        2.06183  -0.00002  -0.00002  -0.00009  -0.00011   2.06172
   A33        1.89679  -0.00001  -0.00004   0.00004  -0.00001   1.89678
   A34        1.88009  -0.00001   0.00006  -0.00002   0.00004   1.88013
   A35        1.74878   0.00002   0.00003   0.00003   0.00006   1.74884
   A36        2.08008  -0.00000   0.00007  -0.00005   0.00002   2.08010
   A37        2.06637   0.00001  -0.00009   0.00005  -0.00004   2.06633
   A38        2.13510  -0.00001   0.00001   0.00001   0.00002   2.13513
   A39        1.86073  -0.00000  -0.00003   0.00001  -0.00001   1.86071
   A40        1.94341   0.00000   0.00000  -0.00000  -0.00000   1.94341
   A41        1.91614  -0.00000   0.00006  -0.00006   0.00000   1.91614
   A42        1.91868   0.00001  -0.00010   0.00012   0.00002   1.91870
   A43        1.90413   0.00000   0.00006  -0.00006   0.00000   1.90414
   A44        1.91960  -0.00000   0.00001  -0.00002  -0.00001   1.91959
   A45        1.89700  -0.00001  -0.00018  -0.00000  -0.00018   1.89681
   A46        1.87303   0.00003  -0.00040   0.00008  -0.00032   1.87271
   A47        1.87111  -0.00001   0.00048  -0.00006   0.00042   1.87153
   A48        1.95926   0.00001  -0.00014   0.00005  -0.00008   1.95917
   A49        1.89228   0.00000   0.00037   0.00002   0.00039   1.89267
   A50        1.96797  -0.00002  -0.00012  -0.00010  -0.00022   1.96775
   A51        1.81215  -0.00000  -0.00010  -0.00003  -0.00013   1.81202
   A52        1.85904   0.00000  -0.00012   0.00004  -0.00007   1.85896
   A53        1.91508  -0.00000   0.00020  -0.00004   0.00016   1.91524
   A54        1.96572   0.00003   0.00006   0.00013   0.00020   1.96592
   A55        1.96732  -0.00001   0.00004  -0.00003   0.00001   1.96733
   A56        1.93677  -0.00001  -0.00009  -0.00007  -0.00016   1.93661
   A57        1.80227  -0.00001  -0.00005  -0.00003  -0.00008   1.80219
   A58        2.04720   0.00003  -0.00019   0.00016  -0.00003   2.04717
   A59        2.11087  -0.00002   0.00028  -0.00010   0.00018   2.11105
   A60        1.85906  -0.00001  -0.00004  -0.00003  -0.00007   1.85899
   A61        1.78420   0.00001  -0.00005   0.00004  -0.00001   1.78418
   A62        1.82741  -0.00001   0.00003  -0.00005  -0.00002   1.82739
   A63        1.94880  -0.00002  -0.00005  -0.00012  -0.00017   1.94863
   A64        1.92623   0.00000   0.00005   0.00003   0.00008   1.92631
   A65        1.75108   0.00000  -0.00003  -0.00000  -0.00003   1.75105
   A66        1.95188   0.00000   0.00003   0.00005   0.00008   1.95196
   A67        1.92120   0.00001  -0.00011   0.00013   0.00003   1.92123
   A68        1.95578   0.00000   0.00009  -0.00009   0.00001   1.95578
   A69        1.86849  -0.00000   0.00013  -0.00006   0.00007   1.86856
   A70        1.88266   0.00000   0.00023  -0.00002   0.00021   1.88287
   A71        1.91826   0.00000  -0.00031   0.00012  -0.00020   1.91806
   A72        1.94142  -0.00000  -0.00024   0.00003  -0.00021   1.94121
   A73        1.89382   0.00001  -0.00025   0.00007  -0.00018   1.89365
   A74        1.95718  -0.00001   0.00043  -0.00014   0.00029   1.95746
   A75        1.97076  -0.00004  -0.00088  -0.00017  -0.00105   1.96971
   A76        1.88617  -0.00000   0.00039  -0.00005   0.00034   1.88651
   A77        1.89113   0.00003  -0.00002   0.00019   0.00017   1.89130
   A78        1.77369   0.00001   0.00044   0.00010   0.00054   1.77423
   A79        2.02988   0.00001  -0.00026   0.00009  -0.00017   2.02970
   A80        1.90397  -0.00002   0.00048  -0.00020   0.00029   1.90426
   A81        1.97006   0.00001  -0.00005   0.00009   0.00003   1.97009
   A82        1.92242  -0.00000  -0.00003   0.00006   0.00004   1.92246
   A83        1.83808   0.00000   0.00003   0.00004   0.00008   1.83816
   A84        1.85653  -0.00000  -0.00009   0.00002  -0.00008   1.85645
   A85        1.94175  -0.00001   0.00012  -0.00015  -0.00002   1.94172
   A86        1.93665   0.00000   0.00002  -0.00006  -0.00004   1.93661
   A87        1.94708  -0.00000   0.00010  -0.00004   0.00006   1.94714
   A88        1.94022   0.00000   0.00002  -0.00002  -0.00000   1.94021
   A89        1.92508  -0.00000  -0.00000   0.00003   0.00003   1.92511
   A90        1.90315  -0.00000   0.00000  -0.00004  -0.00003   1.90312
   A91        1.87810   0.00000  -0.00006   0.00003  -0.00003   1.87807
   A92        1.86742   0.00000  -0.00007   0.00004  -0.00003   1.86739
   A93        1.77089  -0.00000  -0.00006   0.00004  -0.00002   1.77087
   A94        1.94280   0.00001   0.00002   0.00000   0.00002   1.94282
   A95        1.95234  -0.00001   0.00009  -0.00005   0.00004   1.95237
   A96        1.95565   0.00000   0.00005  -0.00006  -0.00002   1.95564
   A97        1.94181   0.00001  -0.00007   0.00001  -0.00006   1.94175
   A98        1.89890  -0.00001  -0.00003   0.00006   0.00003   1.89893
   A99        1.91142   0.00001  -0.00013   0.00004  -0.00009   1.91133
   A100       1.93557   0.00000   0.00016  -0.00006   0.00010   1.93567
   A101       1.92536  -0.00001  -0.00014  -0.00005  -0.00018   1.92517
   A102       1.90378  -0.00002   0.00078  -0.00011   0.00067   1.90445
   A103       1.90329   0.00000  -0.00016   0.00001  -0.00015   1.90314
   A104       1.88389   0.00001  -0.00052   0.00017  -0.00035   1.88354
   A105       1.84944   0.00001  -0.00000   0.00003   0.00002   1.84946
   A106       1.96542  -0.00000   0.00007  -0.00006   0.00001   1.96543
   A107       1.88537  -0.00000   0.00002  -0.00003  -0.00001   1.88537
   A108       1.96258  -0.00001   0.00003  -0.00009  -0.00005   1.96253
   A109       1.91651   0.00001  -0.00008   0.00014   0.00005   1.91656
   A110       1.88312   0.00000  -0.00004   0.00001  -0.00002   1.88310
   A111       1.97799   0.00000  -0.00001   0.00012   0.00011   1.97810
   A112       1.92241   0.00001  -0.00035   0.00008  -0.00027   1.92214
   A113       1.87581  -0.00001   0.00006  -0.00012  -0.00006   1.87574
   A114       1.92185  -0.00001  -0.00026   0.00003  -0.00023   1.92162
   A115       1.88784   0.00000   0.00030  -0.00008   0.00022   1.88806
   A116       1.87418  -0.00000   0.00031  -0.00006   0.00025   1.87444
   A117       1.87417  -0.00001  -0.00001   0.00011   0.00010   1.87427
   A118       1.93880   0.00002   0.00000  -0.00014  -0.00013   1.93867
   A119       1.90924  -0.00000  -0.00002   0.00006   0.00004   1.90928
   A120       2.03867  -0.00001   0.00006  -0.00004   0.00001   2.03869
   A121       1.83772   0.00001  -0.00008   0.00006  -0.00002   1.83771
   A122       1.86011  -0.00000   0.00004  -0.00004   0.00000   1.86011
   A123       1.93203  -0.00001  -0.00002  -0.00011  -0.00013   1.93190
   A124       1.72564   0.00000   0.00006   0.00007   0.00013   1.72577
   A125       1.95911  -0.00000   0.00016  -0.00015   0.00001   1.95912
   A126       2.05668   0.00001  -0.00010   0.00006  -0.00004   2.05664
   A127       1.87780  -0.00000  -0.00015   0.00015  -0.00001   1.87779
   A128       1.91139  -0.00000   0.00009  -0.00004   0.00005   1.91144
   A129       1.87411  -0.00000   0.00005  -0.00005  -0.00000   1.87411
   A130       1.94916   0.00000  -0.00002   0.00004   0.00002   1.94918
   A131       1.94334   0.00001   0.00000   0.00002   0.00003   1.94337
   A132       1.89682   0.00000   0.00001  -0.00001  -0.00000   1.89682
   A133       1.89757  -0.00000  -0.00005   0.00002  -0.00003   1.89754
   A134       1.90153  -0.00001   0.00001  -0.00002  -0.00001   1.90152
   A135       1.86162   0.00002  -0.00068   0.00017  -0.00051   1.86111
   A136       1.96136  -0.00004   0.00028  -0.00031  -0.00003   1.96133
   A137       1.93918  -0.00000  -0.00008   0.00000  -0.00008   1.93910
   A138       1.90675   0.00002   0.00064   0.00009   0.00073   1.90748
   A139       1.90100  -0.00000  -0.00055  -0.00001  -0.00056   1.90044
   A140       1.89292   0.00002   0.00037   0.00007   0.00044   1.89335
   A141       1.87631  -0.00001   0.00005  -0.00006  -0.00001   1.87630
   A142       1.96605   0.00001   0.00001   0.00002   0.00003   1.96608
   A143       1.94705   0.00001   0.00000   0.00002   0.00003   1.94707
   A144       1.88921  -0.00000  -0.00004   0.00001  -0.00002   1.88919
   A145       1.89822  -0.00000  -0.00001  -0.00001  -0.00002   1.89820
   A146       1.88529  -0.00000  -0.00002   0.00001  -0.00001   1.88528
   A147       1.94277   0.00000  -0.00000   0.00003   0.00003   1.94280
   A148       1.96191   0.00001   0.00005  -0.00002   0.00003   1.96195
   A149       1.87251  -0.00001   0.00006  -0.00007  -0.00001   1.87250
   A150       1.89394  -0.00000  -0.00002   0.00001  -0.00001   1.89393
   A151       1.89780   0.00000  -0.00004   0.00002  -0.00002   1.89778
   A152       1.89336  -0.00000  -0.00005   0.00003  -0.00002   1.89334
   A153       1.92380  -0.00001  -0.00003   0.00003  -0.00000   1.92380
   A154       1.91400  -0.00000   0.00000  -0.00003  -0.00003   1.91397
   A155       1.94507  -0.00000   0.00010  -0.00008   0.00001   1.94508
   A156       1.89224   0.00000  -0.00008   0.00006  -0.00002   1.89223
   A157       1.89364   0.00001   0.00001   0.00004   0.00005   1.89368
   A158       1.89403   0.00000  -0.00001  -0.00001  -0.00002   1.89401
    D1        2.52131   0.00002  -0.00063   0.00038  -0.00025   2.52106
    D2        0.39861  -0.00001  -0.00012   0.00027   0.00014   0.39876
    D3       -1.71988   0.00001  -0.00002   0.00037   0.00035  -1.71953
    D4        0.96238  -0.00000   0.00097   0.00001   0.00097   0.96336
    D5       -1.19935  -0.00000   0.00158  -0.00018   0.00140  -1.19795
    D6        3.04726  -0.00000   0.00137  -0.00009   0.00128   3.04853
    D7       -2.91165   0.00001   0.00049   0.00001   0.00050  -2.91115
    D8        0.28989  -0.00001   0.00061  -0.00020   0.00041   0.29030
    D9        1.66719  -0.00000  -0.00061   0.00021  -0.00040   1.66678
   D10       -0.51531   0.00000  -0.00066   0.00022  -0.00044  -0.51575
   D11       -2.58088  -0.00000  -0.00077   0.00031  -0.00046  -2.58134
   D12       -2.59243   0.00000  -0.00069   0.00106   0.00036  -2.59207
   D13        1.44203   0.00001  -0.00076   0.00113   0.00037   1.44239
   D14       -0.60662   0.00000  -0.00080   0.00122   0.00042  -0.60621
   D15        1.03333   0.00001  -0.00026   0.00081   0.00055   1.03388
   D16       -1.09558   0.00001  -0.00026   0.00079   0.00052  -1.09505
   D17        3.10765   0.00001  -0.00027   0.00081   0.00054   3.10819
   D18        3.12631  -0.00000   0.00154   0.00064   0.00218   3.12849
   D19       -1.07828   0.00003   0.00151   0.00080   0.00231  -1.07597
   D20        1.01940   0.00001   0.00145   0.00072   0.00216   1.02156
   D21       -1.56729   0.00001  -0.00710   0.00034  -0.00676  -1.57405
   D22        0.38042  -0.00000  -0.00680   0.00035  -0.00645   0.37396
   D23        2.44128  -0.00000  -0.00602   0.00019  -0.00583   2.43545
   D24       -2.92499  -0.00001  -0.02879  -0.00017  -0.02897  -2.95396
   D25        1.26913  -0.00001  -0.02930  -0.00021  -0.02951   1.23962
   D26       -0.85545  -0.00000  -0.02992  -0.00008  -0.02999  -0.88545
   D27        2.73776   0.00001  -0.00004   0.00006   0.00001   2.73777
   D28       -1.39302  -0.00000   0.00004  -0.00007  -0.00003  -1.39305
   D29        0.68476  -0.00001   0.00004  -0.00010  -0.00006   0.68470
   D30       -3.11732   0.00000  -0.00002   0.00006   0.00004  -3.11728
   D31        1.08611   0.00000  -0.00001   0.00007   0.00006   1.08617
   D32       -1.03765  -0.00000   0.00000   0.00002   0.00002  -1.03763
   D33        0.97386   0.00001  -0.00010   0.00031   0.00021   0.97407
   D34        3.07934   0.00001  -0.00017   0.00040   0.00022   3.07956
   D35       -1.17217   0.00002  -0.00015   0.00033   0.00019  -1.17198
   D36       -2.99851   0.00001   0.00051  -0.00028   0.00023  -2.99828
   D37        1.20688   0.00001   0.00048  -0.00026   0.00022   1.20710
   D38       -0.92315   0.00001   0.00048  -0.00027   0.00021  -0.92294
   D39       -0.64813  -0.00000  -0.00010  -0.00057  -0.00067  -0.64880
   D40       -2.64382  -0.00001  -0.00012  -0.00052  -0.00064  -2.64447
   D41        1.50156  -0.00001  -0.00013  -0.00057  -0.00070   1.50086
   D42        2.79285   0.00001  -0.00060  -0.00044  -0.00104   2.79181
   D43        0.79715   0.00000  -0.00062  -0.00039  -0.00101   0.79614
   D44       -1.34065   0.00000  -0.00063  -0.00044  -0.00107  -1.34172
   D45       -0.35184  -0.00001   0.00062  -0.00005   0.00057  -0.35127
   D46        1.71730   0.00003  -0.00008   0.00009   0.00001   1.71730
   D47       -2.38025   0.00001  -0.00006   0.00001  -0.00005  -2.38030
   D48        2.48385  -0.00002   0.00107  -0.00017   0.00090   2.48475
   D49       -1.73020   0.00001   0.00037  -0.00004   0.00033  -1.72987
   D50        0.45544  -0.00000   0.00039  -0.00012   0.00028   0.45572
   D51        1.24400  -0.00000  -0.00058  -0.00001  -0.00059   1.24341
   D52       -2.87101  -0.00001  -0.00053  -0.00003  -0.00056  -2.87157
   D53       -0.68495   0.00000  -0.00047  -0.00001  -0.00048  -0.68542
   D54       -1.60114   0.00000  -0.00103   0.00010  -0.00093  -1.60207
   D55        0.56703  -0.00000  -0.00097   0.00007  -0.00090   0.56613
   D56        2.75309   0.00001  -0.00091   0.00010  -0.00081   2.75228
   D57       -0.57826   0.00001   0.00017   0.00016   0.00033  -0.57793
   D58       -2.58225  -0.00001   0.00033   0.00007   0.00040  -2.58185
   D59        1.49308  -0.00001   0.00037   0.00007   0.00044   1.49352
   D60        1.43514   0.00000   0.00009   0.00010   0.00020   1.43534
   D61       -0.56885  -0.00001   0.00026   0.00001   0.00027  -0.56858
   D62       -2.77671  -0.00001   0.00029   0.00002   0.00031  -2.77640
   D63       -2.61806   0.00000   0.00021   0.00013   0.00033  -2.61772
   D64        1.66114  -0.00001   0.00037   0.00003   0.00041   1.66155
   D65       -0.54672  -0.00001   0.00040   0.00004   0.00045  -0.54627
   D66        0.70762  -0.00001   0.00011  -0.00027  -0.00016   0.70746
   D67       -1.44657  -0.00000   0.00001  -0.00017  -0.00016  -1.44673
   D68        2.73971  -0.00000   0.00009  -0.00022  -0.00013   2.73958
   D69       -1.30885  -0.00000   0.00015  -0.00019  -0.00004  -1.30889
   D70        2.82014   0.00000   0.00005  -0.00008  -0.00003   2.82011
   D71        0.72324   0.00000   0.00013  -0.00014  -0.00001   0.72323
   D72        2.74059   0.00000  -0.00003  -0.00013  -0.00017   2.74042
   D73        0.58640   0.00001  -0.00013  -0.00003  -0.00016   0.58624
   D74       -1.51051   0.00001  -0.00005  -0.00008  -0.00013  -1.51064
   D75        2.85907   0.00000   0.00039   0.00009   0.00048   2.85955
   D76        0.82116   0.00000   0.00058   0.00006   0.00064   0.82180
   D77       -1.44725   0.00000   0.00043   0.00006   0.00049  -1.44676
   D78       -1.40913  -0.00000   0.00052   0.00009   0.00061  -1.40852
   D79        2.83615  -0.00000   0.00071   0.00006   0.00077   2.83692
   D80        0.56774  -0.00000   0.00056   0.00007   0.00063   0.56836
   D81        0.73237  -0.00000   0.00052  -0.00000   0.00051   0.73288
   D82       -1.30554  -0.00000   0.00070  -0.00003   0.00067  -1.30487
   D83        2.70924  -0.00000   0.00056  -0.00003   0.00053   2.70976
   D84        3.02829  -0.00002   0.00049  -0.00021   0.00028   3.02856
   D85        0.84754   0.00000   0.00049  -0.00010   0.00039   0.84793
   D86       -1.31929  -0.00001   0.00054  -0.00025   0.00029  -1.31900
   D87        0.92749  -0.00001   0.00030  -0.00013   0.00017   0.92766
   D88       -1.25325   0.00001   0.00030  -0.00002   0.00027  -1.25297
   D89        2.86311   0.00000   0.00034  -0.00017   0.00017   2.86328
   D90       -1.19137  -0.00001   0.00033  -0.00009   0.00024  -1.19113
   D91        2.91107   0.00001   0.00033   0.00002   0.00034   2.91142
   D92        0.74424  -0.00001   0.00037  -0.00013   0.00024   0.74449
   D93        2.90942   0.00000   0.00007   0.00002   0.00010   2.90951
   D94       -1.27178  -0.00002   0.00106  -0.00012   0.00094  -1.27084
   D95        0.81447  -0.00001   0.00043   0.00002   0.00045   0.81492
   D96       -1.25928   0.00001   0.00025   0.00005   0.00029  -1.25899
   D97        0.84270  -0.00001   0.00124  -0.00010   0.00114   0.84384
   D98        2.92895   0.00000   0.00061   0.00004   0.00065   2.92960
   D99        0.84490   0.00001   0.00016   0.00006   0.00022   0.84512
   D100       2.94688  -0.00001   0.00115  -0.00008   0.00107   2.94795
   D101      -1.25005   0.00000   0.00052   0.00006   0.00058  -1.24947
   D102       1.17824   0.00000   0.00008   0.00009   0.00017   1.17841
   D103      -2.91475   0.00001   0.00012  -0.00003   0.00008  -2.91467
   D104      -0.85516   0.00001   0.00015  -0.00006   0.00008  -0.85508
   D105      -0.96045  -0.00001   0.00010  -0.00002   0.00008  -0.96037
   D106       1.22974  -0.00000   0.00013  -0.00014  -0.00001   1.22973
   D107      -2.99386  -0.00001   0.00016  -0.00017  -0.00001  -2.99386
   D108      -2.97836  -0.00001   0.00015  -0.00004   0.00011  -2.97824
   D109      -0.78816  -0.00000   0.00018  -0.00016   0.00002  -0.78814
   D110       1.27143  -0.00001   0.00021  -0.00019   0.00002   1.27145
   D111      -1.02502  -0.00000  -0.00028  -0.00018  -0.00047  -1.02549
   D112      -3.10700  -0.00000  -0.00017  -0.00025  -0.00043  -3.10743
   D113       1.07861  -0.00000  -0.00023  -0.00017  -0.00040   1.07821
   D114       1.11813  -0.00000  -0.00024  -0.00021  -0.00046   1.11768
   D115      -0.96385  -0.00001  -0.00013  -0.00028  -0.00042  -0.96427
   D116      -3.06143  -0.00000  -0.00019  -0.00020  -0.00039  -3.06181
   D117      -3.13547  -0.00000  -0.00028  -0.00024  -0.00051  -3.13598
   D118       1.06574  -0.00000  -0.00016  -0.00031  -0.00047   1.06526
   D119      -1.03184   0.00000  -0.00022  -0.00022  -0.00044  -1.03228
   D120       3.06816  -0.00002   0.00013  -0.00025  -0.00012   3.06804
   D121      -1.13176  -0.00002   0.00016  -0.00030  -0.00014  -1.13191
   D122       0.99675  -0.00003   0.00020  -0.00026  -0.00006   0.99668
   D123      -1.11041   0.00000   0.00007  -0.00015  -0.00007  -1.11048
   D124       0.97285   0.00000   0.00010  -0.00020  -0.00009   0.97275
   D125       3.10136  -0.00001   0.00014  -0.00015  -0.00001   3.10135
   D126       0.85806  -0.00001   0.00013  -0.00014  -0.00000   0.85806
   D127       2.94132  -0.00001   0.00016  -0.00019  -0.00002   2.94129
   D128      -1.21336  -0.00001   0.00020  -0.00014   0.00006  -1.21330
   D129      -0.89762   0.00002   0.00007   0.00022   0.00028  -0.89734
   D130      -3.06792   0.00000   0.00015   0.00016   0.00032  -3.06761
   D131       1.20093   0.00001  -0.00004   0.00023   0.00019   1.20112
   D132      -3.05126   0.00001   0.00006   0.00019   0.00025  -3.05101
   D133       1.06163   0.00000   0.00015   0.00013   0.00028   1.06191
   D134      -0.95271   0.00000  -0.00004   0.00019   0.00015  -0.95255
   D135       1.25062   0.00002   0.00008   0.00014   0.00022   1.25083
   D136      -0.91968   0.00000   0.00016   0.00009   0.00025  -0.91943
   D137      -2.93402   0.00001  -0.00003   0.00015   0.00012  -2.93389
   D138       1.56999   0.00000  -0.00036   0.00011  -0.00025   1.56974
   D139      -0.52091   0.00000  -0.00027   0.00011  -0.00016  -0.52107
   D140      -2.65960   0.00002  -0.00075   0.00022  -0.00052  -2.66012
   D141      -1.50966  -0.00001  -0.00023  -0.00011  -0.00034  -1.51000
   D142       2.68262  -0.00001  -0.00014  -0.00011  -0.00025   2.68237
   D143       0.54394   0.00000  -0.00062   0.00000  -0.00062   0.54332
   D144       1.17348  -0.00000   0.00007  -0.00013  -0.00007   1.17341
   D145      -0.95495  -0.00000  -0.00002  -0.00004  -0.00006  -0.95501
   D146      -3.02346  -0.00000   0.00005  -0.00009  -0.00004  -3.02350
   D147      -3.05159   0.00000  -0.00003  -0.00004  -0.00007  -3.05166
   D148       1.10316   0.00000  -0.00012   0.00005  -0.00007   1.10310
   D149      -0.96534  -0.00000  -0.00005  -0.00000  -0.00005  -0.96539
   D150      -0.95462   0.00000  -0.00002  -0.00005  -0.00006  -0.95468
   D151      -3.08305   0.00000  -0.00011   0.00005  -0.00006  -3.08311
   D152       1.13163   0.00000  -0.00003  -0.00001  -0.00004   1.13159
   D153       0.83510  -0.00001  -0.00033   0.00023  -0.00010   0.83500
   D154      -1.32234   0.00000  -0.00037   0.00024  -0.00013  -1.32247
   D155       2.91346   0.00000  -0.00033   0.00021  -0.00012   2.91333
   D156      -1.19809  -0.00001  -0.00037   0.00029  -0.00009  -1.19818
   D157       2.92765   0.00000  -0.00041   0.00029  -0.00012   2.92754
   D158       0.88026   0.00000  -0.00037   0.00026  -0.00011   0.88016
   D159       2.97933  -0.00001  -0.00029   0.00018  -0.00010   2.97923
   D160       0.82189   0.00000  -0.00032   0.00018  -0.00014   0.82176
   D161      -1.22550   0.00000  -0.00029   0.00016  -0.00013  -1.22562
   D162      -0.84339   0.00000   0.00026   0.00011   0.00036  -0.84302
   D163       1.13204   0.00002   0.00010   0.00016   0.00026   1.13230
   D164      -2.92701   0.00002   0.00013   0.00017   0.00030  -2.92670
   D165      -2.92660  -0.00001   0.00081   0.00003   0.00084  -2.92576
   D166      -0.95117   0.00000   0.00065   0.00008   0.00074  -0.95043
   D167       1.27297   0.00000   0.00069   0.00009   0.00078   1.27375
   D168       1.21309  -0.00001   0.00052   0.00003   0.00055   1.21364
   D169      -3.09467   0.00001   0.00036   0.00009   0.00045  -3.09422
   D170      -0.87053   0.00000   0.00040   0.00010   0.00049  -0.87004
   D171       1.23458  -0.00001   0.00214  -0.00019   0.00196   1.23654
   D172      -0.78156   0.00001   0.00182  -0.00011   0.00171  -0.77985
   D173      -2.84635   0.00001   0.00106   0.00001   0.00107  -2.84528
   D174      -3.00351  -0.00002   0.00239  -0.00021   0.00217  -3.00134
   D175       1.26353  -0.00001   0.00206  -0.00013   0.00193   1.26545
   D176      -0.80126  -0.00000   0.00130  -0.00001   0.00129  -0.79997
   D177      -0.82302  -0.00002   0.00240  -0.00020   0.00221  -0.82082
   D178      -2.83917  -0.00000   0.00208  -0.00012   0.00196  -2.83721
   D179       1.37923   0.00000   0.00132   0.00001   0.00132   1.38055
   D180       1.60795  -0.00001  -0.00035  -0.00016  -0.00052   1.60743
   D181      -2.70818  -0.00000  -0.00035  -0.00012  -0.00047  -2.70865
   D182      -0.53850   0.00000  -0.00043  -0.00000  -0.00044  -0.53894
   D183      -0.40226   0.00000  -0.00038  -0.00008  -0.00046  -0.40272
   D184       1.56480   0.00001  -0.00038  -0.00004  -0.00041   1.56438
   D185      -2.54871   0.00001  -0.00046   0.00008  -0.00038  -2.54909
   D186      -2.62553  -0.00001  -0.00043  -0.00018  -0.00060  -2.62613
   D187      -0.65847  -0.00001  -0.00042  -0.00013  -0.00056  -0.65902
   D188       1.51121  -0.00000  -0.00051  -0.00002  -0.00052   1.51069
   D189      -0.38823   0.00000   0.00036  -0.00010   0.00026  -0.38797
   D190       1.68396   0.00000   0.00019   0.00002   0.00021   1.68417
   D191      -2.50995   0.00001   0.00022   0.00000   0.00022  -2.50973
   D192      -2.39500  -0.00000   0.00056  -0.00013   0.00043  -2.39456
   D193      -0.32280   0.00000   0.00039  -0.00001   0.00038  -0.32243
   D194       1.76647   0.00001   0.00042  -0.00003   0.00039   1.76686
   D195       2.00621  -0.00001   0.00063  -0.00014   0.00048   2.00669
   D196      -2.20478  -0.00000   0.00045  -0.00003   0.00043  -2.20436
   D197      -0.11551   0.00000   0.00048  -0.00004   0.00044  -0.11507
   D198       2.98958   0.00001  -0.00038   0.00006  -0.00032   2.98927
   D199       0.91018   0.00001  -0.00035   0.00012  -0.00023   0.90995
   D200      -1.24268   0.00001  -0.00014  -0.00009  -0.00023  -1.24292
   D201      -1.30734  -0.00000  -0.00034  -0.00000  -0.00034  -1.30769
   D202       2.89643   0.00000  -0.00031   0.00006  -0.00025   2.89618
   D203       0.74357  -0.00000  -0.00011  -0.00015  -0.00026   0.74332
   D204       0.62914  -0.00001  -0.00040  -0.00003  -0.00043   0.62872
   D205      -1.45027  -0.00000  -0.00037   0.00003  -0.00034  -1.45060
   D206       2.68006  -0.00001  -0.00016  -0.00018  -0.00034   2.67972
   D207      -0.96220  -0.00000   0.00010  -0.00002   0.00007  -0.96212
   D208       1.18748   0.00000   0.00019  -0.00010   0.00009   1.18757
   D209      -3.07603   0.00000   0.00008  -0.00006   0.00002  -3.07601
   D210       1.09059  -0.00000   0.00032  -0.00006   0.00026   1.09085
   D211      -3.04291   0.00000   0.00041  -0.00014   0.00027  -3.04264
   D212      -1.02324   0.00000   0.00030  -0.00010   0.00020  -1.02304
   D213      -3.03172  -0.00001   0.00053  -0.00017   0.00036  -3.03136
   D214      -0.88205  -0.00001   0.00062  -0.00025   0.00037  -0.88167
   D215       1.13762  -0.00001   0.00051  -0.00020   0.00031   1.13793
   D216       1.03581  -0.00000  -0.00015  -0.00005  -0.00020   1.03561
   D217      -1.08544  -0.00000  -0.00076   0.00007  -0.00069  -1.08613
   D218      -3.13899  -0.00000  -0.00049  -0.00007  -0.00057  -3.13955
   D219      -1.00838   0.00000  -0.00031   0.00002  -0.00029  -1.00867
   D220      -3.12962   0.00000  -0.00092   0.00014  -0.00078  -3.13040
   D221       1.10002   0.00000  -0.00065  -0.00001  -0.00066   1.09936
   D222      -3.13278  -0.00001  -0.00012   0.00000  -0.00012  -3.13289
   D223       1.02916  -0.00001  -0.00073   0.00012  -0.00061   1.02855
   D224      -1.02438  -0.00001  -0.00046  -0.00002  -0.00049  -1.02487
   D225      -1.11640  -0.00001  -0.00097   0.00013  -0.00083  -1.11723
   D226       1.04564   0.00000  -0.00163   0.00035  -0.00128   1.04436
   D227       3.08882  -0.00000  -0.00123   0.00026  -0.00097   3.08784
   D228       0.92139  -0.00000  -0.00113   0.00017  -0.00096   0.92043
   D229       3.08344   0.00001  -0.00179   0.00039  -0.00141   3.08203
   D230      -1.15657   0.00000  -0.00139   0.00029  -0.00110  -1.15767
   D231       3.07281  -0.00000  -0.00132   0.00017  -0.00116   3.07165
   D232      -1.04834   0.00001  -0.00199   0.00039  -0.00160  -1.04994
   D233       0.99484   0.00000  -0.00159   0.00029  -0.00130   0.99354
   D234       2.35450  -0.00001  -0.00340   0.00008  -0.00332   2.35119
   D235      -1.82216  -0.00001  -0.00295   0.00002  -0.00292  -1.82509
   D236       0.24358  -0.00001  -0.00300   0.00007  -0.00293   0.24065
   D237       0.11288   0.00000  -0.00194   0.00007  -0.00187   0.11101
   D238       2.21940   0.00000  -0.00149   0.00001  -0.00148   2.21792
   D239      -1.99804   0.00000  -0.00154   0.00005  -0.00149  -1.99953
   D240      -1.87918  -0.00001  -0.00268   0.00002  -0.00266  -1.88184
   D241       0.22734  -0.00001  -0.00223  -0.00004  -0.00227   0.22507
   D242       2.29308  -0.00001  -0.00228   0.00000  -0.00227   2.29081
   D243      -0.45403   0.00001  -0.00037   0.00010  -0.00026  -0.45429
   D244      -2.52811   0.00000  -0.00038   0.00011  -0.00027  -2.52838
   D245       1.62492  -0.00000  -0.00032   0.00007  -0.00025   1.62466
   D246      -2.59405   0.00000  -0.00039   0.00005  -0.00034  -2.59439
   D247       1.61506  -0.00000  -0.00040   0.00006  -0.00035   1.61471
   D248      -0.51510  -0.00001  -0.00035   0.00002  -0.00033  -0.51543
   D249       1.62579   0.00001  -0.00037   0.00017  -0.00020   1.62559
   D250      -0.44829   0.00000  -0.00038   0.00017  -0.00020  -0.44849
   D251      -2.57845   0.00000  -0.00032   0.00013  -0.00019  -2.57864
   D252      -1.75717  -0.00000  -0.00023   0.00012  -0.00011  -1.75728
   D253       0.33082  -0.00000  -0.00017   0.00006  -0.00011   0.33070
   D254       2.44693   0.00000  -0.00027   0.00018  -0.00009   2.44683
   D255       2.55907   0.00000  -0.00018   0.00010  -0.00008   2.55899
   D256      -1.63613   0.00000  -0.00011   0.00003  -0.00008  -1.63621
   D257       0.47998   0.00001  -0.00022   0.00016  -0.00006   0.47992
   D258       0.39634  -0.00000  -0.00017   0.00013  -0.00004   0.39630
   D259       2.48432  -0.00001  -0.00010   0.00007  -0.00004   2.48428
   D260      -1.68275   0.00000  -0.00021   0.00019  -0.00002  -1.68277
         Item               Value     Threshold  Converged?
 Maximum Force            0.000094     0.000450     YES
 RMS     Force            0.000012     0.000300     YES
 Maximum Displacement     0.071007     0.001800     NO 
 RMS     Displacement     0.005461     0.001200     NO 
 Predicted change in Energy=-6.674677D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C25H39NO9
 Framework group  C1[X(C25H39NO9)]
 Deg. of freedom   216
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -0.334242   -2.498445    1.481511
      2          1           0       -0.974811   -3.087018    1.041490
      3          8           0        5.274115   -1.113668   -0.817323
      4          1           0        5.373131   -0.919930    0.132649
      5          8           0        2.180094    0.656410    1.610290
      6          8           0        0.786750    3.388926   -0.179043
      7          8           0       -1.763895   -2.586675   -0.726079
      8          1           0       -0.992964   -2.760357   -1.296945
      9          8           0        0.882383   -2.523689   -1.209648
     10          8           0       -4.647088    0.308278    1.198773
     11          8           0       -3.871976   -0.500934   -1.899320
     12          8           0        4.188731   -0.215981    1.558828
     13          7           0       -0.065936   -0.187443    1.518615
     14          6           0       -2.806098   -1.055604    0.696307
     15          1           0       -3.617003   -1.578344    0.175624
     16          1           0       -2.691035   -1.535280    1.678915
     17          6           0        0.784181    1.009376   -0.416187
     18          6           0       -0.434132   -0.232033    2.929375
     19          1           0       -1.344027   -0.836897    3.032091
     20          1           0       -0.708813    0.798167    3.219281
     21          6           0       -2.808755    0.364485   -1.649165
     22          1           0       -2.675525    1.026706   -2.531939
     23          6           0        3.183792    0.093480    0.952730
     24          6           0        2.961351    2.455368   -0.667107
     25          1           0        3.196903    2.614709    0.397758
     26          1           0        3.328989    3.343253   -1.207513
     27          6           0       -0.244710   -1.359093    0.666412
     28          6           0       -1.560197   -1.284432   -0.174041
     29          6           0       -0.650865    1.052482   -1.016287
     30          1           0       -0.490031    1.461028   -2.026665
     31          6           0        0.782261    0.849559    1.104148
     32          1           0        0.515016    1.781577    1.615757
     33          6           0        3.060085   -0.068877   -0.561878
     34          6           0        1.027651   -1.523608   -0.219043
     35          1           0        1.768594   -1.877096    0.518747
     36          6           0       -1.687645    1.984367   -0.321878
     37          1           0       -1.426392    2.212071    0.719935
     38          1           0       -1.740288    2.949641   -0.846242
     39          6           0        3.638425    1.207176   -1.201867
     40          1           0        4.723363    1.237217   -1.024960
     41          1           0        3.491271    1.129317   -2.294925
     42          6           0       -3.027445    1.237484   -0.409582
     43          1           0       -3.875259    1.924935   -0.549014
     44          6           0        1.563387   -0.234493   -0.900016
     45          1           0        1.452225   -0.355389   -1.989619
     46          6           0       -3.279326    0.385002    0.859303
     47          1           0       -2.743305    0.863060    1.702364
     48          6           0        3.900583   -1.276972   -1.031530
     49          1           0        3.546043   -2.200689   -0.539224
     50          1           0        3.747171   -1.401871   -2.116749
     51          6           0        1.452911    2.348925   -0.851275
     52          1           0        1.260546    2.431686   -1.940085
     53          6           0       -1.430349   -0.252079   -1.310450
     54          1           0       -0.978779   -0.763479   -2.174508
     55          6           0       -3.741941   -1.259064   -3.068849
     56          1           0       -4.697475   -1.782076   -3.229705
     57          1           0       -2.936715   -2.011786   -2.980320
     58          1           0       -3.536805   -0.613646   -3.947892
     59          6           0        1.266009   -3.838238   -0.863340
     60          1           0        1.269393   -4.421391   -1.796213
     61          1           0        0.569873   -4.303401   -0.145387
     62          1           0        2.281023   -3.854617   -0.427716
     63          6           0       -5.142699    1.427140    1.871939
     64          1           0       -6.202741    1.233878    2.100018
     65          1           0       -5.081499    2.352908    1.264326
     66          1           0       -4.599417    1.604432    2.823468
     67          6           0        0.716474    4.606301   -0.864222
     68          1           0        0.194457    4.492346   -1.836067
     69          1           0        1.716400    5.043775   -1.051349
     70          1           0        0.142910    5.303481   -0.234418
     71          6           0        0.634476   -0.767262    3.881958
     72          1           0        0.919298   -1.792659    3.597338
     73          1           0        0.236914   -0.788786    4.912030
     74          1           0        1.537397   -0.137480    3.868715
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.1879124           0.1082552           0.0972870
 Standard basis: def2SVPP (5D, 7F)
 There are   603 symmetry adapted cartesian basis functions of A   symmetry.
 There are   568 symmetry adapted basis functions of A   symmetry.
   568 basis functions,  1031 primitive gaussians,   603 cartesian basis functions
   134 alpha electrons      134 beta electrons
       nuclear repulsion energy      4768.6756869756 Hartrees.
 NAtoms=   74 NActive=   74 NUniq=   74 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Nuclear repulsion after empirical dispersion term =     4768.5788017021 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : C-PCM.
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : On-the-fly selection.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   74.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Chloroform, Eps=   4.711300 Eps(inf)=   2.090627
 ------------------------------------------------------------------------------
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   41616 NPrTT=  166748 LenC2=   38213 LenP2D=  100303.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   568 RedAO= T EigKep=  3.07D-04  NBF=   568
 NBsUse=   568 1.00D-06 EigRej= -1.00D+00 NBFU=   568
 Initial guess from the checkpoint file:  "checkpoint.chk"
 B after Tr=    -0.000000   -0.000000    0.000000
         Rot=    1.000000    0.000314   -0.000069   -0.000008 Ang=   0.04 deg.
 ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor= 4639 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor= 4639 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Inv3:  Mode=1 IEnd=    42457932.
 Iteration    1 A*A^-1 deviation from unit magnitude is 1.59D-14 for   3761.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.77D-15 for   3749    301.
 Iteration    1 A^-1*A deviation from unit magnitude is 1.59D-14 for   3761.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.33D-15 for   2806   1888.
 Error on total polarization charges =  0.00896
 SCF Done:  E(RwB97XD) =  -1706.07877035     A.U. after    8 cycles
            NFock=  8  Conv=0.67D-08     -V/T= 2.0094
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   41616 NPrTT=  166748 LenC2=   38213 LenP2D=  100303.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8          -0.000030668   -0.000014138   -0.000023760
      2        1          -0.000010919   -0.000003472   -0.000021730
      3        8          -0.000000009    0.000004455    0.000002963
      4        1          -0.000009621   -0.000003799    0.000022361
      5        8           0.000007900    0.000022900   -0.000029604
      6        8           0.000021940    0.000020535   -0.000009756
      7        8           0.000013311    0.000007300   -0.000021191
      8        1          -0.000014865   -0.000018170   -0.000005879
      9        8           0.000049668    0.000045335    0.000043800
     10        8           0.000011697    0.000001271    0.000000056
     11        8          -0.000018684    0.000011457    0.000006229
     12        8          -0.000002632   -0.000011779   -0.000020845
     13        7          -0.000020970    0.000011831   -0.000007290
     14        6          -0.000000573   -0.000017035    0.000003539
     15        1           0.000009630    0.000002868   -0.000002666
     16        1           0.000005902   -0.000014547   -0.000010586
     17        6          -0.000004617   -0.000008940    0.000000273
     18        6          -0.000007350   -0.000001247   -0.000008240
     19        1           0.000005716    0.000003215    0.000000483
     20        1           0.000000995   -0.000002087   -0.000003031
     21        6           0.000019618    0.000005906   -0.000010721
     22        1           0.000000761   -0.000006080    0.000005099
     23        6           0.000006470    0.000002061    0.000018975
     24        6          -0.000019346   -0.000010474   -0.000003991
     25        1           0.000000711    0.000006205    0.000001836
     26        1           0.000001925    0.000000765    0.000004523
     27        6           0.000004852    0.000006908    0.000012240
     28        6           0.000006433    0.000008080    0.000006978
     29        6          -0.000007724   -0.000011700    0.000022072
     30        1          -0.000002788   -0.000014247    0.000007272
     31        6           0.000018183   -0.000000619    0.000020128
     32        1          -0.000011287   -0.000009838    0.000001151
     33        6           0.000003750    0.000005460   -0.000009914
     34        6           0.000004524   -0.000033688   -0.000030220
     35        1          -0.000010698   -0.000005592    0.000007318
     36        6          -0.000014246   -0.000032366    0.000008109
     37        1          -0.000006201    0.000013089    0.000011910
     38        1          -0.000006391    0.000004112    0.000001432
     39        6          -0.000012407    0.000000139    0.000003281
     40        1          -0.000000511    0.000003176    0.000002051
     41        1          -0.000000026    0.000000677   -0.000000137
     42        6           0.000000560    0.000016570   -0.000005719
     43        1          -0.000000196   -0.000005116    0.000004722
     44        6          -0.000009835    0.000004498   -0.000009635
     45        1           0.000003435   -0.000007705    0.000007375
     46        6           0.000000609    0.000002616   -0.000013267
     47        1           0.000002983    0.000003786    0.000021422
     48        6           0.000001913    0.000008579   -0.000005639
     49        1           0.000009538   -0.000000837   -0.000005800
     50        1           0.000011757    0.000000828   -0.000003317
     51        6           0.000014958    0.000018307    0.000006889
     52        1           0.000002444   -0.000008139   -0.000005686
     53        6          -0.000020660    0.000011481   -0.000003460
     54        1           0.000011681   -0.000006852   -0.000002245
     55        6           0.000004080   -0.000003391    0.000005162
     56        1           0.000009672   -0.000004599    0.000003636
     57        1          -0.000005068   -0.000000063    0.000000444
     58        1          -0.000002741   -0.000003214    0.000002497
     59        6          -0.000058044   -0.000019189   -0.000017928
     60        1          -0.000006139   -0.000000912   -0.000009512
     61        1           0.000053089    0.000036853    0.000041355
     62        1           0.000012534   -0.000007702   -0.000002786
     63        6          -0.000004465   -0.000002021   -0.000005018
     64        1          -0.000003320    0.000000244   -0.000001121
     65        1           0.000003041   -0.000002486    0.000002823
     66        1          -0.000002346    0.000002953    0.000003874
     67        6          -0.000000206    0.000002343    0.000004520
     68        1           0.000004975    0.000002189   -0.000001467
     69        1          -0.000001755   -0.000000726    0.000001447
     70        1          -0.000009064    0.000004329    0.000002730
     71        6          -0.000011101   -0.000005672   -0.000011431
     72        1           0.000003161    0.000000211    0.000002298
     73        1           0.000001299   -0.000003380    0.000000712
     74        1           0.000001755   -0.000001708   -0.000002397
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000058044 RMS     0.000013180

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000149203 RMS     0.000015071
 Search for a local minimum.
 Step number  26 out of a maximum of  444
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    7    8    9   10   11
                                                     12   13   14   15   16
                                                     17   18   19   20   21
                                                     22   23   24   25   26
 DE= -3.33D-07 DEPred=-6.67D-07 R= 4.98D-01
 Trust test= 4.98D-01 RLast= 5.37D-02 DXMaxT set to 5.55D-01
 ITU=  0  0  1  0  0 -1  0  0  0  0  1  1  1  1  0  1  0  1  1  0
 ITU=  1  1  0  0  1  0
     Eigenvalues ---    0.00000   0.00287   0.00334   0.00452   0.00619
     Eigenvalues ---    0.00648   0.00668   0.00697   0.00830   0.00927
     Eigenvalues ---    0.00999   0.01214   0.01256   0.01301   0.01366
     Eigenvalues ---    0.01386   0.01418   0.01434   0.01502   0.01545
     Eigenvalues ---    0.01663   0.01726   0.02023   0.02240   0.02365
     Eigenvalues ---    0.02443   0.02573   0.02725   0.03101   0.03191
     Eigenvalues ---    0.03254   0.03352   0.03778   0.03838   0.04038
     Eigenvalues ---    0.04104   0.04124   0.04163   0.04375   0.04473
     Eigenvalues ---    0.04595   0.04607   0.04730   0.04753   0.04781
     Eigenvalues ---    0.04850   0.04998   0.05004   0.05287   0.05319
     Eigenvalues ---    0.05346   0.05389   0.05430   0.05542   0.05567
     Eigenvalues ---    0.05600   0.05620   0.05708   0.05800   0.05898
     Eigenvalues ---    0.05926   0.06073   0.06144   0.06516   0.06618
     Eigenvalues ---    0.06914   0.07095   0.07149   0.07241   0.07315
     Eigenvalues ---    0.07538   0.07691   0.07857   0.07975   0.08124
     Eigenvalues ---    0.08368   0.08442   0.08666   0.08924   0.09033
     Eigenvalues ---    0.09233   0.09839   0.09930   0.09957   0.09991
     Eigenvalues ---    0.10045   0.10214   0.10265   0.10389   0.10439
     Eigenvalues ---    0.10480   0.10492   0.10511   0.10734   0.10849
     Eigenvalues ---    0.11115   0.11530   0.11939   0.12136   0.12881
     Eigenvalues ---    0.13190   0.13527   0.14225   0.14499   0.14967
     Eigenvalues ---    0.15183   0.15689   0.15922   0.15959   0.15980
     Eigenvalues ---    0.15994   0.15999   0.16000   0.16001   0.16003
     Eigenvalues ---    0.16009   0.16015   0.16075   0.16133   0.16297
     Eigenvalues ---    0.16345   0.16604   0.16700   0.17522   0.18039
     Eigenvalues ---    0.18180   0.18901   0.19165   0.21210   0.21637
     Eigenvalues ---    0.22467   0.23077   0.23331   0.24184   0.24284
     Eigenvalues ---    0.24596   0.24905   0.25081   0.25151   0.25594
     Eigenvalues ---    0.25755   0.25849   0.25924   0.26189   0.26426
     Eigenvalues ---    0.26869   0.27049   0.27732   0.27984   0.28143
     Eigenvalues ---    0.28482   0.28786   0.29218   0.29745   0.29952
     Eigenvalues ---    0.30716   0.31051   0.32466   0.32929   0.33579
     Eigenvalues ---    0.35119   0.37289   0.38988   0.39340   0.40036
     Eigenvalues ---    0.40395   0.40932   0.41478   0.41788   0.42129
     Eigenvalues ---    0.42546   0.42687   0.43278   0.44804   0.45685
     Eigenvalues ---    0.50845   0.51232   0.51316   0.51377   0.51385
     Eigenvalues ---    0.51389   0.51400   0.51433   0.51596   0.52536
     Eigenvalues ---    0.53302   0.53317   0.53350   0.53377   0.53381
     Eigenvalues ---    0.53390   0.53419   0.53434   0.53502   0.53583
     Eigenvalues ---    0.53750   0.54241   0.54678   0.55169   0.55419
     Eigenvalues ---    0.55432   0.55449   0.55458   0.55481   0.55490
     Eigenvalues ---    0.55503   0.55519   0.55550   0.55644   0.55721
     Eigenvalues ---    0.55955   0.63596   0.96770   1.00573   1.00966
     Eigenvalues ---    6.72651
 Eigenvalue     1 is   3.67D-08 Eigenvector:
                          D26       D25       D24       D21       D22
   1                    0.55827   0.54931   0.53914   0.12547   0.11989
                          D23      D234      D236      D235      D240
   1                    0.10827   0.06159   0.05442   0.05436   0.04932
 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:    26   25   24   23   22   21   20   19   18   17
 RFO step:  Lambda=-3.10958341D-06.
 DIIS inversion failure, remove point  10.
 DIIS inversion failure, remove point   9.
 DIIS inversion failure, remove point   8.
 DIIS inversion failure, remove point   7.
 DIIS inversion failure, remove point   6.
 DIIS inversion failure, remove point   5.
 DIIS inversion failure, remove point   4.
 DIIS inversion failure, remove point   3.
 DIIS inversion failure, remove point   2.
 Use linear search instead of GDIIS.
 RFO step:  Lambda=-3.10942121D-06 EMin= 1.00000000D-04
 Skip linear search -- no minimum in search direction.
 Iteration  1 RMS(Cart)=  0.01611514 RMS(Int)=  0.00074988
 Iteration  2 RMS(Cart)=  0.00079465 RMS(Int)=  0.00000123
 Iteration  3 RMS(Cart)=  0.00000160 RMS(Int)=  0.00000059
 Iteration  4 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000059
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.84223   0.00001   0.00000   0.00071   0.00071   1.84294
    R2        2.65271   0.00002   0.00000   0.00006   0.00006   2.65277
    R3        1.84167   0.00002   0.00000   0.00043   0.00043   1.84210
    R4        2.64504   0.00002   0.00000  -0.00022  -0.00022   2.64482
    R5        2.50464   0.00000   0.00000  -0.00035  -0.00035   2.50430
    R6        2.83296  -0.00002   0.00000  -0.00003  -0.00004   2.83293
    R7        2.65725   0.00001   0.00000   0.00003   0.00003   2.65728
    R8        2.64319  -0.00000   0.00000  -0.00002  -0.00002   2.64317
    R9        1.84225   0.00002   0.00000   0.00097   0.00097   1.84322
   R10        2.70044   0.00002   0.00000  -0.00023  -0.00023   2.70021
   R11        2.67419  -0.00008   0.00000   0.00157   0.00157   2.67576
   R12        2.66923   0.00000   0.00000   0.00037   0.00037   2.66959
   R13        2.66706   0.00000   0.00000  -0.00005  -0.00005   2.66701
   R14        2.63929  -0.00000   0.00000  -0.00004  -0.00004   2.63925
   R15        2.63342  -0.00001   0.00000  -0.00007  -0.00007   2.63335
   R16        2.64526  -0.00000   0.00000  -0.00003  -0.00003   2.64523
   R17        2.29353  -0.00001   0.00000   0.00000   0.00000   2.29353
   R18        2.75654  -0.00002   0.00000   0.00013   0.00013   2.75667
   R19        2.75859  -0.00001   0.00000   0.00004   0.00004   2.75864
   R20        2.65006  -0.00000   0.00000  -0.00012  -0.00012   2.64994
   R21        2.07176   0.00001   0.00000  -0.00001  -0.00001   2.07175
   R22        2.07771  -0.00002   0.00000  -0.00014  -0.00014   2.07757
   R23        2.90437  -0.00000   0.00000   0.00006   0.00006   2.90443
   R24        2.88198   0.00001   0.00000   0.00011   0.00011   2.88209
   R25        2.94053  -0.00004   0.00000   0.00041   0.00041   2.94094
   R26        2.88885  -0.00001   0.00000   0.00007   0.00007   2.88892
   R27        2.92051  -0.00000   0.00000   0.00031   0.00031   2.92082
   R28        2.94633  -0.00003   0.00000   0.00027   0.00027   2.94660
   R29        2.07381   0.00000   0.00000  -0.00013  -0.00013   2.07368
   R30        2.08796   0.00000   0.00000  -0.00004  -0.00004   2.08792
   R31        2.88813  -0.00000   0.00000  -0.00004  -0.00004   2.88809
   R32        2.10055   0.00000   0.00000   0.00001   0.00001   2.10056
   R33        2.89475  -0.00000   0.00000   0.00010   0.00010   2.89485
   R34        2.92443  -0.00001   0.00000   0.00003   0.00003   2.92446
   R35        2.88807  -0.00001   0.00000  -0.00025  -0.00025   2.88782
   R36        2.08283   0.00000   0.00000  -0.00006  -0.00006   2.08277
   R37        2.08345   0.00000   0.00000  -0.00006  -0.00006   2.08339
   R38        2.86739   0.00001   0.00000  -0.00025  -0.00025   2.86715
   R39        2.87874   0.00002   0.00000  -0.00018  -0.00018   2.87857
   R40        2.95332   0.00001   0.00000   0.00065   0.00065   2.95397
   R41        2.94579  -0.00006   0.00000   0.00127   0.00127   2.94706
   R42        2.91167  -0.00000   0.00000  -0.00023  -0.00023   2.91144
   R43        2.08183   0.00001   0.00000   0.00003   0.00003   2.08186
   R44        2.94308  -0.00001   0.00000   0.00018   0.00018   2.94326
   R45        2.92511   0.00001   0.00000   0.00023   0.00023   2.92534
   R46        2.07166  -0.00001   0.00000   0.00008   0.00008   2.07174
   R47        2.91065   0.00001   0.00000   0.00017   0.00017   2.91083
   R48        2.91647  -0.00002   0.00000   0.00024   0.00024   2.91672
   R49        2.91931  -0.00002   0.00000  -0.00002  -0.00002   2.91929
   R50        2.08580   0.00001   0.00000  -0.00038  -0.00038   2.08543
   R51        2.93520   0.00000   0.00000   0.00055   0.00055   2.93575
   R52        2.07481   0.00002   0.00000  -0.00010  -0.00010   2.07471
   R53        2.07825  -0.00001   0.00000  -0.00010  -0.00010   2.07816
   R54        2.90342   0.00002   0.00000  -0.00026  -0.00026   2.90315
   R55        2.07809  -0.00000   0.00000  -0.00010  -0.00010   2.07799
   R56        2.08940   0.00000   0.00000  -0.00001  -0.00001   2.08939
   R57        2.07940   0.00000   0.00000   0.00002   0.00002   2.07942
   R58        2.92770  -0.00001   0.00000  -0.00014  -0.00014   2.92756
   R59        2.08231   0.00000   0.00000  -0.00005  -0.00005   2.08226
   R60        2.09292   0.00002   0.00000   0.00010   0.00010   2.09301
   R61        2.08840  -0.00000   0.00000  -0.00019  -0.00019   2.08821
   R62        2.08456   0.00000   0.00000   0.00001   0.00001   2.08457
   R63        2.09526   0.00001   0.00000  -0.00006  -0.00006   2.09521
   R64        2.08045   0.00000   0.00000  -0.00003  -0.00003   2.08042
   R65        2.08081   0.00000   0.00000  -0.00001  -0.00001   2.08080
   R66        2.08968   0.00001   0.00000  -0.00008  -0.00008   2.08960
   R67        2.09697  -0.00000   0.00000  -0.00012  -0.00012   2.09684
   R68        2.07898   0.00001   0.00000  -0.00033  -0.00033   2.07865
   R69        2.08422   0.00004   0.00000  -0.00096  -0.00096   2.08326
   R70        2.08752  -0.00001   0.00000  -0.00005  -0.00005   2.08747
   R71        2.08133  -0.00000   0.00000  -0.00005  -0.00005   2.08128
   R72        2.09579   0.00000   0.00000  -0.00014  -0.00014   2.09565
   R73        2.09751   0.00000   0.00000  -0.00013  -0.00013   2.09738
   R74        2.09578   0.00001   0.00000  -0.00004  -0.00004   2.09574
   R75        2.09261   0.00000   0.00000  -0.00012  -0.00012   2.09249
   R76        2.08015  -0.00000   0.00000  -0.00004  -0.00004   2.08011
   R77        2.08176  -0.00001   0.00000   0.00003   0.00003   2.08179
   R78        2.08690  -0.00000   0.00000  -0.00002  -0.00002   2.08688
   R79        2.08047   0.00000   0.00000  -0.00008  -0.00008   2.08039
    A1        1.84403   0.00001   0.00000  -0.00088  -0.00088   1.84315
    A2        1.84634   0.00003   0.00000  -0.00062  -0.00062   1.84572
    A3        2.20598  -0.00000   0.00000  -0.00024  -0.00024   2.20574
    A4        2.01899   0.00001   0.00000  -0.00006  -0.00006   2.01892
    A5        1.85026  -0.00000   0.00000  -0.00160  -0.00160   1.84866
    A6        2.04677  -0.00015   0.00000  -0.00320  -0.00320   2.04357
    A7        2.00015  -0.00000   0.00000   0.00010   0.00010   2.00024
    A8        1.99923  -0.00001   0.00000  -0.00004  -0.00004   1.99918
    A9        2.10500   0.00003   0.00000   0.00012   0.00012   2.10512
   A10        2.05005  -0.00003   0.00000  -0.00038  -0.00038   2.04967
   A11        2.08869  -0.00000   0.00000   0.00043   0.00042   2.08911
   A12        1.86903  -0.00000   0.00000  -0.00030  -0.00030   1.86873
   A13        1.83346   0.00000   0.00000   0.00003   0.00003   1.83349
   A14        1.84590  -0.00000   0.00000  -0.00016  -0.00016   1.84574
   A15        1.93511  -0.00000   0.00000  -0.00016  -0.00016   1.93495
   A16        1.92737  -0.00000   0.00000   0.00002   0.00002   1.92739
   A17        2.04059   0.00000   0.00000   0.00050   0.00050   2.04110
   A18        1.96630   0.00000   0.00000   0.00042   0.00042   1.96672
   A19        1.94608  -0.00000   0.00000   0.00005   0.00005   1.94613
   A20        1.83810  -0.00001   0.00000  -0.00027  -0.00027   1.83784
   A21        1.80065  -0.00000   0.00000   0.00011   0.00011   1.80076
   A22        1.94753   0.00000   0.00000  -0.00011  -0.00011   1.94742
   A23        1.96913   0.00001   0.00000  -0.00018  -0.00018   1.96895
   A24        1.89300   0.00001   0.00000   0.00001   0.00001   1.89301
   A25        1.86294   0.00000   0.00000  -0.00000  -0.00000   1.86294
   A26        2.02307  -0.00002   0.00000   0.00019   0.00019   2.02327
   A27        1.85795  -0.00001   0.00000  -0.00013  -0.00013   1.85782
   A28        1.90537   0.00001   0.00000  -0.00016  -0.00016   1.90520
   A29        1.91432   0.00001   0.00000   0.00007   0.00007   1.91440
   A30        1.89532   0.00001   0.00000   0.00024   0.00024   1.89557
   A31        1.97171   0.00000   0.00000  -0.00014  -0.00014   1.97157
   A32        2.06172  -0.00001   0.00000  -0.00040  -0.00040   2.06132
   A33        1.89678  -0.00000   0.00000  -0.00001  -0.00001   1.89677
   A34        1.88013  -0.00000   0.00000   0.00014   0.00014   1.88027
   A35        1.74884   0.00000   0.00000   0.00018   0.00018   1.74902
   A36        2.08010   0.00002   0.00000   0.00005   0.00005   2.08015
   A37        2.06633   0.00000   0.00000  -0.00009  -0.00009   2.06624
   A38        2.13513  -0.00003   0.00000   0.00007   0.00007   2.13519
   A39        1.86071   0.00000   0.00000  -0.00007  -0.00007   1.86064
   A40        1.94341  -0.00000   0.00000   0.00001   0.00001   1.94342
   A41        1.91614  -0.00000   0.00000   0.00001   0.00001   1.91615
   A42        1.91870   0.00000   0.00000   0.00014   0.00014   1.91885
   A43        1.90414  -0.00000   0.00000  -0.00003  -0.00003   1.90411
   A44        1.91959   0.00000   0.00000  -0.00006  -0.00006   1.91952
   A45        1.89681   0.00001   0.00000  -0.00052  -0.00052   1.89629
   A46        1.87271   0.00002   0.00000  -0.00093  -0.00093   1.87178
   A47        1.87153  -0.00003   0.00000   0.00119   0.00119   1.87272
   A48        1.95917   0.00000   0.00000  -0.00025  -0.00025   1.95892
   A49        1.89267   0.00000   0.00000   0.00119   0.00119   1.89386
   A50        1.96775  -0.00001   0.00000  -0.00064  -0.00064   1.96711
   A51        1.81202   0.00001   0.00000  -0.00043  -0.00043   1.81159
   A52        1.85896   0.00001   0.00000  -0.00017  -0.00017   1.85880
   A53        1.91524  -0.00001   0.00000   0.00038   0.00038   1.91562
   A54        1.96592   0.00000   0.00000   0.00068   0.00068   1.96660
   A55        1.96733  -0.00000   0.00000   0.00003   0.00003   1.96736
   A56        1.93661  -0.00001   0.00000  -0.00050  -0.00050   1.93611
   A57        1.80219  -0.00000   0.00000  -0.00024  -0.00024   1.80195
   A58        2.04717  -0.00000   0.00000  -0.00001  -0.00001   2.04716
   A59        2.11105  -0.00000   0.00000   0.00049   0.00049   2.11154
   A60        1.85899   0.00000   0.00000  -0.00028  -0.00028   1.85871
   A61        1.78418   0.00000   0.00000   0.00003   0.00003   1.78422
   A62        1.82739   0.00001   0.00000  -0.00010  -0.00010   1.82730
   A63        1.94863  -0.00001   0.00000  -0.00053  -0.00053   1.94810
   A64        1.92631   0.00000   0.00000   0.00024   0.00024   1.92655
   A65        1.75105   0.00000   0.00000   0.00009   0.00009   1.75114
   A66        1.95196   0.00000   0.00000   0.00017   0.00017   1.95213
   A67        1.92123   0.00001   0.00000   0.00001   0.00001   1.92124
   A68        1.95578  -0.00000   0.00000  -0.00000  -0.00000   1.95578
   A69        1.86856   0.00000   0.00000   0.00018   0.00018   1.86874
   A70        1.88287  -0.00000   0.00000   0.00059   0.00059   1.88346
   A71        1.91806  -0.00001   0.00000  -0.00054  -0.00055   1.91752
   A72        1.94121   0.00000   0.00000  -0.00053  -0.00053   1.94069
   A73        1.89365   0.00000   0.00000  -0.00052  -0.00052   1.89313
   A74        1.95746   0.00000   0.00000   0.00079   0.00079   1.95826
   A75        1.96971  -0.00010   0.00000  -0.00332  -0.00331   1.96640
   A76        1.88651  -0.00000   0.00000   0.00085   0.00085   1.88736
   A77        1.89130   0.00009   0.00000   0.00083   0.00083   1.89213
   A78        1.77423   0.00000   0.00000   0.00168   0.00168   1.77591
   A79        2.02970   0.00002   0.00000  -0.00047  -0.00048   2.02922
   A80        1.90426  -0.00001   0.00000   0.00071   0.00071   1.90497
   A81        1.97009   0.00000   0.00000   0.00013   0.00013   1.97022
   A82        1.92246  -0.00000   0.00000   0.00020   0.00020   1.92265
   A83        1.83816  -0.00001   0.00000   0.00028   0.00028   1.83844
   A84        1.85645  -0.00000   0.00000  -0.00025  -0.00025   1.85620
   A85        1.94172  -0.00000   0.00000  -0.00020  -0.00020   1.94152
   A86        1.93661   0.00000   0.00000  -0.00016  -0.00016   1.93646
   A87        1.94714  -0.00001   0.00000   0.00015   0.00015   1.94729
   A88        1.94021   0.00000   0.00000  -0.00001  -0.00001   1.94020
   A89        1.92511   0.00000   0.00000   0.00010   0.00010   1.92522
   A90        1.90312   0.00000   0.00000  -0.00013  -0.00013   1.90299
   A91        1.87807   0.00000   0.00000  -0.00005  -0.00005   1.87802
   A92        1.86739   0.00000   0.00000  -0.00008  -0.00008   1.86731
   A93        1.77087  -0.00000   0.00000  -0.00003  -0.00003   1.77084
   A94        1.94282   0.00000   0.00000   0.00009   0.00009   1.94291
   A95        1.95237  -0.00000   0.00000   0.00005   0.00005   1.95242
   A96        1.95564  -0.00000   0.00000  -0.00012  -0.00012   1.95552
   A97        1.94175   0.00001   0.00000  -0.00012  -0.00012   1.94163
   A98        1.89893  -0.00000   0.00000   0.00012   0.00012   1.89905
   A99        1.91133   0.00000   0.00000  -0.00026  -0.00026   1.91107
   A100       1.93567  -0.00001   0.00000   0.00022   0.00022   1.93589
   A101       1.92517  -0.00001   0.00000  -0.00057  -0.00057   1.92461
   A102       1.90445   0.00000   0.00000   0.00194   0.00194   1.90640
   A103       1.90314   0.00000   0.00000  -0.00040  -0.00040   1.90273
   A104       1.88354   0.00001   0.00000  -0.00092  -0.00092   1.88262
   A105       1.84946   0.00000   0.00000   0.00010   0.00010   1.84956
   A106       1.96543  -0.00000   0.00000   0.00000   0.00000   1.96543
   A107       1.88537  -0.00000   0.00000  -0.00003  -0.00003   1.88534
   A108       1.96253  -0.00000   0.00000  -0.00024  -0.00024   1.96229
   A109       1.91656   0.00001   0.00000   0.00028   0.00028   1.91684
   A110       1.88310  -0.00000   0.00000  -0.00009  -0.00009   1.88301
   A111       1.97810  -0.00002   0.00000   0.00030   0.00030   1.97840
   A112       1.92214   0.00001   0.00000  -0.00074  -0.00074   1.92140
   A113       1.87574   0.00001   0.00000  -0.00029  -0.00029   1.87546
   A114       1.92162  -0.00000   0.00000  -0.00066  -0.00066   1.92096
   A115       1.88806  -0.00000   0.00000   0.00070   0.00070   1.88876
   A116       1.87444  -0.00000   0.00000   0.00076   0.00076   1.87520
   A117       1.87427  -0.00002   0.00000   0.00037   0.00037   1.87465
   A118       1.93867   0.00003   0.00000  -0.00048  -0.00048   1.93819
   A119       1.90928  -0.00000   0.00000   0.00017   0.00017   1.90946
   A120       2.03869  -0.00001   0.00000   0.00001   0.00001   2.03870
   A121       1.83771   0.00000   0.00000  -0.00003  -0.00003   1.83767
   A122       1.86011  -0.00000   0.00000  -0.00001  -0.00001   1.86011
   A123       1.93190  -0.00000   0.00000  -0.00046  -0.00046   1.93144
   A124       1.72577  -0.00000   0.00000   0.00043   0.00043   1.72620
   A125       1.95912  -0.00000   0.00000  -0.00005  -0.00005   1.95906
   A126       2.05664   0.00001   0.00000  -0.00013  -0.00013   2.05651
   A127       1.87779   0.00000   0.00000   0.00004   0.00004   1.87783
   A128       1.91144  -0.00000   0.00000   0.00019   0.00019   1.91163
   A129       1.87411  -0.00000   0.00000   0.00001   0.00001   1.87412
   A130       1.94918  -0.00000   0.00000   0.00006   0.00006   1.94924
   A131       1.94337   0.00000   0.00000   0.00011   0.00011   1.94348
   A132       1.89682   0.00001   0.00000   0.00001   0.00001   1.89683
   A133       1.89754  -0.00000   0.00000  -0.00014  -0.00014   1.89740
   A134       1.90152  -0.00000   0.00000  -0.00006  -0.00006   1.90146
   A135       1.86111   0.00004   0.00000  -0.00131  -0.00131   1.85980
   A136       1.96133  -0.00010   0.00000  -0.00048  -0.00048   1.96085
   A137       1.93910  -0.00000   0.00000  -0.00022  -0.00022   1.93888
   A138       1.90748   0.00004   0.00000   0.00228   0.00228   1.90977
   A139       1.90044   0.00001   0.00000  -0.00167  -0.00167   1.89876
   A140       1.89335   0.00002   0.00000   0.00135   0.00135   1.89471
   A141       1.87630  -0.00001   0.00000  -0.00005  -0.00005   1.87625
   A142       1.96608   0.00000   0.00000   0.00012   0.00012   1.96620
   A143       1.94707   0.00000   0.00000   0.00011   0.00011   1.94718
   A144       1.88919   0.00000   0.00000  -0.00009  -0.00009   1.88909
   A145       1.89820  -0.00000   0.00000  -0.00008  -0.00008   1.89813
   A146       1.88528   0.00000   0.00000  -0.00002  -0.00002   1.88526
   A147       1.94280   0.00000   0.00000   0.00011   0.00011   1.94291
   A148       1.96195   0.00000   0.00000   0.00010   0.00010   1.96204
   A149       1.87250  -0.00001   0.00000  -0.00004  -0.00004   1.87246
   A150       1.89393   0.00000   0.00000  -0.00005  -0.00005   1.89388
   A151       1.89778   0.00000   0.00000  -0.00005  -0.00005   1.89773
   A152       1.89334   0.00000   0.00000  -0.00008  -0.00008   1.89325
   A153       1.92380   0.00000   0.00000   0.00000   0.00000   1.92380
   A154       1.91397  -0.00000   0.00000  -0.00010  -0.00010   1.91388
   A155       1.94508  -0.00001   0.00000   0.00002   0.00002   1.94510
   A156       1.89223   0.00000   0.00000  -0.00003  -0.00003   1.89220
   A157       1.89368   0.00000   0.00000   0.00018   0.00018   1.89387
   A158       1.89401   0.00000   0.00000  -0.00008  -0.00008   1.89393
    D1        2.52106   0.00002   0.00000  -0.00056  -0.00056   2.52050
    D2        0.39876   0.00000   0.00000   0.00059   0.00059   0.39934
    D3       -1.71953   0.00001   0.00000   0.00120   0.00120  -1.71833
    D4        0.96336  -0.00001   0.00000   0.00271   0.00272   0.96607
    D5       -1.19795   0.00000   0.00000   0.00393   0.00393  -1.19402
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   D232      -1.04994   0.00001   0.00000  -0.00443  -0.00443  -1.05437
   D233       0.99354   0.00000   0.00000  -0.00347  -0.00347   0.99007
   D234       2.35119  -0.00004   0.00000  -0.00951  -0.00952   2.34167
   D235      -1.82509  -0.00005   0.00000  -0.00844  -0.00844  -1.83353
   D236       0.24065  -0.00003   0.00000  -0.00837  -0.00837   0.23228
   D237       0.11101   0.00000   0.00000  -0.00529  -0.00529   0.10572
   D238       2.21792   0.00000   0.00000  -0.00422  -0.00422   2.21370
   D239      -1.99953   0.00001   0.00000  -0.00415  -0.00414  -2.00367
   D240      -1.88184  -0.00000   0.00000  -0.00763  -0.00763  -1.88948
   D241       0.22507  -0.00001   0.00000  -0.00656  -0.00656   0.21851
   D242       2.29081   0.00000   0.00000  -0.00649  -0.00649   2.28432
   D243      -0.45429   0.00000   0.00000  -0.00065  -0.00065  -0.45494
   D244      -2.52838   0.00000   0.00000  -0.00068  -0.00068  -2.52906
   D245       1.62466   0.00000   0.00000  -0.00067  -0.00067   1.62400
   D246      -2.59439   0.00000   0.00000  -0.00087  -0.00087  -2.59526
   D247       1.61471   0.00000   0.00000  -0.00091  -0.00091   1.61381
   D248      -0.51543   0.00000   0.00000  -0.00089  -0.00089  -0.51632
   D249       1.62559   0.00000   0.00000  -0.00033  -0.00033   1.62526
   D250      -0.44849   0.00000   0.00000  -0.00037  -0.00037  -0.44886
   D251      -2.57864  -0.00000   0.00000  -0.00035  -0.00035  -2.57899
   D252      -1.75728  -0.00000   0.00000  -0.00017  -0.00017  -1.75745
   D253       0.33070   0.00000   0.00000  -0.00021  -0.00021   0.33049
   D254       2.44683   0.00000   0.00000  -0.00008  -0.00008   2.44675
   D255       2.55899   0.00000   0.00000  -0.00009  -0.00009   2.55891
   D256      -1.63621   0.00000   0.00000  -0.00013  -0.00013  -1.63634
   D257       0.47992   0.00000   0.00000   0.00000   0.00000   0.47992
   D258       0.39630  -0.00000   0.00000   0.00006   0.00006   0.39636
   D259       2.48428  -0.00000   0.00000   0.00002   0.00002   2.48430
   D260      -1.68277   0.00000   0.00000   0.00015   0.00015  -1.68262
         Item               Value     Threshold  Converged?
 Maximum Force            0.000149     0.000450     YES
 RMS     Force            0.000015     0.000300     YES
 Maximum Displacement     0.206131     0.001800     NO 
 RMS     Displacement     0.016239     0.001200     NO 
 Predicted change in Energy=-2.883510D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C25H39NO9
 Framework group  C1[X(C25H39NO9)]
 Deg. of freedom   216
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -0.334822   -2.496830    1.485999
      2          1           0       -0.976644   -3.085037    1.046482
      3          8           0        5.276943   -1.110231   -0.814438
      4          1           0        5.376488   -0.915416    0.135492
      5          8           0        2.179989    0.660170    1.610222
      6          8           0        0.785854    3.388250   -0.184912
      7          8           0       -1.767345   -2.588397   -0.717796
      8          1           0       -0.993231   -2.766172   -1.283951
      9          8           0        0.871486   -2.523354   -1.212099
     10          8           0       -4.646608    0.313931    1.199777
     11          8           0       -3.872691   -0.506620   -1.895496
     12          8           0        4.188446   -0.212475    1.561629
     13          7           0       -0.064527   -0.186402    1.519675
     14          6           0       -2.806175   -1.052156    0.700725
     15          1           0       -3.617877   -1.576404    0.182813
     16          1           0       -2.690416   -1.528608    1.684737
     17          6           0        0.784170    1.007790   -0.417521
     18          6           0       -0.430670   -0.229474    2.931087
     19          1           0       -1.341666   -0.832256    3.035515
     20          1           0       -0.702801    0.801423    3.220839
     21          6           0       -2.809458    0.359842   -1.649226
     22          1           0       -2.676767    1.019036   -2.534349
     23          6           0        3.183929    0.096100    0.954379
     24          6           0        2.960517    2.454750   -0.670518
     25          1           0        3.195589    2.616427    0.394069
     26          1           0        3.327767    3.341775   -1.212535
     27          6           0       -0.244300   -1.358959    0.668890
     28          6           0       -1.561222   -1.284880   -0.170002
     29          6           0       -0.650787    1.049213   -1.018511
     30          1           0       -0.489170    1.454683   -2.030022
     31          6           0        0.782180    0.850908    1.103157
     32          1           0        0.513637    1.783607    1.612927
     33          6           0        3.060844   -0.069298   -0.559819
     34          6           0        1.026681   -1.525773   -0.219295
     35          1           0        1.768506   -1.884240    0.514899
     36          6           0       -1.687661    1.983911   -0.327821
     37          1           0       -1.426617    2.215778    0.713071
     38          1           0       -1.740308    2.947175   -0.855761
     39          6           0        3.638388    1.205922   -1.202403
     40          1           0        4.723218    1.236991   -1.025330
     41          1           0        3.491613    1.125552   -2.295325
     42          6           0       -3.027555    1.237132   -0.412505
     43          1           0       -3.875176    1.924422   -0.553953
     44          6           0        1.564439   -0.236507   -0.899054
     45          1           0        1.454662   -0.357889   -1.988718
     46          6           0       -3.279020    0.389124    0.859368
     47          1           0       -2.742473    0.870083    1.700509
     48          6           0        3.903577   -1.277095   -1.026195
     49          1           0        3.552150   -2.199199   -0.528879
     50          1           0        3.749369   -1.407016   -2.110715
     51          6           0        1.452300    2.347025   -0.855000
     52          1           0        1.260288    2.427514   -1.944012
     53          6           0       -1.430967   -0.255852   -1.309208
     54          1           0       -0.979855   -0.769878   -2.171924
     55          6           0       -3.742730   -1.269808   -3.061724
     56          1           0       -4.698874   -1.792098   -3.221248
     57          1           0       -2.938686   -2.023280   -2.969424
     58          1           0       -3.535992   -0.628495   -3.943310
     59          6           0        1.272122   -3.835179   -0.874031
     60          1           0        1.177459   -4.437601   -1.789492
     61          1           0        0.645110   -4.273524   -0.080290
     62          1           0        2.325398   -3.855916   -0.541755
     63          6           0       -5.141653    1.435080    1.869503
     64          1           0       -6.201549    1.242672    2.098859
     65          1           0       -5.080846    2.358801    1.258881
     66          1           0       -4.597902    1.615527    2.820091
     67          6           0        0.712419    4.603185   -0.874053
     68          1           0        0.185103    4.486123   -1.842635
     69          1           0        1.711407    5.039606   -1.068133
     70          1           0        0.142593    5.302844   -0.243638
     71          6           0        0.637997   -0.766589    3.882503
     72          1           0        0.918712   -1.793509    3.599239
     73          1           0        0.242326   -0.784862    4.913354
     74          1           0        1.542934   -0.139846    3.866454
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.1879251           0.1082298           0.0972769
 Standard basis: def2SVPP (5D, 7F)
 There are   603 symmetry adapted cartesian basis functions of A   symmetry.
 There are   568 symmetry adapted basis functions of A   symmetry.
   568 basis functions,  1031 primitive gaussians,   603 cartesian basis functions
   134 alpha electrons      134 beta electrons
       nuclear repulsion energy      4768.4330868404 Hartrees.
 NAtoms=   74 NActive=   74 NUniq=   74 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Nuclear repulsion after empirical dispersion term =     4768.3362074441 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : C-PCM.
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : On-the-fly selection.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   74.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Chloroform, Eps=   4.711300 Eps(inf)=   2.090627
 ------------------------------------------------------------------------------
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   41616 NPrTT=  166748 LenC2=   38212 LenP2D=  100311.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   568 RedAO= T EigKep=  3.08D-04  NBF=   568
 NBsUse=   568 1.00D-06 EigRej= -1.00D+00 NBFU=   568
 Initial guess from the checkpoint file:  "checkpoint.chk"
 B after Tr=     0.000000   -0.000000   -0.000000
         Rot=    1.000000    0.000756   -0.000201   -0.000071 Ang=   0.09 deg.
 ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor= 4639 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor= 4639 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Inv3:  Mode=1 IEnd=    42570867.
 Iteration    1 A*A^-1 deviation from unit magnitude is 1.37D-14 for   3754.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.22D-15 for   3764    949.
 Iteration    1 A^-1*A deviation from unit magnitude is 1.37D-14 for   3754.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.50D-15 for   3763    259.
 Error on total polarization charges =  0.00896
 SCF Done:  E(RwB97XD) =  -1706.07877062     A.U. after    9 cycles
            NFock=  9  Conv=0.91D-08     -V/T= 2.0094
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   41616 NPrTT=  166748 LenC2=   38212 LenP2D=  100311.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8           0.000050539    0.000038699   -0.000295916
      2        1          -0.000108628   -0.000027385    0.000130987
      3        8          -0.000076887    0.000170891    0.000259007
      4        1          -0.000006765   -0.000159240   -0.000112045
      5        8           0.000116296    0.000035510    0.000003517
      6        8           0.000021761    0.000032602   -0.000004650
      7        8          -0.000233112   -0.000157527   -0.000115810
      8        1           0.000188938    0.000148405    0.000015406
      9        8           0.000134024    0.000206880    0.000197837
     10        8           0.000005053    0.000024729   -0.000013937
     11        8           0.000026479   -0.000049390   -0.000018316
     12        8          -0.000047057   -0.000067635   -0.000022658
     13        7          -0.000051760   -0.000050277    0.000005672
     14        6          -0.000014647    0.000035780    0.000132545
     15        1          -0.000007214   -0.000032037   -0.000005325
     16        1          -0.000014973    0.000026742    0.000019383
     17        6           0.000014634   -0.000013887    0.000003893
     18        6           0.000000714    0.000003766   -0.000067571
     19        1           0.000040793    0.000051195   -0.000020987
     20        1          -0.000003284   -0.000032517   -0.000009747
     21        6          -0.000011945    0.000008551    0.000063933
     22        1           0.000008021   -0.000011331   -0.000005771
     23        6          -0.000039506    0.000049980   -0.000055219
     24        6          -0.000021230    0.000007920   -0.000009648
     25        1          -0.000001892    0.000016988    0.000009181
     26        1           0.000008184   -0.000022516    0.000006862
     27        6           0.000062764    0.000051605    0.000125365
     28        6           0.000038771   -0.000002701   -0.000002664
     29        6           0.000033450   -0.000028968    0.000004004
     30        1          -0.000020319   -0.000008976   -0.000010221
     31        6           0.000061189   -0.000005803   -0.000028409
     32        1          -0.000039914   -0.000034783   -0.000001722
     33        6           0.000012476   -0.000036410   -0.000002300
     34        6           0.000027766   -0.000122216   -0.000040066
     35        1           0.000005425    0.000010549    0.000040411
     36        6          -0.000075509    0.000014542    0.000050619
     37        1          -0.000056064    0.000017646    0.000046386
     38        1           0.000003106   -0.000041234   -0.000003522
     39        6          -0.000035477    0.000010163   -0.000003525
     40        1          -0.000016036   -0.000008279    0.000014115
     41        1           0.000004292    0.000002239   -0.000005250
     42        6          -0.000003738   -0.000031742   -0.000058251
     43        1           0.000000245   -0.000000191   -0.000005516
     44        6           0.000009189   -0.000002381   -0.000023787
     45        1           0.000003425   -0.000025664   -0.000001753
     46        6          -0.000051670   -0.000021745   -0.000016759
     47        1          -0.000017990    0.000017953   -0.000004531
     48        6           0.000030146   -0.000004899   -0.000028536
     49        1           0.000032769    0.000005498   -0.000018609
     50        1           0.000067283    0.000027332   -0.000020972
     51        6           0.000026690    0.000037849    0.000001172
     52        1           0.000019545   -0.000000375   -0.000008438
     53        6           0.000005838   -0.000018173    0.000009169
     54        1           0.000016314    0.000006751    0.000017521
     55        6           0.000018402    0.000004359   -0.000051956
     56        1           0.000015812    0.000007404   -0.000003271
     57        1          -0.000022549    0.000013766    0.000018102
     58        1           0.000027160   -0.000042745    0.000018668
     59        6          -0.000247183   -0.000123492   -0.000080146
     60        1          -0.000028624    0.000025699   -0.000113643
     61        1           0.000126202    0.000101947    0.000035370
     62        1           0.000017606   -0.000028117    0.000026703
     63        6           0.000007353    0.000023148   -0.000037287
     64        1           0.000009588    0.000014544   -0.000006946
     65        1           0.000016752   -0.000051849    0.000008917
     66        1          -0.000036080    0.000014247    0.000032127
     67        6           0.000029605    0.000033270    0.000001449
     68        1           0.000003642   -0.000008090   -0.000022762
     69        1          -0.000040460   -0.000022096    0.000019036
     70        1           0.000005079    0.000008665    0.000006394
     71        6          -0.000028462    0.000001431   -0.000017064
     72        1           0.000009674   -0.000009785    0.000043575
     73        1           0.000001718    0.000011780   -0.000003048
     74        1          -0.000005737   -0.000016568    0.000011231
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000295916 RMS     0.000061368

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000232109 RMS     0.000038445
 Search for a local minimum.
 Step number  27 out of a maximum of  444
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    7    8    9   10   11
                                                     12   13   14   15   16
                                                     17   18   19   20   21
                                                     22   23   24   25   26
                                                     27
 DE= -2.74D-07 DEPred=-2.88D-06 R= 9.51D-02
 Trust test= 9.51D-02 RLast= 1.61D-01 DXMaxT set to 2.78D-01
 ITU= -1  0  0  1  0  0 -1  0  0  0  0  1  1  1  1  0  1  0  1  1
 ITU=  0  1  1  0  0  1  0
     Eigenvalues ---    0.00000   0.00056   0.00316   0.00451   0.00609
     Eigenvalues ---    0.00642   0.00664   0.00697   0.00825   0.00926
     Eigenvalues ---    0.01000   0.01212   0.01256   0.01302   0.01366
     Eigenvalues ---    0.01388   0.01418   0.01436   0.01510   0.01542
     Eigenvalues ---    0.01679   0.01729   0.02071   0.02241   0.02396
     Eigenvalues ---    0.02440   0.02549   0.02751   0.03072   0.03176
     Eigenvalues ---    0.03254   0.03352   0.03772   0.03844   0.04031
     Eigenvalues ---    0.04114   0.04124   0.04162   0.04368   0.04458
     Eigenvalues ---    0.04581   0.04605   0.04737   0.04764   0.04782
     Eigenvalues ---    0.04852   0.05001   0.05006   0.05298   0.05329
     Eigenvalues ---    0.05349   0.05394   0.05441   0.05515   0.05558
     Eigenvalues ---    0.05595   0.05610   0.05699   0.05802   0.05897
     Eigenvalues ---    0.05981   0.06060   0.06235   0.06540   0.06603
     Eigenvalues ---    0.06908   0.07101   0.07152   0.07265   0.07318
     Eigenvalues ---    0.07531   0.07706   0.07857   0.07974   0.08130
     Eigenvalues ---    0.08347   0.08455   0.08724   0.08918   0.09019
     Eigenvalues ---    0.09243   0.09793   0.09927   0.09950   0.09980
     Eigenvalues ---    0.10056   0.10179   0.10234   0.10436   0.10480
     Eigenvalues ---    0.10481   0.10517   0.10532   0.10772   0.10834
     Eigenvalues ---    0.11118   0.11499   0.11932   0.12229   0.12761
     Eigenvalues ---    0.13187   0.13499   0.14230   0.14503   0.15004
     Eigenvalues ---    0.15199   0.15688   0.15913   0.15961   0.15978
     Eigenvalues ---    0.15997   0.16000   0.16000   0.16002   0.16002
     Eigenvalues ---    0.16014   0.16027   0.16121   0.16166   0.16278
     Eigenvalues ---    0.16417   0.16518   0.16694   0.17545   0.18053
     Eigenvalues ---    0.18484   0.18843   0.19230   0.21127   0.21539
     Eigenvalues ---    0.22412   0.23087   0.23400   0.24126   0.24396
     Eigenvalues ---    0.24588   0.24892   0.25090   0.25126   0.25596
     Eigenvalues ---    0.25797   0.25883   0.26019   0.26300   0.26403
     Eigenvalues ---    0.26922   0.27044   0.27784   0.27947   0.28154
     Eigenvalues ---    0.28368   0.28854   0.29112   0.29694   0.29895
     Eigenvalues ---    0.30426   0.31105   0.32494   0.32664   0.34352
     Eigenvalues ---    0.34942   0.36982   0.38160   0.39546   0.39667
     Eigenvalues ---    0.40444   0.40825   0.41544   0.42000   0.42173
     Eigenvalues ---    0.42491   0.42717   0.43968   0.44609   0.45601
     Eigenvalues ---    0.48954   0.51229   0.51316   0.51376   0.51384
     Eigenvalues ---    0.51390   0.51395   0.51438   0.51517   0.51962
     Eigenvalues ---    0.53286   0.53320   0.53350   0.53376   0.53382
     Eigenvalues ---    0.53391   0.53417   0.53433   0.53463   0.53594
     Eigenvalues ---    0.53824   0.54203   0.54384   0.55115   0.55419
     Eigenvalues ---    0.55432   0.55447   0.55460   0.55478   0.55496
     Eigenvalues ---    0.55502   0.55508   0.55582   0.55631   0.55648
     Eigenvalues ---    0.55941   0.59792   0.96646   1.00121   1.00933
     Eigenvalues ---    1.20150
 Eigenvalue     1 is   2.92D-07 Eigenvector:
                          D26       D25       D24       D17       D16
   1                   -0.50326  -0.49293  -0.48367  -0.18803  -0.18764
                          D15       D14       D13       D12       D21
   1                   -0.18408  -0.15261  -0.14603  -0.14309  -0.12266
 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:    27   26   25   24   23   22   21   20   19   18
 RFO step:  Lambda=-2.98071786D-06.
 DIIS inversion failure, remove point  10.
 DIIS inversion failure, remove point   9.
 DIIS inversion failure, remove point   8.
 DIIS inversion failure, remove point   7.
 RFO-DIIS uses    6 points instead of   10
 DidBck=T Rises=F RFO-DIIS coefs:    0.54383    0.29574    0.65777   -0.30780   -0.20106
                  RFO-DIIS coefs:    0.01150    0.00000    0.00000    0.00000    0.00000
 Iteration  1 RMS(Cart)=  0.00521595 RMS(Int)=  0.00007533
 Iteration  2 RMS(Cart)=  0.00007821 RMS(Int)=  0.00000011
 Iteration  3 RMS(Cart)=  0.00000001 RMS(Int)=  0.00000011
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.84294  -0.00016  -0.00025  -0.00005  -0.00030   1.84265
    R2        2.65277   0.00008  -0.00004   0.00005   0.00002   2.65279
    R3        1.84210  -0.00018  -0.00016  -0.00004  -0.00020   1.84190
    R4        2.64482   0.00013   0.00007   0.00008   0.00015   2.64497
    R5        2.50430   0.00007   0.00012   0.00000   0.00012   2.50442
    R6        2.83293  -0.00004   0.00003  -0.00011  -0.00008   2.83285
    R7        2.65728   0.00002  -0.00003   0.00001  -0.00003   2.65725
    R8        2.64317  -0.00000  -0.00000  -0.00001  -0.00001   2.64316
    R9        1.84322  -0.00023  -0.00033  -0.00006  -0.00039   1.84283
   R10        2.70021   0.00010   0.00008   0.00008   0.00016   2.70036
   R11        2.67576  -0.00010  -0.00044  -0.00014  -0.00058   2.67518
   R12        2.66959   0.00015  -0.00014   0.00013  -0.00002   2.66957
   R13        2.66701   0.00002   0.00001   0.00002   0.00003   2.66704
   R14        2.63925  -0.00000   0.00001  -0.00001   0.00000   2.63925
   R15        2.63335   0.00003   0.00003  -0.00001   0.00002   2.63337
   R16        2.64523   0.00002   0.00000   0.00000   0.00001   2.64524
   R17        2.29353   0.00003   0.00001   0.00000   0.00001   2.29354
   R18        2.75667  -0.00002  -0.00003  -0.00005  -0.00009   2.75658
   R19        2.75864  -0.00004  -0.00000  -0.00007  -0.00008   2.75856
   R20        2.64994  -0.00001   0.00001   0.00001   0.00003   2.64997
   R21        2.07175  -0.00001  -0.00001   0.00000  -0.00000   2.07175
   R22        2.07757   0.00004   0.00006  -0.00001   0.00005   2.07762
   R23        2.90443  -0.00002  -0.00003   0.00002  -0.00001   2.90442
   R24        2.88209  -0.00004  -0.00005  -0.00002  -0.00007   2.88202
   R25        2.94094  -0.00015  -0.00016  -0.00012  -0.00028   2.94066
   R26        2.88892  -0.00007  -0.00006   0.00002  -0.00004   2.88888
   R27        2.92082   0.00000  -0.00009  -0.00005  -0.00014   2.92068
   R28        2.94660  -0.00007  -0.00008  -0.00006  -0.00014   2.94646
   R29        2.07368   0.00006   0.00004   0.00002   0.00006   2.07374
   R30        2.08792  -0.00000   0.00001   0.00001   0.00001   2.08793
   R31        2.88809   0.00003   0.00002  -0.00000   0.00002   2.88811
   R32        2.10056   0.00001  -0.00001   0.00001   0.00000   2.10056
   R33        2.89485   0.00002  -0.00003  -0.00002  -0.00005   2.89480
   R34        2.92446   0.00002  -0.00001  -0.00001  -0.00002   2.92444
   R35        2.88782  -0.00005   0.00006  -0.00001   0.00005   2.88787
   R36        2.08277   0.00002   0.00002   0.00001   0.00003   2.08280
   R37        2.08339   0.00003   0.00001   0.00001   0.00002   2.08341
   R38        2.86715   0.00002   0.00008   0.00003   0.00011   2.86726
   R39        2.87857   0.00002   0.00005   0.00004   0.00009   2.87866
   R40        2.95397  -0.00002  -0.00024   0.00003  -0.00021   2.95376
   R41        2.94706  -0.00009  -0.00043  -0.00008  -0.00051   2.94655
   R42        2.91144   0.00007   0.00010   0.00004   0.00014   2.91158
   R43        2.08186   0.00001  -0.00002   0.00001  -0.00002   2.08184
   R44        2.94326  -0.00011  -0.00007  -0.00004  -0.00011   2.94315
   R45        2.92534  -0.00004  -0.00010   0.00002  -0.00009   2.92525
   R46        2.07174  -0.00003  -0.00003  -0.00003  -0.00005   2.07169
   R47        2.91083  -0.00000  -0.00006  -0.00001  -0.00007   2.91076
   R48        2.91672  -0.00000  -0.00007  -0.00002  -0.00009   2.91662
   R49        2.91929  -0.00009  -0.00003  -0.00002  -0.00005   2.91924
   R50        2.08543   0.00001   0.00011   0.00002   0.00012   2.08555
   R51        2.93575   0.00005  -0.00015  -0.00001  -0.00016   2.93559
   R52        2.07471   0.00006   0.00002   0.00003   0.00005   2.07476
   R53        2.07816   0.00003   0.00004   0.00000   0.00004   2.07820
   R54        2.90315   0.00003   0.00006   0.00006   0.00012   2.90328
   R55        2.07799   0.00002   0.00003   0.00000   0.00004   2.07803
   R56        2.08939   0.00000  -0.00000   0.00000  -0.00000   2.08939
   R57        2.07942  -0.00000  -0.00001  -0.00000  -0.00001   2.07941
   R58        2.92756   0.00007   0.00006   0.00000   0.00006   2.92762
   R59        2.08226   0.00002   0.00001   0.00001   0.00002   2.08228
   R60        2.09301   0.00000  -0.00005   0.00002  -0.00004   2.09298
   R61        2.08821   0.00000   0.00006   0.00001   0.00007   2.08828
   R62        2.08457   0.00002  -0.00001   0.00000  -0.00000   2.08457
   R63        2.09521   0.00001   0.00002   0.00002   0.00004   2.09524
   R64        2.08042  -0.00002   0.00001  -0.00001  -0.00000   2.08042
   R65        2.08080   0.00002   0.00000   0.00000   0.00000   2.08080
   R66        2.08960   0.00002   0.00001   0.00002   0.00003   2.08963
   R67        2.09684   0.00005   0.00004   0.00002   0.00005   2.09690
   R68        2.07865   0.00010   0.00010   0.00005   0.00015   2.07880
   R69        2.08326   0.00012   0.00029   0.00007   0.00036   2.08361
   R70        2.08747   0.00000   0.00002   0.00001   0.00003   2.08749
   R71        2.08128   0.00002   0.00001   0.00000   0.00001   2.08129
   R72        2.09565   0.00005   0.00004   0.00003   0.00006   2.09572
   R73        2.09738   0.00005   0.00003   0.00002   0.00006   2.09743
   R74        2.09574   0.00003   0.00000   0.00001   0.00002   2.09576
   R75        2.09249   0.00004   0.00003   0.00002   0.00005   2.09254
   R76        2.08011   0.00001   0.00001  -0.00001   0.00001   2.08012
   R77        2.08179  -0.00004  -0.00002  -0.00001  -0.00002   2.08177
   R78        2.08688   0.00001   0.00001  -0.00000   0.00000   2.08688
   R79        2.08039   0.00002   0.00003  -0.00000   0.00003   2.08042
    A1        1.84315   0.00008   0.00024   0.00013   0.00037   1.84352
    A2        1.84572   0.00013   0.00022   0.00014   0.00036   1.84608
    A3        2.20574  -0.00001   0.00006   0.00000   0.00006   2.20580
    A4        2.01892  -0.00002   0.00007  -0.00001   0.00006   2.01898
    A5        1.84866   0.00005   0.00054   0.00009   0.00063   1.84929
    A6        2.04357  -0.00004   0.00114   0.00002   0.00116   2.04473
    A7        2.00024  -0.00002  -0.00002  -0.00003  -0.00005   2.00019
    A8        1.99918   0.00003   0.00003  -0.00001   0.00002   1.99921
    A9        2.10512   0.00002  -0.00003  -0.00001  -0.00004   2.10508
   A10        2.04967  -0.00002   0.00012   0.00005   0.00016   2.04983
   A11        2.08911   0.00001  -0.00010  -0.00005  -0.00015   2.08896
   A12        1.86873   0.00000   0.00013   0.00001   0.00013   1.86887
   A13        1.83349  -0.00002  -0.00005  -0.00006  -0.00010   1.83339
   A14        1.84574   0.00002   0.00009  -0.00006   0.00003   1.84577
   A15        1.93495   0.00003   0.00009   0.00002   0.00011   1.93505
   A16        1.92739   0.00000  -0.00003   0.00003   0.00000   1.92740
   A17        2.04110  -0.00004  -0.00020   0.00004  -0.00016   2.04094
   A18        1.96672  -0.00003  -0.00019  -0.00002  -0.00021   1.96651
   A19        1.94613   0.00003   0.00004  -0.00005  -0.00000   1.94613
   A20        1.83784  -0.00003   0.00007  -0.00004   0.00003   1.83786
   A21        1.80076   0.00000  -0.00003   0.00005   0.00001   1.80077
   A22        1.94742   0.00000   0.00001  -0.00001   0.00000   1.94742
   A23        1.96895   0.00002   0.00010   0.00008   0.00017   1.96912
   A24        1.89301   0.00001   0.00004   0.00002   0.00006   1.89307
   A25        1.86294  -0.00003  -0.00007  -0.00002  -0.00009   1.86285
   A26        2.02327   0.00001  -0.00004  -0.00009  -0.00013   2.02314
   A27        1.85782  -0.00000   0.00005   0.00001   0.00006   1.85788
   A28        1.90520   0.00002   0.00010   0.00003   0.00013   1.90534
   A29        1.91440  -0.00001  -0.00008   0.00005  -0.00003   1.91436
   A30        1.89557  -0.00004  -0.00014   0.00001  -0.00013   1.89544
   A31        1.97157   0.00002   0.00008   0.00002   0.00010   1.97168
   A32        2.06132   0.00004   0.00021  -0.00002   0.00018   2.06150
   A33        1.89677   0.00002  -0.00003   0.00003  -0.00000   1.89677
   A34        1.88027   0.00002  -0.00005  -0.00004  -0.00009   1.88018
   A35        1.74902  -0.00005  -0.00007  -0.00000  -0.00007   1.74895
   A36        2.08015   0.00009   0.00001   0.00003   0.00005   2.08020
   A37        2.06624  -0.00001   0.00001   0.00003   0.00004   2.06628
   A38        2.13519  -0.00008  -0.00004  -0.00007  -0.00010   2.13509
   A39        1.86064   0.00001   0.00002   0.00002   0.00004   1.86069
   A40        1.94342  -0.00001  -0.00001  -0.00000  -0.00001   1.94341
   A41        1.91615  -0.00001   0.00001  -0.00005  -0.00004   1.91611
   A42        1.91885   0.00000  -0.00009   0.00002  -0.00007   1.91877
   A43        1.90411  -0.00000   0.00003   0.00001   0.00004   1.90415
   A44        1.91952   0.00001   0.00003   0.00001   0.00004   1.91956
   A45        1.89629   0.00006   0.00019   0.00015   0.00033   1.89663
   A46        1.87178   0.00002   0.00023   0.00012   0.00035   1.87213
   A47        1.87272  -0.00006  -0.00034  -0.00019  -0.00053   1.87219
   A48        1.95892  -0.00006   0.00006   0.00004   0.00010   1.95902
   A49        1.89386   0.00000  -0.00039  -0.00005  -0.00043   1.89343
   A50        1.96711   0.00004   0.00025  -0.00008   0.00017   1.96729
   A51        1.81159   0.00003   0.00017   0.00009   0.00026   1.81186
   A52        1.85880   0.00004   0.00003   0.00001   0.00004   1.85884
   A53        1.91562  -0.00002  -0.00010   0.00001  -0.00009   1.91553
   A54        1.96660  -0.00008  -0.00032  -0.00003  -0.00036   1.96625
   A55        1.96736   0.00003   0.00002  -0.00006  -0.00003   1.96733
   A56        1.93611   0.00001   0.00020  -0.00001   0.00018   1.93630
   A57        1.80195   0.00002   0.00010  -0.00002   0.00009   1.80203
   A58        2.04716  -0.00013  -0.00010  -0.00007  -0.00016   2.04700
   A59        2.11154   0.00005  -0.00011  -0.00004  -0.00015   2.11139
   A60        1.85871   0.00004   0.00013   0.00010   0.00022   1.85894
   A61        1.78422  -0.00002  -0.00001   0.00003   0.00002   1.78423
   A62        1.82730   0.00005   0.00004   0.00003   0.00007   1.82736
   A63        1.94810  -0.00002   0.00019  -0.00008   0.00011   1.94821
   A64        1.92655   0.00001  -0.00009   0.00001  -0.00008   1.92647
   A65        1.75114  -0.00001  -0.00002  -0.00019  -0.00021   1.75092
   A66        1.95213   0.00001  -0.00006   0.00006   0.00000   1.95213
   A67        1.92124   0.00002  -0.00004   0.00019   0.00016   1.92140
   A68        1.95578  -0.00002   0.00002  -0.00002   0.00001   1.95579
   A69        1.86874   0.00001  -0.00003  -0.00003  -0.00006   1.86868
   A70        1.88346   0.00000  -0.00016  -0.00002  -0.00018   1.88328
   A71        1.91752  -0.00004   0.00010  -0.00005   0.00005   1.91757
   A72        1.94069   0.00000   0.00015   0.00007   0.00022   1.94091
   A73        1.89313   0.00000   0.00016   0.00006   0.00022   1.89335
   A74        1.95826   0.00002  -0.00021  -0.00003  -0.00024   1.95802
   A75        1.96640  -0.00014   0.00112  -0.00032   0.00080   1.96720
   A76        1.88736  -0.00001  -0.00023   0.00004  -0.00019   1.88717
   A77        1.89213   0.00014  -0.00033   0.00029  -0.00004   1.89209
   A78        1.77591   0.00000  -0.00059  -0.00003  -0.00062   1.77529
   A79        2.02922   0.00001   0.00011   0.00014   0.00025   2.02948
   A80        1.90497  -0.00001  -0.00015  -0.00015  -0.00031   1.90467
   A81        1.97022  -0.00001  -0.00008   0.00001  -0.00007   1.97015
   A82        1.92265   0.00000  -0.00009  -0.00004  -0.00013   1.92252
   A83        1.83844  -0.00004  -0.00010  -0.00004  -0.00014   1.83830
   A84        1.85620   0.00000   0.00008   0.00003   0.00011   1.85631
   A85        1.94152   0.00004   0.00012   0.00001   0.00013   1.94165
   A86        1.93646   0.00001   0.00008   0.00002   0.00010   1.93656
   A87        1.94729  -0.00002  -0.00003  -0.00000  -0.00003   1.94726
   A88        1.94020  -0.00000   0.00001  -0.00002  -0.00001   1.94019
   A89        1.92522   0.00001  -0.00005   0.00001  -0.00003   1.92518
   A90        1.90299   0.00001   0.00006   0.00001   0.00006   1.90305
   A91        1.87802   0.00000   0.00000  -0.00002  -0.00002   1.87800
   A92        1.86731  -0.00000   0.00001   0.00002   0.00004   1.86735
   A93        1.77084   0.00001  -0.00003   0.00004   0.00002   1.77085
   A94        1.94291  -0.00002  -0.00003  -0.00003  -0.00006   1.94286
   A95        1.95242   0.00002   0.00004  -0.00004   0.00001   1.95243
   A96        1.95552  -0.00001   0.00006  -0.00000   0.00005   1.95557
   A97        1.94163  -0.00002   0.00002   0.00001   0.00003   1.94167
   A98        1.89905   0.00001  -0.00006   0.00001  -0.00005   1.89901
   A99        1.91107  -0.00001   0.00006  -0.00006   0.00000   1.91107
   A100       1.93589  -0.00002  -0.00004  -0.00010  -0.00014   1.93575
   A101       1.92461   0.00000   0.00021   0.00004   0.00025   1.92486
   A102       1.90640   0.00001  -0.00060  -0.00008  -0.00068   1.90571
   A103       1.90273   0.00001   0.00013   0.00003   0.00016   1.90289
   A104       1.88262   0.00002   0.00023   0.00018   0.00041   1.88303
   A105       1.84956  -0.00002  -0.00004   0.00000  -0.00004   1.84952
   A106       1.96543   0.00000   0.00002  -0.00003  -0.00000   1.96543
   A107       1.88534   0.00001   0.00001  -0.00002  -0.00001   1.88533
   A108       1.96229   0.00004   0.00013  -0.00002   0.00011   1.96240
   A109       1.91684  -0.00003  -0.00014   0.00002  -0.00012   1.91671
   A110       1.88301  -0.00000   0.00001   0.00004   0.00005   1.88306
   A111       1.97840  -0.00008  -0.00014   0.00001  -0.00013   1.97827
   A112       1.92140   0.00004   0.00020   0.00018   0.00038   1.92178
   A113       1.87546   0.00008   0.00015   0.00007   0.00022   1.87568
   A114       1.92096  -0.00000   0.00018  -0.00003   0.00016   1.92112
   A115       1.88876  -0.00003  -0.00019  -0.00014  -0.00033   1.88843
   A116       1.87520  -0.00001  -0.00022  -0.00010  -0.00032   1.87488
   A117       1.87465  -0.00003  -0.00018  -0.00009  -0.00027   1.87438
   A118       1.93819   0.00004   0.00024   0.00008   0.00032   1.93851
   A119       1.90946  -0.00001  -0.00009   0.00004  -0.00006   1.90940
   A120       2.03870  -0.00001   0.00002  -0.00006  -0.00004   2.03865
   A121       1.83767   0.00000  -0.00001   0.00001   0.00000   1.83768
   A122       1.86011   0.00001  -0.00000   0.00002   0.00002   1.86013
   A123       1.93144   0.00002   0.00023  -0.00000   0.00023   1.93167
   A124       1.72620  -0.00002  -0.00020  -0.00003  -0.00023   1.72597
   A125       1.95906   0.00001   0.00007  -0.00007  -0.00001   1.95905
   A126       2.05651  -0.00002   0.00002   0.00007   0.00009   2.05660
   A127       1.87783   0.00001  -0.00005   0.00004  -0.00001   1.87782
   A128       1.91163  -0.00000  -0.00006  -0.00002  -0.00008   1.91155
   A129       1.87412  -0.00000   0.00001  -0.00004  -0.00003   1.87409
   A130       1.94924  -0.00003  -0.00003  -0.00004  -0.00007   1.94917
   A131       1.94348  -0.00002  -0.00005  -0.00000  -0.00005   1.94343
   A132       1.89683   0.00002  -0.00001   0.00005   0.00004   1.89687
   A133       1.89740   0.00001   0.00005   0.00001   0.00006   1.89746
   A134       1.90146   0.00003   0.00003   0.00003   0.00006   1.90151
   A135       1.85980   0.00014   0.00034   0.00030   0.00064   1.86044
   A136       1.96085  -0.00020   0.00031  -0.00043  -0.00012   1.96073
   A137       1.93888  -0.00003   0.00007  -0.00004   0.00003   1.93891
   A138       1.90977  -0.00000  -0.00078  -0.00006  -0.00084   1.90892
   A139       1.89876   0.00002   0.00053   0.00006   0.00059   1.89935
   A140       1.89471   0.00008  -0.00045   0.00018  -0.00028   1.89443
   A141       1.87625   0.00000   0.00004  -0.00005  -0.00001   1.87625
   A142       1.96620  -0.00002  -0.00005   0.00001  -0.00004   1.96616
   A143       1.94718  -0.00002  -0.00004  -0.00000  -0.00005   1.94714
   A144       1.88909   0.00001   0.00003   0.00002   0.00005   1.88914
   A145       1.89813   0.00001   0.00003   0.00001   0.00004   1.89816
   A146       1.88526   0.00001   0.00000   0.00001   0.00002   1.88527
   A147       1.94291  -0.00001  -0.00005   0.00000  -0.00005   1.94286
   A148       1.96204  -0.00003  -0.00003   0.00000  -0.00002   1.96202
   A149       1.87246   0.00001   0.00004  -0.00007  -0.00003   1.87243
   A150       1.89388   0.00001   0.00001   0.00002   0.00003   1.89392
   A151       1.89773   0.00001   0.00001   0.00002   0.00003   1.89776
   A152       1.89325   0.00001   0.00002   0.00002   0.00004   1.89329
   A153       1.92380   0.00003   0.00002  -0.00000   0.00001   1.92381
   A154       1.91388  -0.00001   0.00004  -0.00001   0.00003   1.91391
   A155       1.94510  -0.00001   0.00000  -0.00001  -0.00001   1.94509
   A156       1.89220  -0.00001  -0.00001   0.00003   0.00002   1.89221
   A157       1.89387  -0.00001  -0.00007  -0.00001  -0.00009   1.89378
   A158       1.89393   0.00001   0.00002   0.00001   0.00003   1.89397
    D1        2.52050   0.00001   0.00001   0.00084   0.00085   2.52135
    D2        0.39934   0.00004  -0.00030   0.00063   0.00033   0.39967
    D3       -1.71833   0.00001  -0.00053   0.00076   0.00023  -1.71810
    D4        0.96607  -0.00001  -0.00090  -0.00029  -0.00119   0.96489
    D5       -1.19402   0.00002  -0.00119  -0.00040  -0.00158  -1.19561
    D6        3.05211  -0.00004  -0.00112  -0.00041  -0.00153   3.05058
    D7       -2.90970  -0.00002  -0.00047  -0.00020  -0.00066  -2.91036
    D8        0.29127   0.00001  -0.00022  -0.00013  -0.00035   0.29092
    D9        1.66585   0.00001   0.00019   0.00022   0.00041   1.66626
   D10       -0.51669  -0.00001   0.00019   0.00019   0.00038  -0.51631
   D11       -2.58243   0.00002   0.00021   0.00031   0.00052  -2.58190
   D12       -2.58935  -0.00000  -0.00164  -0.00009  -0.00173  -2.59109
   D13        1.44516   0.00001  -0.00170  -0.00001  -0.00171   1.44345
   D14       -0.60325  -0.00002  -0.00179  -0.00011  -0.00190  -0.60515
   D15        1.03790  -0.00001  -0.00223   0.00009  -0.00214   1.03576
   D16       -1.09112  -0.00000  -0.00220   0.00006  -0.00214  -1.09326
   D17        3.11219  -0.00000  -0.00223   0.00008  -0.00215   3.11004
   D18        3.13517  -0.00000  -0.00246   0.00033  -0.00213   3.13304
   D19       -1.06879  -0.00006  -0.00273   0.00034  -0.00239  -1.07118
   D20        1.02826  -0.00004  -0.00253   0.00034  -0.00219   1.02607
   D21       -1.59355   0.00003   0.00601  -0.00034   0.00567  -1.58788
   D22        0.35526  -0.00005   0.00574  -0.00052   0.00522   0.36049
   D23        2.41853   0.00001   0.00525  -0.00052   0.00473   2.42326
   D24       -3.04075  -0.00005   0.02791  -0.00015   0.02775  -3.01299
   D25        1.15115  -0.00002   0.02847  -0.00002   0.02844   1.17959
   D26       -0.97516   0.00004   0.02879   0.00007   0.02886  -0.94630
   D27        2.73785  -0.00002  -0.00006   0.00009   0.00003   2.73788
   D28       -1.39320   0.00001   0.00008   0.00005   0.00014  -1.39307
   D29        0.68442   0.00001   0.00012   0.00008   0.00019   0.68461
   D30       -3.11709   0.00000  -0.00009   0.00006  -0.00003  -3.11711
   D31        1.08643  -0.00001  -0.00012   0.00006  -0.00006   1.08638
   D32       -1.03750   0.00001  -0.00006   0.00004  -0.00001  -1.03751
   D33        0.97507  -0.00001  -0.00060   0.00028  -0.00033   0.97475
   D34        3.08062  -0.00001  -0.00068   0.00033  -0.00035   3.08028
   D35       -1.17108  -0.00003  -0.00056   0.00034  -0.00023  -1.17130
   D36       -2.99653   0.00000  -0.00072   0.00047  -0.00025  -2.99678
   D37        1.20880  -0.00000  -0.00070   0.00046  -0.00024   1.20856
   D38       -0.92129   0.00000  -0.00068   0.00046  -0.00023  -0.92152
   D39       -0.65122   0.00000   0.00124  -0.00004   0.00120  -0.65002
   D40       -2.64674   0.00002   0.00120  -0.00005   0.00115  -2.64559
   D41        1.49837   0.00005   0.00138  -0.00004   0.00134   1.49971
   D42        2.78868  -0.00000   0.00130   0.00003   0.00132   2.79001
   D43        0.79317   0.00001   0.00125   0.00001   0.00127   0.79444
   D44       -1.34491   0.00004   0.00144   0.00003   0.00146  -1.34344
   D45       -0.34942  -0.00004  -0.00063  -0.00023  -0.00085  -0.35027
   D46        1.71751  -0.00001  -0.00019   0.00005  -0.00014   1.71737
   D47       -2.38022   0.00000  -0.00011  -0.00006  -0.00017  -2.38038
   D48        2.48718  -0.00004  -0.00065  -0.00027  -0.00092   2.48626
   D49       -1.72908  -0.00001  -0.00021   0.00000  -0.00021  -1.72929
   D50        0.45638   0.00000  -0.00013  -0.00010  -0.00024   0.45614
   D51        1.24159   0.00000   0.00067   0.00005   0.00072   1.24231
   D52       -2.87334   0.00001   0.00065   0.00005   0.00070  -2.87265
   D53       -0.68707   0.00002   0.00061   0.00022   0.00083  -0.68624
   D54       -1.60453  -0.00001   0.00072   0.00010   0.00082  -1.60371
   D55        0.56372   0.00001   0.00070   0.00010   0.00080   0.56451
   D56        2.74999   0.00001   0.00066   0.00027   0.00093   2.75092
   D57       -0.57686  -0.00000  -0.00039  -0.00015  -0.00054  -0.57740
   D58       -2.58066  -0.00003  -0.00037  -0.00020  -0.00057  -2.58123
   D59        1.49480   0.00001  -0.00039  -0.00011  -0.00050   1.49430
   D60        1.43599   0.00001  -0.00022  -0.00016  -0.00038   1.43561
   D61       -0.56780  -0.00002  -0.00020  -0.00021  -0.00042  -0.56822
   D62       -2.77553   0.00002  -0.00022  -0.00012  -0.00034  -2.77588
   D63       -2.61675   0.00001  -0.00035  -0.00006  -0.00041  -2.61716
   D64        1.66264  -0.00002  -0.00033  -0.00012  -0.00045   1.66220
   D65       -0.54508   0.00002  -0.00035  -0.00002  -0.00038  -0.54546
   D66        0.70672   0.00002   0.00028   0.00004   0.00031   0.70703
   D67       -1.44740   0.00001   0.00020   0.00008   0.00027  -1.44712
   D68        2.73900   0.00001   0.00019   0.00003   0.00022   2.73921
   D69       -1.30920   0.00000   0.00009   0.00004   0.00014  -1.30906
   D70        2.81988  -0.00001   0.00001   0.00009   0.00010   2.81997
   D71        0.72308  -0.00001   0.00001   0.00004   0.00004   0.72312
   D72        2.73989  -0.00001   0.00017  -0.00005   0.00012   2.74000
   D73        0.58577  -0.00002   0.00009  -0.00001   0.00008   0.58585
   D74       -1.51102  -0.00002   0.00008  -0.00006   0.00002  -1.51100
   D75        2.86076  -0.00002  -0.00049   0.00001  -0.00048   2.86028
   D76        0.82353  -0.00001  -0.00067  -0.00007  -0.00073   0.82280
   D77       -1.44543  -0.00001  -0.00048   0.00001  -0.00047  -1.44590
   D78       -1.40687  -0.00002  -0.00062   0.00002  -0.00060  -1.40747
   D79        2.83909  -0.00001  -0.00080  -0.00005  -0.00085   2.83823
   D80        0.57012  -0.00000  -0.00062   0.00003  -0.00059   0.56954
   D81        0.73417   0.00001  -0.00044   0.00006  -0.00037   0.73379
   D82       -1.30306   0.00002  -0.00062  -0.00001  -0.00063  -1.30369
   D83        2.71116   0.00002  -0.00043   0.00007  -0.00036   2.71080
   D84        3.02919   0.00003  -0.00009  -0.00010  -0.00019   3.02900
   D85        0.84894   0.00004  -0.00023  -0.00005  -0.00028   0.84866
   D86       -1.31813   0.00001  -0.00015  -0.00034  -0.00050  -1.31862
   D87        0.92795   0.00001  -0.00002  -0.00006  -0.00008   0.92786
   D88       -1.25230   0.00001  -0.00016  -0.00001  -0.00017  -1.25248
   D89        2.86381  -0.00001  -0.00009  -0.00030  -0.00039   2.86342
   D90       -1.19064  -0.00002  -0.00012  -0.00018  -0.00030  -1.19094
   D91        2.91229  -0.00001  -0.00026  -0.00013  -0.00039   2.91191
   D92        0.74522  -0.00004  -0.00019  -0.00042  -0.00060   0.74462
   D93        2.90978   0.00001  -0.00005  -0.00000  -0.00005   2.90972
   D94       -1.26819   0.00000  -0.00079  -0.00020  -0.00099  -1.26918
   D95        0.81620   0.00001  -0.00038  -0.00002  -0.00041   0.81579
   D96       -1.25813  -0.00001  -0.00028  -0.00002  -0.00030  -1.25844
   D97        0.84708  -0.00002  -0.00102  -0.00022  -0.00124   0.84584
   D98        2.93148  -0.00001  -0.00061  -0.00004  -0.00066   2.93082
   D99        0.84581   0.00001  -0.00024   0.00003  -0.00020   0.84561
   D100       2.95103  -0.00000  -0.00097  -0.00017  -0.00114   2.94989
   D101      -1.24776   0.00001  -0.00057   0.00001  -0.00056  -1.24832
   D102       1.17878  -0.00005  -0.00018  -0.00004  -0.00022   1.17856
   D103      -2.91463  -0.00004   0.00000  -0.00005  -0.00004  -2.91467
   D104      -0.85507  -0.00003   0.00001  -0.00004  -0.00003  -0.85510
   D105      -0.96028   0.00000   0.00000   0.00002   0.00002  -0.96026
   D106       1.22950   0.00002   0.00019   0.00001   0.00020   1.22970
   D107      -2.99413   0.00003   0.00019   0.00001   0.00021  -2.99392
   D108      -2.97810  -0.00001  -0.00002  -0.00008  -0.00011  -2.97821
   D109      -0.78832   0.00000   0.00016  -0.00009   0.00007  -0.78825
   D110       1.27124   0.00001   0.00017  -0.00009   0.00008   1.27132
   D111      -1.02737  -0.00002   0.00059   0.00011   0.00070  -1.02668
   D112      -3.10922  -0.00003   0.00057   0.00008   0.00065  -3.10857
   D113       1.07657  -0.00002   0.00051   0.00009   0.00059   1.07716
   D114       1.11582   0.00002   0.00070   0.00010   0.00080   1.11662
   D115      -0.96603   0.00001   0.00068   0.00007   0.00075  -0.96528
   D116      -3.06343   0.00001   0.00062   0.00008   0.00069  -3.06273
   D117      -3.13805   0.00002   0.00077   0.00016   0.00093  -3.13712
   D118       1.06329   0.00001   0.00075   0.00013   0.00088   1.06417
   D119      -1.03411   0.00002   0.00069   0.00014   0.00083  -1.03329
   D120       3.06745   0.00004   0.00038  -0.00007   0.00031   3.06775
   D121      -1.13262   0.00003   0.00042  -0.00006   0.00036  -1.13226
   D122       0.99623   0.00005   0.00035  -0.00009   0.00026   0.99649
   D123      -1.11087   0.00001   0.00023  -0.00002   0.00021  -1.11066
   D124       0.97225  -0.00000   0.00027  -0.00001   0.00026   0.97251
   D125       3.10109   0.00002   0.00020  -0.00004   0.00016   3.10126
   D126       0.85790   0.00002   0.00013  -0.00005   0.00008   0.85798
   D127       2.94102   0.00001   0.00017  -0.00004   0.00013   2.94115
   D128      -1.21332   0.00003   0.00010  -0.00007   0.00003  -1.21329
   D129      -0.89640  -0.00004  -0.00051   0.00003  -0.00048  -0.89688
   D130      -3.06655  -0.00002  -0.00052  -0.00003  -0.00055  -3.06710
   D131       1.20175  -0.00001  -0.00037   0.00003  -0.00034   1.20141
   D132      -3.05022  -0.00003  -0.00042   0.00006  -0.00036  -3.05059
   D133       1.06281  -0.00001  -0.00044  -0.00000  -0.00044   1.06238
   D134      -0.95208   0.00000  -0.00029   0.00006  -0.00022  -0.95230
   D135       1.25151  -0.00003  -0.00034   0.00004  -0.00030   1.25121
   D136      -0.91864  -0.00001  -0.00036  -0.00002  -0.00037  -0.91901
   D137      -2.93353  -0.00000  -0.00021   0.00005  -0.00016  -2.93369
   D138       1.56908  -0.00000   0.00017   0.00006   0.00023   1.56931
   D139      -0.52152  -0.00001   0.00010   0.00000   0.00010  -0.52142
   D140      -2.66159  -0.00002   0.00040   0.00008   0.00048  -2.66111
   D141      -1.51116   0.00002   0.00043   0.00012   0.00055  -1.51061
   D142       2.68142   0.00001   0.00036   0.00006   0.00042   2.68184
   D143       0.54136   0.00000   0.00066   0.00014   0.00080   0.54216
   D144       1.17318  -0.00000   0.00014  -0.00002   0.00013   1.17330
   D145      -0.95518  -0.00000   0.00009  -0.00001   0.00008  -0.95510
   D146      -3.02363  -0.00001   0.00010  -0.00004   0.00006  -3.02358
   D147      -3.05189   0.00000   0.00011   0.00002   0.00013  -3.05176
   D148       1.10293   0.00000   0.00005   0.00003   0.00008   1.10301
   D149      -0.96552  -0.00000   0.00006  -0.00000   0.00006  -0.96546
   D150      -0.95490   0.00001   0.00011   0.00005   0.00016  -0.95473
   D151      -3.08325   0.00001   0.00005   0.00006   0.00011  -3.08314
   D152       1.13148   0.00000   0.00006   0.00003   0.00009   1.13157
   D153       0.83497  -0.00001  -0.00013  -0.00004  -0.00017   0.83480
   D154      -1.32260   0.00000  -0.00011   0.00006  -0.00005  -1.32265
   D155       2.91325   0.00000  -0.00011   0.00006  -0.00004   2.91320
   D156      -1.19811  -0.00001  -0.00018  -0.00004  -0.00022  -1.19833
   D157       2.92750   0.00001  -0.00016   0.00006  -0.00010   2.92740
   D158       0.88017   0.00000  -0.00016   0.00006  -0.00010   0.88007
   D159       2.97918  -0.00002  -0.00011  -0.00007  -0.00019   2.97899
   D160       0.82160  -0.00000  -0.00009   0.00002  -0.00006   0.82154
   D161      -1.22573  -0.00001  -0.00009   0.00003  -0.00006  -1.22579
   D162      -0.84204   0.00003  -0.00039   0.00018  -0.00021  -0.84224
   D163       1.13303   0.00005  -0.00032   0.00028  -0.00005   1.13298
   D164      -2.92580   0.00002  -0.00039   0.00016  -0.00023  -2.92603
   D165      -2.92338  -0.00002  -0.00080  -0.00011  -0.00090  -2.92428
   D166      -0.94832  -0.00000  -0.00074  -0.00001  -0.00074  -0.94906
   D167       1.27604  -0.00003  -0.00080  -0.00012  -0.00092   1.27512
   D168       1.21512  -0.00001  -0.00052  -0.00001  -0.00054   1.21459
   D169      -3.09300   0.00001  -0.00046   0.00008  -0.00038  -3.09338
   D170      -0.86864  -0.00002  -0.00053  -0.00003  -0.00056  -0.86920
   D171       1.24186  -0.00012  -0.00167  -0.00042  -0.00209   1.23977
   D172      -0.77506  -0.00004  -0.00154  -0.00032  -0.00186  -0.77692
   D173      -2.84224  -0.00004  -0.00101  -0.00018  -0.00119  -2.84344
   D174      -2.99538  -0.00008  -0.00183  -0.00037  -0.00221  -2.99759
   D175       1.27089   0.00000  -0.00171  -0.00027  -0.00198   1.26891
   D176      -0.79630   0.00000  -0.00118  -0.00013  -0.00131  -0.79761
   D177      -0.81475  -0.00012  -0.00187  -0.00041  -0.00228  -0.81703
   D178      -2.83166  -0.00005  -0.00174  -0.00031  -0.00205  -2.83371
   D179       1.38433  -0.00004  -0.00121  -0.00017  -0.00138   1.38295
   D180       1.60593   0.00003   0.00061   0.00010   0.00070   1.60663
   D181      -2.71001   0.00001   0.00053   0.00010   0.00062  -2.70939
   D182      -0.54011  -0.00000   0.00042   0.00016   0.00058  -0.53953
   D183      -0.40396  -0.00001   0.00044   0.00001   0.00045  -0.40350
   D184       1.56329  -0.00003   0.00036   0.00002   0.00038   1.56366
   D185      -2.54999  -0.00004   0.00025   0.00008   0.00033  -2.54967
   D186      -2.62790   0.00007   0.00070   0.00011   0.00081  -2.62709
   D187      -0.66065   0.00006   0.00062   0.00012   0.00073  -0.65992
   D188       1.50925   0.00004   0.00050   0.00018   0.00068   1.50993
   D189      -0.38735  -0.00001  -0.00019  -0.00007  -0.00026  -0.38761
   D190       1.68469  -0.00002  -0.00021  -0.00005  -0.00026   1.68444
   D191      -2.50912  -0.00003  -0.00022  -0.00006  -0.00028  -2.50941
   D192      -2.39344   0.00001  -0.00036  -0.00008  -0.00044  -2.39387
   D193      -0.32140   0.00001  -0.00038  -0.00006  -0.00043  -0.32183
   D194       1.76797  -0.00001  -0.00039  -0.00007  -0.00046   1.76751
   D195       2.00792   0.00000  -0.00041  -0.00016  -0.00057   2.00736
   D196      -2.20322  -0.00000  -0.00043  -0.00014  -0.00056  -2.20379
   D197      -0.11385  -0.00002  -0.00044  -0.00015  -0.00059  -0.11444
   D198       2.98839  -0.00004   0.00027   0.00001   0.00027   2.98866
   D199       0.90940  -0.00005   0.00011  -0.00000   0.00011   0.90951
   D200      -1.24358  -0.00004   0.00022  -0.00010   0.00013  -1.24345
   D201      -1.30860  -0.00001   0.00033  -0.00001   0.00032  -1.30828
   D202       2.89559  -0.00002   0.00018  -0.00002   0.00016   2.89575
   D203       0.74262  -0.00001   0.00029  -0.00011   0.00018   0.74279
   D204       0.62748   0.00004   0.00048   0.00011   0.00059   0.62807
   D205      -1.45151   0.00003   0.00033   0.00011   0.00043  -1.45108
   D206       2.67869   0.00004   0.00044   0.00001   0.00045   2.67914
   D207      -0.96201  -0.00001  -0.00002  -0.00007  -0.00009  -0.96210
   D208       1.18768  -0.00002   0.00001  -0.00009  -0.00008   1.18760
   D209      -3.07609  -0.00001   0.00005  -0.00007  -0.00001  -3.07610
   D210       1.09149  -0.00000  -0.00016  -0.00007  -0.00022   1.09127
   D211      -3.04200  -0.00001  -0.00013  -0.00009  -0.00021  -3.04222
   D212      -1.02259  -0.00000  -0.00008  -0.00007  -0.00015  -1.02274
   D213      -3.03043   0.00002  -0.00021  -0.00002  -0.00023  -3.03066
   D214      -0.88074   0.00002  -0.00018  -0.00004  -0.00022  -0.88096
   D215       1.13867   0.00002  -0.00013  -0.00002  -0.00016   1.13852
   D216       1.03513   0.00001   0.00015   0.00004   0.00019   1.03532
   D217      -1.08794   0.00003   0.00054   0.00025   0.00079  -1.08714
   D218      -3.14114   0.00001   0.00053   0.00007   0.00060  -3.14054
   D219      -1.00943  -0.00000   0.00020   0.00005   0.00025  -1.00917
   D220      -3.13249   0.00002   0.00059   0.00026   0.00085  -3.13163
   D221       1.09750  -0.00001   0.00058   0.00008   0.00066   1.09816
   D222      -3.13317  -0.00002   0.00004  -0.00005  -0.00001  -3.13318
   D223       1.02696   0.00000   0.00042   0.00016   0.00059   1.02754
   D224      -1.02625  -0.00002   0.00041  -0.00002   0.00039  -1.02585
   D225      -1.11951   0.00001   0.00066  -0.00003   0.00063  -1.11888
   D226       1.04082   0.00001   0.00096   0.00019   0.00115   1.04197
   D227       3.08526  -0.00002   0.00069  -0.00003   0.00066   3.08592
   D228       0.91777   0.00001   0.00078  -0.00007   0.00071   0.91848
   D229       3.07811   0.00000   0.00107   0.00016   0.00123   3.07933
   D230      -1.16064  -0.00003   0.00080  -0.00007   0.00074  -1.15990
   D231       3.06848   0.00002   0.00094   0.00004   0.00098   3.06946
   D232      -1.05437   0.00002   0.00123   0.00027   0.00150  -1.05287
   D233       0.99007  -0.00001   0.00097   0.00004   0.00101   0.99108
   D234       2.34167  -0.00005   0.00302   0.00018   0.00319   2.34486
   D235      -1.83353  -0.00006   0.00267  -0.00001   0.00266  -1.83087
   D236       0.23228  -0.00005   0.00263   0.00008   0.00271   0.23499
   D237       0.10572   0.00001   0.00167   0.00025   0.00192   0.10764
   D238       2.21370  -0.00000   0.00133   0.00006   0.00139   2.21509
   D239      -2.00367   0.00001   0.00129   0.00015   0.00143  -2.00224
   D240      -1.88948   0.00001   0.00247   0.00031   0.00277  -1.88670
   D241       0.21851  -0.00001   0.00212   0.00012   0.00224   0.22075
   D242       2.28432   0.00001   0.00208   0.00021   0.00229   2.28661
   D243      -0.45494  -0.00001   0.00019   0.00013   0.00032  -0.45462
   D244      -2.52906   0.00001   0.00022   0.00013   0.00035  -2.52871
   D245       1.62400   0.00001   0.00024   0.00011   0.00035   1.62435
   D246      -2.59526   0.00000   0.00029   0.00013   0.00042  -2.59484
   D247       1.61381   0.00002   0.00032   0.00014   0.00045   1.61426
   D248      -0.51632   0.00002   0.00034   0.00012   0.00045  -0.51587
   D249       1.62526  -0.00003   0.00007   0.00007   0.00013   1.62539
   D250      -0.44886  -0.00001   0.00009   0.00007   0.00017  -0.44869
   D251      -2.57899  -0.00001   0.00011   0.00005   0.00017  -2.57882
   D252      -1.75745   0.00001   0.00003   0.00009   0.00012  -1.75733
   D253       0.33049   0.00002   0.00009   0.00006   0.00015   0.33064
   D254       2.44675   0.00000   0.00000   0.00010   0.00010   2.44685
   D255       2.55891  -0.00001   0.00003   0.00005   0.00008   2.55898
   D256      -1.63634  -0.00000   0.00008   0.00002   0.00010  -1.63623
   D257       0.47992  -0.00001  -0.00000   0.00006   0.00006   0.47998
   D258       0.39636   0.00001  -0.00002   0.00004   0.00002   0.39638
   D259       2.48430   0.00001   0.00004   0.00001   0.00005   2.48435
   D260      -1.68262   0.00000  -0.00005   0.00005  -0.00000  -1.68262
         Item               Value     Threshold  Converged?
 Maximum Force            0.000232     0.000450     YES
 RMS     Force            0.000038     0.000300     YES
 Maximum Displacement     0.064520     0.001800     NO 
 RMS     Displacement     0.005219     0.001200     NO 
 Predicted change in Energy=-7.879182D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C25H39NO9
 Framework group  C1[X(C25H39NO9)]
 Deg. of freedom   216
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -0.334477   -2.497449    1.484560
      2          1           0       -0.975357   -3.086122    1.044639
      3          8           0        5.276011   -1.111152   -0.815223
      4          1           0        5.375466   -0.916204    0.134578
      5          8           0        2.179839    0.659011    1.610078
      6          8           0        0.785687    3.388217   -0.183208
      7          8           0       -1.766005   -2.588096   -0.720511
      8          1           0       -0.992954   -2.764548   -1.288177
      9          8           0        0.874901   -2.523868   -1.210677
     10          8           0       -4.646683    0.311907    1.199486
     11          8           0       -3.872519   -0.504626   -1.896921
     12          8           0        4.188484   -0.213381    1.560517
     13          7           0       -0.065074   -0.186677    1.519239
     14          6           0       -2.806075   -1.053442    0.699313
     15          1           0       -3.617497   -1.577144    0.180416
     16          1           0       -2.690585   -1.530986    1.682859
     17          6           0        0.784114    1.008208   -0.417311
     18          6           0       -0.432045   -0.230034    2.930379
     19          1           0       -1.342478   -0.833800    3.034356
     20          1           0       -0.705401    0.800638    3.219802
     21          6           0       -2.809211    0.361347   -1.649196
     22          1           0       -2.676247    1.021603   -2.533487
     23          6           0        3.183729    0.095312    0.953709
     24          6           0        2.960595    2.454974   -0.669678
     25          1           0        3.195790    2.615990    0.394996
     26          1           0        3.327964    3.342228   -1.211260
     27          6           0       -0.244450   -1.359025    0.668152
     28          6           0       -1.560849   -1.284910   -0.171351
     29          6           0       -0.650821    1.050149   -1.017931
     30          1           0       -0.489510    1.456612   -2.029084
     31          6           0        0.782085    0.850500    1.103263
     32          1           0        0.514178    1.783069    1.613549
     33          6           0        3.060484   -0.069155   -0.560604
     34          6           0        1.026982   -1.525065   -0.219058
     35          1           0        1.768531   -1.881558    0.516474
     36          6           0       -1.687493    1.983891   -0.325774
     37          1           0       -1.426211    2.214209    0.715431
     38          1           0       -1.740058    2.947887   -0.852430
     39          6           0        3.638282    1.206317   -1.202372
     40          1           0        4.723140    1.237115   -1.025298
     41          1           0        3.491433    1.126666   -2.295336
     42          6           0       -3.027413    1.237141   -0.411469
     43          1           0       -3.875072    1.924522   -0.552199
     44          6           0        1.564013   -0.235968   -0.899519
     45          1           0        1.453802   -0.357325   -1.989152
     46          6           0       -3.279029    0.387603    0.859394
     47          1           0       -2.742671    0.867553    1.701207
     48          6           0        3.902570   -1.277055   -1.027787
     49          1           0        3.550076   -2.199602   -0.531972
     50          1           0        3.748515   -1.405522   -2.112501
     51          6           0        1.452290    2.347584   -0.854029
     52          1           0        1.260113    2.428787   -1.942980
     53          6           0       -1.430794   -0.254754   -1.309662
     54          1           0       -0.979617   -0.767911   -2.172858
     55          6           0       -3.742546   -1.266040   -3.064310
     56          1           0       -4.698663   -1.788163   -3.224554
     57          1           0       -2.938411   -2.019574   -2.973115
     58          1           0       -3.535882   -0.623317   -3.944921
     59          6           0        1.270913   -3.836365   -0.869822
     60          1           0        1.207176   -4.433175   -1.791707
     61          1           0        0.621323   -4.283326   -0.099116
     62          1           0        2.313273   -3.854868   -0.504576
     63          6           0       -5.141904    1.432335    1.870287
     64          1           0       -6.201838    1.239624    2.099253
     65          1           0       -5.080990    2.356703    1.260596
     66          1           0       -4.598279    1.611794    2.821169
     67          6           0        0.713939    4.604295   -0.870497
     68          1           0        0.189709    4.488629   -1.840933
     69          1           0        1.713393    5.041427   -1.060683
     70          1           0        0.141841    5.302626   -0.240663
     71          6           0        0.636799   -0.765768    3.882392
     72          1           0        0.919450   -1.792087    3.598927
     73          1           0        0.240423   -0.785100    4.912955
     74          1           0        1.540750   -0.137555    3.867206
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.1879230           0.1082418           0.0972825
 Standard basis: def2SVPP (5D, 7F)
 There are   603 symmetry adapted cartesian basis functions of A   symmetry.
 There are   568 symmetry adapted basis functions of A   symmetry.
   568 basis functions,  1031 primitive gaussians,   603 cartesian basis functions
   134 alpha electrons      134 beta electrons
       nuclear repulsion energy      4768.5608978019 Hartrees.
 NAtoms=   74 NActive=   74 NUniq=   74 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Nuclear repulsion after empirical dispersion term =     4768.4640155332 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : C-PCM.
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : On-the-fly selection.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   74.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Chloroform, Eps=   4.711300 Eps(inf)=   2.090627
 ------------------------------------------------------------------------------
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   41616 NPrTT=  166748 LenC2=   38213 LenP2D=  100304.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   568 RedAO= T EigKep=  3.07D-04  NBF=   568
 NBsUse=   568 1.00D-06 EigRej= -1.00D+00 NBFU=   568
 Initial guess from the checkpoint file:  "checkpoint.chk"
 B after Tr=    -0.000000    0.000000   -0.000000
         Rot=    1.000000   -0.000219    0.000069    0.000008 Ang=  -0.03 deg.
 ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor= 4639 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor= 4639 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Inv3:  Mode=1 IEnd=    42525675.
 Iteration    1 A*A^-1 deviation from unit magnitude is 1.12D-14 for   3752.
 Iteration    1 A*A^-1 deviation from orthogonality  is 5.00D-15 for   3752    301.
 Iteration    1 A^-1*A deviation from unit magnitude is 1.12D-14 for   3752.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.22D-15 for   3753    940.
 Error on total polarization charges =  0.00896
 SCF Done:  E(RwB97XD) =  -1706.07877179     A.U. after    8 cycles
            NFock=  8  Conv=0.68D-08     -V/T= 2.0094
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   41616 NPrTT=  166748 LenC2=   38213 LenP2D=  100304.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8           0.000026545    0.000025760   -0.000131684
      2        1          -0.000038860   -0.000016798    0.000064070
      3        8          -0.000028273    0.000091532    0.000108567
      4        1           0.000000910   -0.000073297   -0.000058154
      5        8           0.000029434    0.000017428   -0.000005226
      6        8           0.000000670    0.000011451   -0.000001199
      7        8          -0.000086669   -0.000061315   -0.000051821
      8        1           0.000091091    0.000068137    0.000016374
      9        8           0.000056619    0.000063313    0.000074504
     10        8           0.000003172    0.000011030   -0.000010826
     11        8           0.000012346   -0.000017108    0.000000669
     12        8          -0.000016546   -0.000028515   -0.000012683
     13        7          -0.000025091   -0.000004175   -0.000017855
     14        6          -0.000009425    0.000006260    0.000050856
     15        1           0.000002882   -0.000010425   -0.000008599
     16        1          -0.000009493    0.000007583    0.000003643
     17        6           0.000008041   -0.000002984   -0.000002232
     18        6          -0.000000863   -0.000008266   -0.000022928
     19        1           0.000020964    0.000027745   -0.000014288
     20        1          -0.000001177   -0.000009054   -0.000000669
     21        6          -0.000004713    0.000006262    0.000029260
     22        1           0.000006344   -0.000008425    0.000000231
     23        6          -0.000018174    0.000016444   -0.000006203
     24        6          -0.000013608    0.000005078   -0.000004151
     25        1          -0.000003162    0.000010464    0.000007338
     26        1           0.000005330   -0.000013850    0.000006536
     27        6           0.000038334    0.000002341    0.000065915
     28        6           0.000008031    0.000008340    0.000001537
     29        6           0.000014507   -0.000003909    0.000007209
     30        1          -0.000004389   -0.000007034   -0.000004581
     31        6           0.000013411   -0.000005015   -0.000003985
     32        1          -0.000005133   -0.000009749   -0.000010356
     33        6           0.000000843   -0.000009126   -0.000000995
     34        6          -0.000004354   -0.000063632   -0.000034932
     35        1          -0.000004088    0.000004329    0.000015108
     36        6          -0.000029949   -0.000007062    0.000014986
     37        1          -0.000026496    0.000013851    0.000023964
     38        1           0.000003203   -0.000015601   -0.000001277
     39        6          -0.000015540    0.000007939   -0.000003023
     40        1          -0.000007609   -0.000003691    0.000008654
     41        1           0.000003364   -0.000002185   -0.000002358
     42        6           0.000001860   -0.000006910   -0.000030327
     43        1           0.000001540   -0.000001646    0.000000594
     44        6          -0.000010798    0.000002588   -0.000013751
     45        1           0.000005786   -0.000015715   -0.000000339
     46        6          -0.000027847   -0.000016772   -0.000010979
     47        1          -0.000006703    0.000008676    0.000006169
     48        6           0.000015340   -0.000016983   -0.000003651
     49        1           0.000003845   -0.000005513    0.000004519
     50        1           0.000028142    0.000006081   -0.000013316
     51        6           0.000008740    0.000027296   -0.000002794
     52        1           0.000011560   -0.000004617   -0.000000809
     53        6          -0.000008077   -0.000004646   -0.000003207
     54        1           0.000010491    0.000001176    0.000006238
     55        6           0.000010539    0.000004791   -0.000025007
     56        1           0.000011211    0.000002154   -0.000004471
     57        1          -0.000014592    0.000004280    0.000008007
     58        1           0.000014246   -0.000026129    0.000010595
     59        6          -0.000120355   -0.000028072   -0.000026769
     60        1          -0.000003147   -0.000009835   -0.000048871
     61        1           0.000056876    0.000057219    0.000035853
     62        1           0.000027160   -0.000012075    0.000003212
     63        6           0.000004752    0.000015855   -0.000022899
     64        1           0.000007498    0.000009774   -0.000002033
     65        1           0.000010244   -0.000029772    0.000006166
     66        1          -0.000021077    0.000009166    0.000020398
     67        6           0.000019620    0.000019232    0.000005625
     68        1           0.000004287   -0.000003639   -0.000013635
     69        1          -0.000024696   -0.000014529    0.000010950
     70        1           0.000003360    0.000004092    0.000007749
     71        6          -0.000015269    0.000005598   -0.000012058
     72        1           0.000004263   -0.000004941    0.000016265
     73        1           0.000000447    0.000008348   -0.000001574
     74        1          -0.000001673   -0.000008600    0.000004752
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000131684 RMS     0.000027082

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000111997 RMS     0.000017740
 Search for a local minimum.
 Step number  28 out of a maximum of  444
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    7    8    9   10   11
                                                     12   13   14   15   16
                                                     17   18   19   20   21
                                                     22   23   24   25   26
                                                     27   28
 DE= -1.16D-06 DEPred=-7.88D-07 R= 1.48D+00
 TightC=F SS=  1.41D+00  RLast= 5.19D-02 DXNew= 4.6687D-01 1.5559D-01
 Trust test= 1.48D+00 RLast= 5.19D-02 DXMaxT set to 2.78D-01
 ITU=  1 -1  0  0  1  0  0 -1  0  0  0  0  1  1  1  1  0  1  0  1
 ITU=  1  0  1  1  0  0  1  0
     Eigenvalues ---    0.00000   0.00084   0.00307   0.00397   0.00472
     Eigenvalues ---    0.00616   0.00654   0.00679   0.00744   0.00921
     Eigenvalues ---    0.00961   0.01207   0.01254   0.01286   0.01359
     Eigenvalues ---    0.01381   0.01417   0.01435   0.01494   0.01516
     Eigenvalues ---    0.01654   0.01720   0.01995   0.02239   0.02364
     Eigenvalues ---    0.02383   0.02459   0.02664   0.02909   0.03125
     Eigenvalues ---    0.03169   0.03351   0.03595   0.03814   0.03828
     Eigenvalues ---    0.04036   0.04114   0.04142   0.04193   0.04380
     Eigenvalues ---    0.04458   0.04571   0.04693   0.04747   0.04762
     Eigenvalues ---    0.04837   0.04966   0.05001   0.05161   0.05264
     Eigenvalues ---    0.05332   0.05389   0.05437   0.05478   0.05534
     Eigenvalues ---    0.05575   0.05604   0.05696   0.05789   0.05844
     Eigenvalues ---    0.05931   0.05972   0.06093   0.06495   0.06572
     Eigenvalues ---    0.06863   0.07092   0.07123   0.07233   0.07297
     Eigenvalues ---    0.07535   0.07658   0.07805   0.07929   0.08061
     Eigenvalues ---    0.08127   0.08290   0.08682   0.08904   0.08958
     Eigenvalues ---    0.09188   0.09643   0.09919   0.09933   0.09973
     Eigenvalues ---    0.10059   0.10144   0.10228   0.10425   0.10443
     Eigenvalues ---    0.10476   0.10496   0.10535   0.10699   0.10812
     Eigenvalues ---    0.11104   0.11417   0.11695   0.12111   0.12641
     Eigenvalues ---    0.13150   0.13358   0.13955   0.14487   0.14727
     Eigenvalues ---    0.15166   0.15685   0.15756   0.15780   0.15970
     Eigenvalues ---    0.15987   0.15998   0.16000   0.16001   0.16002
     Eigenvalues ---    0.16013   0.16018   0.16060   0.16160   0.16210
     Eigenvalues ---    0.16289   0.16358   0.16688   0.17376   0.18075
     Eigenvalues ---    0.18418   0.18839   0.19086   0.20213   0.21462
     Eigenvalues ---    0.21896   0.22359   0.23154   0.23968   0.24239
     Eigenvalues ---    0.24506   0.24557   0.24952   0.25086   0.25196
     Eigenvalues ---    0.25709   0.25841   0.25988   0.26275   0.26326
     Eigenvalues ---    0.26588   0.26952   0.27581   0.27847   0.28131
     Eigenvalues ---    0.28204   0.28576   0.29018   0.29578   0.29678
     Eigenvalues ---    0.30084   0.30961   0.31842   0.32205   0.33709
     Eigenvalues ---    0.35220   0.36904   0.38196   0.38413   0.39620
     Eigenvalues ---    0.40184   0.40525   0.41266   0.41741   0.42191
     Eigenvalues ---    0.42272   0.42644   0.42820   0.43140   0.45175
     Eigenvalues ---    0.46542   0.51143   0.51313   0.51356   0.51380
     Eigenvalues ---    0.51384   0.51393   0.51416   0.51442   0.51707
     Eigenvalues ---    0.53221   0.53306   0.53345   0.53375   0.53378
     Eigenvalues ---    0.53387   0.53396   0.53416   0.53441   0.53548
     Eigenvalues ---    0.53774   0.54210   0.54288   0.54837   0.55395
     Eigenvalues ---    0.55413   0.55432   0.55454   0.55465   0.55481
     Eigenvalues ---    0.55499   0.55508   0.55509   0.55618   0.55654
     Eigenvalues ---    0.55857   0.56759   0.69184   0.96847   1.00667
     Eigenvalues ---    1.00962
 Eigenvalue     1 is   2.04D-06 Eigenvector:
                          D26       D25       D24       D22       D21
   1                   -0.53255  -0.51787  -0.51322  -0.14344  -0.14268
                          D23       D17       D15       D16       D36
   1                   -0.12602  -0.11588  -0.11563  -0.11325  -0.08820
 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:    28   27   26   25   24   23   22   21   20   19
 RFO step:  Lambda=-6.50077049D-06.
 DIIS inversion failure, remove point  10.
 DIIS inversion failure, remove point   9.
 DIIS inversion failure, remove point   8.
 RFO-DIIS uses    7 points instead of   10
 DidBck=F Rises=F RFO-DIIS coefs:    1.26138   -0.06450   -1.33701    1.91967   -0.01947
                  RFO-DIIS coefs:   -0.51180   -0.24828    0.00000    0.00000    0.00000
 Iteration  1 RMS(Cart)=  0.00347449 RMS(Int)=  0.00003344
 Iteration  2 RMS(Cart)=  0.00003495 RMS(Int)=  0.00000051
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000051
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.84265  -0.00008   0.00008  -0.00015  -0.00007   1.84257
    R2        2.65279   0.00003   0.00001   0.00003   0.00004   2.65283
    R3        1.84190  -0.00009   0.00002  -0.00017  -0.00015   1.84175
    R4        2.64497   0.00004  -0.00002   0.00004   0.00001   2.64499
    R5        2.50442   0.00002  -0.00002   0.00001  -0.00001   2.50441
    R6        2.83285  -0.00000   0.00001  -0.00007  -0.00005   2.83280
    R7        2.65725   0.00001  -0.00004   0.00005   0.00001   2.65726
    R8        2.64316   0.00001  -0.00004   0.00006   0.00002   2.64317
    R9        1.84283  -0.00011   0.00014  -0.00025  -0.00011   1.84273
   R10        2.70036   0.00003  -0.00004   0.00004  -0.00000   2.70036
   R11        2.67518  -0.00006   0.00053  -0.00032   0.00020   2.67538
   R12        2.66957   0.00005   0.00007   0.00012   0.00019   2.66976
   R13        2.66704   0.00002  -0.00006   0.00011   0.00005   2.66708
   R14        2.63925   0.00000  -0.00003   0.00004   0.00001   2.63926
   R15        2.63337   0.00001  -0.00001   0.00004   0.00002   2.63340
   R16        2.64524   0.00001  -0.00001   0.00004   0.00003   2.64527
   R17        2.29354   0.00001   0.00003  -0.00004  -0.00001   2.29353
   R18        2.75658  -0.00000   0.00003  -0.00003  -0.00000   2.75658
   R19        2.75856  -0.00003   0.00006  -0.00020  -0.00014   2.75842
   R20        2.64997  -0.00000  -0.00008   0.00002  -0.00007   2.64990
   R21        2.07175   0.00001  -0.00004   0.00007   0.00003   2.07178
   R22        2.07762   0.00001   0.00003  -0.00002   0.00002   2.07764
   R23        2.90442  -0.00002   0.00001  -0.00007  -0.00006   2.90436
   R24        2.88202  -0.00002  -0.00005  -0.00007  -0.00011   2.88190
   R25        2.94066  -0.00005  -0.00002  -0.00003  -0.00005   2.94061
   R26        2.88888  -0.00003  -0.00006   0.00005  -0.00001   2.88887
   R27        2.92068   0.00001   0.00009  -0.00002   0.00007   2.92074
   R28        2.94646  -0.00002   0.00006  -0.00000   0.00006   2.94652
   R29        2.07374   0.00004  -0.00006   0.00011   0.00005   2.07379
   R30        2.08793   0.00000  -0.00003   0.00004   0.00001   2.08794
   R31        2.88811   0.00001  -0.00001   0.00005   0.00003   2.88814
   R32        2.10056   0.00001  -0.00002   0.00005   0.00003   2.10059
   R33        2.89480   0.00000   0.00001  -0.00006  -0.00005   2.89475
   R34        2.92444   0.00001  -0.00003   0.00008   0.00005   2.92449
   R35        2.88787  -0.00002  -0.00011   0.00005  -0.00006   2.88781
   R36        2.08280   0.00001  -0.00003   0.00005   0.00002   2.08282
   R37        2.08341   0.00002  -0.00006   0.00010   0.00004   2.08345
   R38        2.86726   0.00000  -0.00007   0.00002  -0.00005   2.86721
   R39        2.87866   0.00001  -0.00009   0.00010   0.00001   2.87867
   R40        2.95376  -0.00000   0.00011  -0.00003   0.00007   2.95383
   R41        2.94655  -0.00001   0.00020   0.00010   0.00030   2.94685
   R42        2.91158   0.00002   0.00003  -0.00001   0.00002   2.91160
   R43        2.08184   0.00001  -0.00004   0.00006   0.00001   2.08185
   R44        2.94315  -0.00004  -0.00002   0.00003   0.00001   2.94316
   R45        2.92525  -0.00001  -0.00007   0.00015   0.00007   2.92533
   R46        2.07169  -0.00001   0.00002  -0.00003  -0.00002   2.07167
   R47        2.91076  -0.00000   0.00001   0.00001   0.00002   2.91078
   R48        2.91662   0.00002   0.00013  -0.00000   0.00013   2.91675
   R49        2.91924  -0.00004  -0.00011  -0.00003  -0.00013   2.91911
   R50        2.08555   0.00001  -0.00013   0.00009  -0.00005   2.08550
   R51        2.93559   0.00003   0.00021   0.00005   0.00026   2.93585
   R52        2.07476   0.00003  -0.00007   0.00010   0.00003   2.07480
   R53        2.07820   0.00001   0.00002   0.00002   0.00004   2.07824
   R54        2.90328   0.00002  -0.00013   0.00010  -0.00003   2.90324
   R55        2.07803   0.00001  -0.00001   0.00002   0.00001   2.07804
   R56        2.08939   0.00001  -0.00002   0.00004   0.00002   2.08941
   R57        2.07941   0.00000  -0.00001   0.00001   0.00001   2.07941
   R58        2.92762   0.00002   0.00003   0.00003   0.00006   2.92769
   R59        2.08228   0.00001  -0.00002   0.00005   0.00003   2.08231
   R60        2.09298   0.00001  -0.00008   0.00010   0.00002   2.09300
   R61        2.08828  -0.00001  -0.00006   0.00002  -0.00004   2.08824
   R62        2.08457   0.00001  -0.00002   0.00005   0.00003   2.08460
   R63        2.09524   0.00001  -0.00003   0.00005   0.00002   2.09526
   R64        2.08042  -0.00001  -0.00001  -0.00002  -0.00003   2.08039
   R65        2.08080   0.00001  -0.00002   0.00004   0.00002   2.08083
   R66        2.08963   0.00001  -0.00007   0.00011   0.00004   2.08967
   R67        2.09690   0.00003  -0.00005   0.00012   0.00006   2.09696
   R68        2.07880   0.00005  -0.00008   0.00012   0.00005   2.07885
   R69        2.08361   0.00006  -0.00028   0.00018  -0.00009   2.08352
   R70        2.08749  -0.00002  -0.00003   0.00004   0.00001   2.08750
   R71        2.08129   0.00001  -0.00002   0.00005   0.00003   2.08132
   R72        2.09572   0.00003  -0.00007   0.00014   0.00007   2.09578
   R73        2.09743   0.00003  -0.00007   0.00014   0.00007   2.09750
   R74        2.09576   0.00002  -0.00005   0.00009   0.00004   2.09580
   R75        2.09254   0.00003  -0.00008   0.00014   0.00006   2.09259
   R76        2.08012   0.00001  -0.00002   0.00004   0.00002   2.08014
   R77        2.08177  -0.00002   0.00000  -0.00002  -0.00001   2.08176
   R78        2.08688   0.00001  -0.00002   0.00004   0.00002   2.08690
   R79        2.08042   0.00001  -0.00001   0.00004   0.00003   2.08045
    A1        1.84352   0.00002  -0.00020   0.00011  -0.00009   1.84343
    A2        1.84608   0.00005  -0.00003   0.00013   0.00010   1.84619
    A3        2.20580   0.00000  -0.00007  -0.00004  -0.00012   2.20569
    A4        2.01898  -0.00001   0.00006  -0.00010  -0.00004   2.01894
    A5        1.84929   0.00001  -0.00017  -0.00002  -0.00018   1.84911
    A6        2.04473  -0.00008  -0.00031  -0.00002  -0.00033   2.04440
    A7        2.00019  -0.00001   0.00007  -0.00010  -0.00004   2.00016
    A8        1.99921   0.00001   0.00006  -0.00005   0.00001   1.99922
    A9        2.10508   0.00000  -0.00006   0.00016   0.00010   2.10518
   A10        2.04983  -0.00001  -0.00003  -0.00001  -0.00004   2.04979
   A11        2.08896   0.00001   0.00018  -0.00007   0.00011   2.08906
   A12        1.86887   0.00000   0.00002   0.00000   0.00002   1.86889
   A13        1.83339  -0.00001  -0.00018   0.00006  -0.00012   1.83327
   A14        1.84577   0.00001   0.00009  -0.00009  -0.00000   1.84577
   A15        1.93505   0.00001   0.00016  -0.00012   0.00004   1.93509
   A16        1.92740   0.00000  -0.00004   0.00010   0.00006   1.92745
   A17        2.04094  -0.00001  -0.00005   0.00005  -0.00000   2.04094
   A18        1.96651  -0.00002  -0.00002   0.00002  -0.00000   1.96651
   A19        1.94613   0.00002   0.00018  -0.00007   0.00011   1.94624
   A20        1.83786  -0.00001  -0.00016   0.00001  -0.00014   1.83772
   A21        1.80077   0.00000  -0.00001   0.00008   0.00007   1.80084
   A22        1.94742   0.00001  -0.00007  -0.00006  -0.00013   1.94729
   A23        1.96912   0.00001   0.00009   0.00002   0.00011   1.96923
   A24        1.89307   0.00000   0.00006   0.00009   0.00014   1.89322
   A25        1.86285  -0.00001  -0.00008  -0.00003  -0.00010   1.86274
   A26        2.02314   0.00000   0.00006  -0.00010  -0.00004   2.02310
   A27        1.85788  -0.00000   0.00004  -0.00004   0.00000   1.85788
   A28        1.90534   0.00001  -0.00004   0.00015   0.00011   1.90545
   A29        1.91436  -0.00001  -0.00004  -0.00006  -0.00011   1.91425
   A30        1.89544  -0.00002  -0.00009  -0.00002  -0.00012   1.89532
   A31        1.97168   0.00000   0.00005   0.00004   0.00009   1.97176
   A32        2.06150   0.00002   0.00008   0.00008   0.00016   2.06166
   A33        1.89677   0.00001  -0.00006  -0.00005  -0.00012   1.89665
   A34        1.88018   0.00001   0.00003  -0.00007  -0.00004   1.88014
   A35        1.74895  -0.00002  -0.00001   0.00003   0.00002   1.74897
   A36        2.08020   0.00004   0.00011   0.00000   0.00011   2.08031
   A37        2.06628  -0.00001  -0.00009   0.00005  -0.00004   2.06623
   A38        2.13509  -0.00003  -0.00003  -0.00005  -0.00008   2.13501
   A39        1.86069   0.00000  -0.00002   0.00005   0.00002   1.86071
   A40        1.94341  -0.00000   0.00001  -0.00000   0.00000   1.94341
   A41        1.91611  -0.00000   0.00007  -0.00012  -0.00005   1.91606
   A42        1.91877   0.00000  -0.00015   0.00014  -0.00001   1.91876
   A43        1.90415  -0.00000   0.00008  -0.00007   0.00001   1.90416
   A44        1.91956   0.00001   0.00001   0.00001   0.00003   1.91959
   A45        1.89663   0.00002  -0.00006   0.00007   0.00001   1.89664
   A46        1.87213  -0.00000  -0.00030  -0.00004  -0.00034   1.87180
   A47        1.87219  -0.00002   0.00028  -0.00009   0.00019   1.87238
   A48        1.95902  -0.00002  -0.00012   0.00007  -0.00005   1.95897
   A49        1.89343  -0.00000   0.00019   0.00005   0.00024   1.89367
   A50        1.96729   0.00003   0.00002  -0.00007  -0.00005   1.96723
   A51        1.81186   0.00000  -0.00001  -0.00006  -0.00007   1.81179
   A52        1.85884   0.00003  -0.00008   0.00014   0.00006   1.85890
   A53        1.91553  -0.00001   0.00014   0.00002   0.00016   1.91569
   A54        1.96625  -0.00003  -0.00010   0.00004  -0.00007   1.96618
   A55        1.96733   0.00001   0.00004  -0.00005  -0.00001   1.96731
   A56        1.93630  -0.00000   0.00001  -0.00007  -0.00006   1.93623
   A57        1.80203   0.00001   0.00000  -0.00002  -0.00001   1.80202
   A58        2.04700  -0.00005  -0.00029  -0.00003  -0.00032   2.04668
   A59        2.11139   0.00003   0.00025  -0.00003   0.00023   2.11162
   A60        1.85894   0.00001   0.00003   0.00008   0.00011   1.85905
   A61        1.78423  -0.00001  -0.00004   0.00003  -0.00002   1.78422
   A62        1.82736   0.00002   0.00005  -0.00001   0.00004   1.82741
   A63        1.94821   0.00001   0.00005  -0.00014  -0.00009   1.94812
   A64        1.92647   0.00000   0.00002   0.00006   0.00007   1.92654
   A65        1.75092  -0.00000  -0.00003   0.00001  -0.00001   1.75091
   A66        1.95213   0.00000  -0.00001   0.00011   0.00010   1.95223
   A67        1.92140   0.00000  -0.00014   0.00016   0.00002   1.92142
   A68        1.95579  -0.00001   0.00011  -0.00022  -0.00010   1.95568
   A69        1.86868   0.00001   0.00012  -0.00009   0.00003   1.86870
   A70        1.88328  -0.00000   0.00015   0.00007   0.00021   1.88349
   A71        1.91757  -0.00001  -0.00032   0.00005  -0.00028   1.91729
   A72        1.94091   0.00000  -0.00014   0.00006  -0.00007   1.94083
   A73        1.89335  -0.00001  -0.00020   0.00004  -0.00017   1.89318
   A74        1.95802   0.00002   0.00038  -0.00012   0.00026   1.95828
   A75        1.96720  -0.00008  -0.00053  -0.00040  -0.00093   1.96627
   A76        1.88717  -0.00001   0.00028   0.00006   0.00034   1.88751
   A77        1.89209   0.00008  -0.00001   0.00041   0.00040   1.89248
   A78        1.77529   0.00000   0.00015   0.00007   0.00023   1.77552
   A79        2.02948   0.00000  -0.00020   0.00012  -0.00008   2.02939
   A80        1.90467  -0.00000   0.00040  -0.00030   0.00010   1.90477
   A81        1.97015  -0.00001  -0.00010   0.00006  -0.00004   1.97011
   A82        1.92252   0.00000  -0.00007   0.00000  -0.00006   1.92246
   A83        1.83830  -0.00001  -0.00002   0.00000  -0.00001   1.83829
   A84        1.85631   0.00000  -0.00006   0.00009   0.00003   1.85633
   A85        1.94165   0.00002   0.00019  -0.00007   0.00013   1.94178
   A86        1.93656  -0.00000   0.00006  -0.00010  -0.00004   1.93652
   A87        1.94726  -0.00001   0.00010  -0.00005   0.00005   1.94731
   A88        1.94019  -0.00000   0.00002  -0.00007  -0.00005   1.94015
   A89        1.92518   0.00000  -0.00002   0.00003   0.00000   1.92519
   A90        1.90305   0.00001   0.00003  -0.00001   0.00003   1.90308
   A91        1.87800   0.00000  -0.00007   0.00004  -0.00003   1.87796
   A92        1.86735   0.00000  -0.00007   0.00007   0.00000   1.86735
   A93        1.77085   0.00000  -0.00008  -0.00006  -0.00014   1.77071
   A94        1.94286  -0.00001   0.00001  -0.00003  -0.00002   1.94284
   A95        1.95243   0.00001   0.00010   0.00007   0.00017   1.95260
   A96        1.95557  -0.00000   0.00007  -0.00005   0.00002   1.95560
   A97        1.94167  -0.00001  -0.00004  -0.00002  -0.00006   1.94161
   A98        1.89901   0.00001  -0.00007   0.00009   0.00002   1.89902
   A99        1.91107  -0.00001  -0.00014  -0.00006  -0.00020   1.91087
   A100       1.93575  -0.00002   0.00010  -0.00014  -0.00004   1.93571
   A101       1.92486  -0.00000  -0.00002  -0.00009  -0.00011   1.92475
   A102       1.90571   0.00002   0.00054  -0.00001   0.00053   1.90624
   A103       1.90289   0.00000  -0.00008   0.00002  -0.00006   1.90283
   A104       1.88303   0.00001  -0.00039   0.00029  -0.00009   1.88294
   A105       1.84952  -0.00001  -0.00002   0.00000  -0.00002   1.84950
   A106       1.96543   0.00000   0.00008  -0.00007   0.00001   1.96544
   A107       1.88533   0.00000   0.00003  -0.00004  -0.00002   1.88531
   A108       1.96240   0.00001   0.00009  -0.00006   0.00003   1.96243
   A109       1.91671  -0.00001  -0.00015   0.00012  -0.00003   1.91668
   A110       1.88306  -0.00000  -0.00003   0.00005   0.00002   1.88308
   A111       1.97827  -0.00003  -0.00012   0.00013   0.00000   1.97827
   A112       1.92178   0.00001  -0.00024   0.00005  -0.00020   1.92158
   A113       1.87568   0.00003   0.00015   0.00003   0.00018   1.87586
   A114       1.92112   0.00000  -0.00019  -0.00005  -0.00024   1.92088
   A115       1.88843  -0.00001   0.00023  -0.00011   0.00012   1.88854
   A116       1.87488  -0.00000   0.00022  -0.00006   0.00016   1.87504
   A117       1.87438  -0.00001  -0.00010   0.00016   0.00006   1.87444
   A118       1.93851   0.00001   0.00013  -0.00017  -0.00004   1.93846
   A119       1.90940  -0.00001  -0.00006  -0.00002  -0.00008   1.90932
   A120       2.03865  -0.00000   0.00005  -0.00004   0.00001   2.03867
   A121       1.83768   0.00000  -0.00009   0.00010   0.00001   1.83769
   A122       1.86013   0.00000   0.00006  -0.00002   0.00004   1.86017
   A123       1.93167   0.00001   0.00010   0.00002   0.00012   1.93180
   A124       1.72597  -0.00001  -0.00005  -0.00008  -0.00013   1.72584
   A125       1.95905   0.00000   0.00019  -0.00020  -0.00002   1.95904
   A126       2.05660  -0.00001  -0.00009   0.00008  -0.00001   2.05658
   A127       1.87782   0.00001  -0.00019   0.00023   0.00004   1.87785
   A128       1.91155  -0.00000   0.00008  -0.00010  -0.00002   1.91154
   A129       1.87409   0.00000   0.00006  -0.00006   0.00001   1.87410
   A130       1.94917  -0.00002  -0.00005  -0.00002  -0.00007   1.94910
   A131       1.94343  -0.00001  -0.00002  -0.00004  -0.00006   1.94338
   A132       1.89687   0.00001   0.00003   0.00002   0.00005   1.89692
   A133       1.89746   0.00000  -0.00005   0.00007   0.00002   1.89748
   A134       1.90151   0.00001   0.00003   0.00003   0.00006   1.90157
   A135       1.86044   0.00004  -0.00044   0.00022  -0.00022   1.86022
   A136       1.96073  -0.00009   0.00026  -0.00043  -0.00017   1.96056
   A137       1.93891  -0.00002  -0.00005  -0.00013  -0.00018   1.93873
   A138       1.90892   0.00003   0.00031   0.00004   0.00035   1.90927
   A139       1.89935   0.00002  -0.00031   0.00004  -0.00028   1.89907
   A140       1.89443   0.00003   0.00022   0.00027   0.00049   1.89492
   A141       1.87625   0.00001   0.00007  -0.00003   0.00004   1.87629
   A142       1.96616  -0.00001  -0.00001  -0.00003  -0.00004   1.96612
   A143       1.94714  -0.00001  -0.00001  -0.00002  -0.00004   1.94710
   A144       1.88914   0.00001  -0.00003   0.00006   0.00003   1.88917
   A145       1.89816   0.00000   0.00001   0.00001   0.00002   1.89818
   A146       1.88527   0.00000  -0.00002   0.00002  -0.00000   1.88527
   A147       1.94286  -0.00001  -0.00002  -0.00001  -0.00003   1.94283
   A148       1.96202  -0.00002   0.00003  -0.00009  -0.00006   1.96196
   A149       1.87243   0.00001   0.00008  -0.00004   0.00004   1.87247
   A150       1.89392   0.00001  -0.00002   0.00002   0.00000   1.89392
   A151       1.89776   0.00000  -0.00003   0.00006   0.00003   1.89779
   A152       1.89329   0.00001  -0.00005   0.00008   0.00003   1.89332
   A153       1.92381   0.00001  -0.00003   0.00004   0.00000   1.92382
   A154       1.91391  -0.00000   0.00002  -0.00000   0.00002   1.91393
   A155       1.94509  -0.00001   0.00012  -0.00015  -0.00004   1.94506
   A156       1.89221  -0.00000  -0.00009   0.00009   0.00000   1.89222
   A157       1.89378  -0.00000  -0.00002   0.00002  -0.00001   1.89377
   A158       1.89397   0.00000   0.00000   0.00002   0.00002   1.89399
    D1        2.52135   0.00000  -0.00048   0.00069   0.00021   2.52156
    D2        0.39967   0.00002  -0.00013   0.00058   0.00046   0.40013
    D3       -1.71810  -0.00000  -0.00013   0.00074   0.00060  -1.71750
    D4        0.96489  -0.00001   0.00047  -0.00031   0.00017   0.96505
    D5       -1.19561   0.00001   0.00100  -0.00037   0.00062  -1.19498
    D6        3.05058  -0.00002   0.00078  -0.00034   0.00044   3.05102
    D7       -2.91036  -0.00001   0.00023  -0.00020   0.00003  -2.91033
    D8        0.29092  -0.00000   0.00050  -0.00026   0.00024   0.29116
    D9        1.66626   0.00001  -0.00047   0.00032  -0.00015   1.66611
   D10       -0.51631   0.00000  -0.00050   0.00024  -0.00026  -0.51657
   D11       -2.58190   0.00001  -0.00062   0.00046  -0.00017  -2.58207
   D12       -2.59109   0.00000  -0.00116   0.00099  -0.00017  -2.59126
   D13        1.44345   0.00000  -0.00124   0.00104  -0.00020   1.44325
   D14       -0.60515  -0.00000  -0.00135   0.00118  -0.00016  -0.60531
   D15        1.03576  -0.00000  -0.00053   0.00044  -0.00009   1.03567
   D16       -1.09326   0.00000  -0.00052   0.00050  -0.00002  -1.09328
   D17        3.11004   0.00000  -0.00053   0.00048  -0.00005   3.10999
   D18        3.13304  -0.00000   0.00037   0.00052   0.00088   3.13393
   D19       -1.07118  -0.00003   0.00021   0.00059   0.00080  -1.07037
   D20        1.02607  -0.00002   0.00025   0.00060   0.00085   1.02692
   D21       -1.58788   0.00003  -0.00451  -0.00084  -0.00535  -1.59322
   D22        0.36049  -0.00002  -0.00443  -0.00092  -0.00535   0.35513
   D23        2.42326   0.00002  -0.00381  -0.00102  -0.00483   2.41843
   D24       -3.01299  -0.00002  -0.01747   0.00010  -0.01738  -3.03037
   D25        1.17959  -0.00003  -0.01772   0.00015  -0.01757   1.16202
   D26       -0.94630   0.00001  -0.01815   0.00020  -0.01795  -0.96424
   D27        2.73788  -0.00001  -0.00005   0.00006   0.00001   2.73789
   D28       -1.39307   0.00000   0.00009  -0.00005   0.00004  -1.39302
   D29        0.68461   0.00000   0.00013  -0.00006   0.00007   0.68468
   D30       -3.11711   0.00000  -0.00004   0.00006   0.00003  -3.11709
   D31        1.08638  -0.00000  -0.00004   0.00003  -0.00001   1.08637
   D32       -1.03751   0.00000   0.00000   0.00005   0.00005  -1.03746
   D33        0.97475  -0.00001  -0.00027   0.00017  -0.00010   0.97464
   D34        3.08028  -0.00001  -0.00038   0.00011  -0.00027   3.08000
   D35       -1.17130  -0.00002  -0.00030   0.00023  -0.00006  -1.17137
   D36       -2.99678   0.00000   0.00076  -0.00071   0.00005  -2.99673
   D37        1.20856  -0.00000   0.00072  -0.00069   0.00003   1.20859
   D38       -0.92152   0.00000   0.00073  -0.00069   0.00005  -0.92147
   D39       -0.65002   0.00000   0.00048   0.00017   0.00065  -0.64937
   D40       -2.64559   0.00001   0.00044   0.00019   0.00063  -2.64496
   D41        1.49971   0.00002   0.00051   0.00036   0.00088   1.50059
   D42        2.79001  -0.00000   0.00008  -0.00007   0.00000   2.79001
   D43        0.79444   0.00000   0.00004  -0.00005  -0.00001   0.79442
   D44       -1.34344   0.00001   0.00012   0.00012   0.00023  -1.34321
   D45       -0.35027  -0.00001   0.00034  -0.00032   0.00002  -0.35025
   D46        1.71737  -0.00002  -0.00014  -0.00027  -0.00042   1.71696
   D47       -2.38038   0.00000  -0.00006  -0.00028  -0.00034  -2.38073
   D48        2.48626  -0.00001   0.00071  -0.00006   0.00065   2.48691
   D49       -1.72929  -0.00001   0.00023  -0.00001   0.00022  -1.72907
   D50        0.45614   0.00001   0.00031  -0.00002   0.00029   0.45643
   D51        1.24231   0.00000  -0.00030   0.00015  -0.00015   1.24217
   D52       -2.87265   0.00001  -0.00025   0.00020  -0.00005  -2.87269
   D53       -0.68624   0.00000  -0.00022   0.00012  -0.00009  -0.68633
   D54       -1.60371  -0.00000  -0.00065  -0.00013  -0.00078  -1.60450
   D55        0.56451   0.00000  -0.00060  -0.00008  -0.00068   0.56383
   D56        2.75092  -0.00000  -0.00057  -0.00016  -0.00073   2.75019
   D57       -0.57740   0.00000  -0.00007  -0.00013  -0.00020  -0.57760
   D58       -2.58123  -0.00001   0.00007  -0.00028  -0.00020  -2.58143
   D59        1.49430   0.00000   0.00012  -0.00017  -0.00005   1.49425
   D60        1.43561   0.00000  -0.00007  -0.00015  -0.00022   1.43539
   D61       -0.56822  -0.00001   0.00008  -0.00030  -0.00022  -0.56844
   D62       -2.77588   0.00001   0.00012  -0.00019  -0.00007  -2.77595
   D63       -2.61716   0.00000  -0.00003  -0.00008  -0.00011  -2.61727
   D64        1.66220  -0.00001   0.00012  -0.00023  -0.00011   1.66208
   D65       -0.54546   0.00001   0.00016  -0.00012   0.00004  -0.54542
   D66        0.70703   0.00001   0.00029   0.00009   0.00038   0.70741
   D67       -1.44712   0.00000   0.00015   0.00021   0.00036  -1.44676
   D68        2.73921   0.00000   0.00023   0.00010   0.00033   2.73955
   D69       -1.30906  -0.00000   0.00023   0.00009   0.00032  -1.30874
   D70        2.81997  -0.00001   0.00009   0.00021   0.00031   2.82028
   D71        0.72312  -0.00001   0.00018   0.00010   0.00028   0.72340
   D72        2.74000  -0.00000   0.00010   0.00013   0.00022   2.74023
   D73        0.58585  -0.00001  -0.00004   0.00025   0.00021   0.58606
   D74       -1.51100  -0.00001   0.00004   0.00014   0.00018  -1.51082
   D75        2.86028  -0.00001   0.00009   0.00021   0.00030   2.86059
   D76        0.82280  -0.00000   0.00020   0.00014   0.00034   0.82314
   D77       -1.44590  -0.00000   0.00017   0.00022   0.00039  -1.44551
   D78       -1.40747  -0.00001   0.00018   0.00027   0.00046  -1.40701
   D79        2.83823  -0.00000   0.00030   0.00020   0.00050   2.83873
   D80        0.56954   0.00000   0.00026   0.00028   0.00054   0.57008
   D81        0.73379   0.00000   0.00029   0.00027   0.00056   0.73435
   D82       -1.30369   0.00001   0.00040   0.00019   0.00060  -1.30309
   D83        2.71080   0.00001   0.00037   0.00027   0.00064   2.71144
   D84        3.02900   0.00002   0.00045  -0.00008   0.00037   3.02937
   D85        0.84866   0.00001   0.00038  -0.00002   0.00036   0.84903
   D86       -1.31862   0.00001   0.00049  -0.00015   0.00034  -1.31828
   D87        0.92786   0.00000   0.00025  -0.00006   0.00020   0.92806
   D88       -1.25248  -0.00000   0.00018   0.00001   0.00019  -1.25229
   D89        2.86342  -0.00000   0.00029  -0.00013   0.00017   2.86359
   D90       -1.19094  -0.00001   0.00019  -0.00010   0.00010  -1.19084
   D91        2.91191  -0.00001   0.00012  -0.00003   0.00009   2.91200
   D92        0.74462  -0.00001   0.00023  -0.00017   0.00007   0.74469
   D93        2.90972   0.00000   0.00004   0.00005   0.00009   2.90981
   D94       -1.26918   0.00001   0.00068  -0.00010   0.00058  -1.26860
   D95        0.81579   0.00000   0.00025   0.00011   0.00036   0.81616
   D96       -1.25844  -0.00001   0.00011   0.00008   0.00018  -1.25825
   D97        0.84584  -0.00000   0.00075  -0.00007   0.00068   0.84652
   D98        2.93082  -0.00001   0.00031   0.00014   0.00046   2.93128
   D99        0.84561   0.00000   0.00006   0.00007   0.00013   0.84574
   D100       2.94989   0.00001   0.00070  -0.00008   0.00062   2.95051
   D101      -1.24832   0.00000   0.00026   0.00013   0.00040  -1.24792
   D102       1.17856  -0.00002  -0.00010   0.00012   0.00002   1.17858
   D103      -2.91467  -0.00002   0.00002   0.00000   0.00002  -2.91465
   D104      -0.85510  -0.00001   0.00006   0.00003   0.00008  -0.85502
   D105      -0.96026   0.00001   0.00006   0.00013   0.00019  -0.96007
   D106       1.22970   0.00001   0.00018   0.00001   0.00019   1.22989
   D107      -2.99392   0.00001   0.00022   0.00003   0.00025  -2.99367
   D108      -2.97821  -0.00000   0.00006   0.00006   0.00012  -2.97808
   D109      -0.78825   0.00000   0.00019  -0.00006   0.00012  -0.78812
   D110       1.27132   0.00001   0.00022  -0.00004   0.00019   1.27150
   D111      -1.02668  -0.00001  -0.00004   0.00057   0.00053  -1.02615
   D112      -3.10857  -0.00001   0.00008   0.00043   0.00051  -3.10806
   D113       1.07716  -0.00001  -0.00002   0.00051   0.00050   1.07765
   D114       1.11662   0.00001   0.00005   0.00073   0.00078   1.11739
   D115      -0.96528   0.00000   0.00016   0.00059   0.00076  -0.96452
   D116      -3.06273   0.00001   0.00007   0.00067   0.00074  -3.06199
   D117      -3.13712   0.00001   0.00006   0.00072   0.00078  -3.13634
   D118       1.06417   0.00000   0.00017   0.00059   0.00076   1.06493
   D119      -1.03329   0.00001   0.00008   0.00067   0.00075  -1.03254
   D120       3.06775   0.00002   0.00031   0.00027   0.00059   3.06834
   D121      -1.13226   0.00001   0.00036   0.00017   0.00053  -1.13173
   D122       0.99649   0.00002   0.00035   0.00031   0.00066   0.99715
   D123      -1.11066   0.00000   0.00019   0.00023   0.00042  -1.11024
   D124       0.97251  -0.00000   0.00023   0.00012   0.00036   0.97287
   D125       3.10126   0.00001   0.00022   0.00026   0.00049   3.10175
   D126       0.85798   0.00001   0.00020   0.00014   0.00034   0.85832
   D127       2.94115   0.00000   0.00024   0.00004   0.00028   2.94143
   D128      -1.21329   0.00001   0.00024   0.00018   0.00041  -1.21288
   D129      -0.89688  -0.00002  -0.00020  -0.00015  -0.00036  -0.89724
   D130      -3.06710  -0.00001  -0.00012  -0.00021  -0.00032  -3.06742
   D131       1.20141  -0.00000  -0.00025   0.00002  -0.00023   1.20118
   D132      -3.05059  -0.00001  -0.00016  -0.00012  -0.00028  -3.05087
   D133       1.06238  -0.00000  -0.00008  -0.00017  -0.00025   1.06213
   D134      -0.95230   0.00000  -0.00021   0.00006  -0.00016  -0.95245
   D135       1.25121  -0.00002  -0.00010  -0.00004  -0.00014   1.25107
   D136      -0.91901  -0.00001  -0.00002  -0.00010  -0.00011  -0.91912
   D137      -2.93369  -0.00000  -0.00015   0.00013  -0.00002  -2.93371
   D138       1.56931   0.00000  -0.00030   0.00020  -0.00011   1.56920
   D139      -0.52142  -0.00000  -0.00029   0.00014  -0.00015  -0.52157
   D140      -2.66111  -0.00001  -0.00065   0.00021  -0.00044  -2.66154
   D141      -1.51061   0.00001  -0.00003   0.00013   0.00010  -1.51051
   D142       2.68184   0.00000  -0.00001   0.00007   0.00006   2.68190
   D143       0.54216  -0.00001  -0.00037   0.00014  -0.00023   0.54193
   D144       1.17330  -0.00000   0.00015  -0.00011   0.00004   1.17334
   D145      -0.95510  -0.00000   0.00002  -0.00002   0.00001  -0.95510
   D146      -3.02358  -0.00000   0.00011  -0.00008   0.00003  -3.02355
   D147      -3.05176   0.00000   0.00003   0.00003   0.00006  -3.05170
   D148       1.10301   0.00000  -0.00010   0.00012   0.00003   1.10304
   D149      -0.96546   0.00000  -0.00001   0.00006   0.00005  -0.96541
   D150      -0.95473   0.00000   0.00005   0.00004   0.00009  -0.95465
   D151      -3.08314   0.00000  -0.00008   0.00013   0.00005  -3.08309
   D152       1.13157   0.00000   0.00001   0.00007   0.00008   1.13165
   D153       0.83480  -0.00000  -0.00037   0.00013  -0.00024   0.83457
   D154      -1.32265   0.00000  -0.00038   0.00009  -0.00029  -1.32294
   D155       2.91320  -0.00000  -0.00034  -0.00000  -0.00034   2.91286
   D156      -1.19833  -0.00000  -0.00043   0.00019  -0.00024  -1.19857
   D157       2.92740   0.00000  -0.00044   0.00015  -0.00030   2.92710
   D158       0.88007  -0.00000  -0.00040   0.00005  -0.00035   0.87972
   D159       2.97899  -0.00000  -0.00031   0.00005  -0.00025   2.97874
   D160       0.82154  -0.00000  -0.00032   0.00001  -0.00031   0.82123
   D161      -1.22579  -0.00000  -0.00028  -0.00008  -0.00036  -1.22615
   D162      -0.84224   0.00001   0.00007   0.00030   0.00037  -0.84188
   D163       1.13298   0.00001  -0.00004   0.00033   0.00029   1.13327
   D164      -2.92603   0.00000  -0.00006   0.00023   0.00017  -2.92586
   D165      -2.92428   0.00000   0.00040   0.00020   0.00060  -2.92369
   D166      -0.94906   0.00000   0.00029   0.00023   0.00052  -0.94854
   D167       1.27512  -0.00001   0.00027   0.00013   0.00040   1.27551
   D168       1.21459   0.00000   0.00023   0.00013   0.00036   1.21494
   D169      -3.09338   0.00000   0.00012   0.00016   0.00028  -3.09310
   D170      -0.86920  -0.00001   0.00010   0.00006   0.00016  -0.86904
   D171       1.23977  -0.00006   0.00122  -0.00037   0.00085   1.24062
   D172      -0.77692  -0.00002   0.00103  -0.00031   0.00072  -0.77619
   D173      -2.84344  -0.00002   0.00053  -0.00004   0.00049  -2.84294
   D174      -2.99759  -0.00005   0.00140  -0.00031   0.00109  -2.99650
   D175       1.26891  -0.00000   0.00121  -0.00025   0.00096   1.26988
   D176      -0.79761  -0.00000   0.00072   0.00002   0.00073  -0.79688
   D177      -0.81703  -0.00006   0.00140  -0.00023   0.00117  -0.81586
   D178      -2.83371  -0.00002   0.00121  -0.00017   0.00104  -2.83267
   D179       1.38295  -0.00001   0.00071   0.00010   0.00081   1.38376
   D180       1.60663   0.00000  -0.00000  -0.00008  -0.00009   1.60655
   D181      -2.70939  -0.00000  -0.00005  -0.00012  -0.00017  -2.70956
   D182      -0.53953  -0.00001  -0.00017   0.00000  -0.00017  -0.53970
   D183      -0.40350  -0.00000  -0.00011   0.00001  -0.00010  -0.40360
   D184       1.56366  -0.00001  -0.00016  -0.00003  -0.00018   1.56348
   D185      -2.54967  -0.00001  -0.00028   0.00009  -0.00018  -2.54985
   D186      -2.62709   0.00003  -0.00001   0.00006   0.00005  -2.62704
   D187      -0.65992   0.00002  -0.00005   0.00002  -0.00003  -0.65995
   D188       1.50993   0.00002  -0.00017   0.00014  -0.00003   1.50990
   D189      -0.38761  -0.00001   0.00027   0.00009   0.00036  -0.38725
   D190       1.68444  -0.00001   0.00008   0.00025   0.00032   1.68476
   D191      -2.50941  -0.00001   0.00010   0.00013   0.00024  -2.50917
   D192      -2.39387   0.00000   0.00041   0.00007   0.00048  -2.39340
   D193      -0.32183   0.00000   0.00022   0.00023   0.00045  -0.32139
   D194       1.76751  -0.00000   0.00024   0.00011   0.00036   1.76787
   D195       2.00736   0.00000   0.00042   0.00002   0.00044   2.00780
   D196      -2.20379   0.00000   0.00023   0.00017   0.00041  -2.20338
   D197      -0.11444  -0.00001   0.00026   0.00006   0.00032  -0.11413
   D198       2.98866  -0.00002  -0.00028  -0.00009  -0.00038   2.98829
   D199       0.90951  -0.00002  -0.00033  -0.00010  -0.00043   0.90908
   D200      -1.24345  -0.00002  -0.00007  -0.00040  -0.00046  -1.24391
   D201      -1.30828  -0.00000  -0.00018  -0.00011  -0.00029  -1.30857
   D202       2.89575  -0.00000  -0.00023  -0.00012  -0.00035   2.89540
   D203       0.74279  -0.00000   0.00003  -0.00041  -0.00038   0.74241
   D204       0.62807   0.00002  -0.00015  -0.00001  -0.00016   0.62791
   D205      -1.45108   0.00002  -0.00020  -0.00002  -0.00022  -1.45130
   D206       2.67914   0.00001   0.00007  -0.00032  -0.00025   2.67889
   D207      -0.96210  -0.00000   0.00004  -0.00004  -0.00001  -0.96211
   D208       1.18760  -0.00001   0.00015  -0.00017  -0.00002   1.18758
   D209      -3.07610  -0.00000   0.00005  -0.00007  -0.00002  -3.07612
   D210       1.09127  -0.00000   0.00021   0.00001   0.00023   1.09149
   D211      -3.04222  -0.00001   0.00033  -0.00011   0.00022  -3.04200
   D212      -1.02274  -0.00000   0.00023  -0.00001   0.00022  -1.02252
   D213      -3.03066   0.00002   0.00046  -0.00007   0.00039  -3.03027
   D214      -0.88096   0.00001   0.00058  -0.00020   0.00038  -0.88058
   D215       1.13852   0.00001   0.00048  -0.00010   0.00038   1.13890
   D216       1.03532   0.00001  -0.00002  -0.00010  -0.00011   1.03520
   D217      -1.08714   0.00002  -0.00039   0.00013  -0.00026  -1.08741
   D218      -3.14054   0.00000  -0.00019  -0.00023  -0.00042  -3.14095
   D219      -1.00917  -0.00000  -0.00018  -0.00006  -0.00024  -1.00941
   D220      -3.13163   0.00001  -0.00055   0.00016  -0.00038  -3.13202
   D221       1.09816  -0.00001  -0.00034  -0.00019  -0.00054   1.09762
   D222      -3.13318  -0.00000  -0.00009  -0.00007  -0.00015  -3.13334
   D223       1.02754   0.00001  -0.00046   0.00015  -0.00030   1.02724
   D224      -1.02585  -0.00001  -0.00025  -0.00020  -0.00046  -1.02631
   D225      -1.11888   0.00001  -0.00066   0.00009  -0.00057  -1.11945
   D226       1.04197  -0.00000  -0.00122   0.00021  -0.00101   1.04096
   D227       3.08592  -0.00001  -0.00093   0.00005  -0.00088   3.08504
   D228       0.91848   0.00000  -0.00082   0.00003  -0.00078   0.91769
   D229       3.07933  -0.00001  -0.00137   0.00015  -0.00122   3.07811
   D230      -1.15990  -0.00001  -0.00108  -0.00001  -0.00110  -1.16100
   D231       3.06946   0.00001  -0.00088   0.00006  -0.00082   3.06864
   D232      -1.05287   0.00000  -0.00143   0.00017  -0.00126  -1.05413
   D233       0.99108  -0.00000  -0.00115   0.00001  -0.00114   0.98994
   D234       2.34486  -0.00003  -0.00201  -0.00013  -0.00214   2.34272
   D235      -1.83087  -0.00004  -0.00178  -0.00030  -0.00208  -1.83295
   D236       0.23499  -0.00002  -0.00179  -0.00012  -0.00191   0.23308
   D237       0.10764   0.00000  -0.00111  -0.00004  -0.00115   0.10649
   D238       2.21509  -0.00000  -0.00087  -0.00022  -0.00109   2.21400
   D239      -2.00224   0.00001  -0.00089  -0.00003  -0.00092  -2.00316
   D240      -1.88670   0.00000  -0.00146   0.00001  -0.00146  -1.88816
   D241       0.22075  -0.00001  -0.00123  -0.00017  -0.00140   0.21935
   D242       2.28661   0.00001  -0.00125   0.00002  -0.00123   2.28538
   D243      -0.45462  -0.00001  -0.00027  -0.00011  -0.00038  -0.45500
   D244      -2.52871   0.00000  -0.00026  -0.00002  -0.00029  -2.52899
   D245       1.62435   0.00000  -0.00020  -0.00008  -0.00028   1.62406
   D246      -2.59484   0.00000  -0.00024  -0.00015  -0.00039  -2.59523
   D247       1.61426   0.00001  -0.00024  -0.00006  -0.00030   1.61396
   D248      -0.51587   0.00001  -0.00017  -0.00012  -0.00030  -0.51617
   D249       1.62539  -0.00001  -0.00033  -0.00016  -0.00048   1.62491
   D250      -0.44869  -0.00000  -0.00032  -0.00007  -0.00039  -0.44908
   D251      -2.57882  -0.00000  -0.00026  -0.00013  -0.00039  -2.57921
   D252      -1.75733   0.00001  -0.00022  -0.00013  -0.00035  -1.75768
   D253       0.33064   0.00001  -0.00013  -0.00022  -0.00035   0.33029
   D254       2.44685   0.00000  -0.00028  -0.00007  -0.00035   2.44650
   D255       2.55898  -0.00000  -0.00017  -0.00008  -0.00025   2.55873
   D256      -1.63623   0.00000  -0.00007  -0.00017  -0.00024  -1.63648
   D257       0.47998  -0.00000  -0.00023  -0.00002  -0.00025   0.47973
   D258       0.39638   0.00001  -0.00019  -0.00006  -0.00025   0.39613
   D259       2.48435   0.00001  -0.00010  -0.00015  -0.00025   2.48410
   D260      -1.68262   0.00000  -0.00025   0.00000  -0.00025  -1.68287
         Item               Value     Threshold  Converged?
 Maximum Force            0.000112     0.000450     YES
 RMS     Force            0.000018     0.000300     YES
 Maximum Displacement     0.045015     0.001800     NO 
 RMS     Displacement     0.003476     0.001200     NO 
 Predicted change in Energy=-8.065961D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C25H39NO9
 Framework group  C1[X(C25H39NO9)]
 Deg. of freedom   216
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -0.334759   -2.497151    1.485842
      2          1           0       -0.975560   -3.085934    1.046039
      3          8           0        5.276938   -1.109825   -0.813805
      4          1           0        5.376500   -0.913784    0.135679
      5          8           0        2.179492    0.660242    1.609804
      6          8           0        0.784939    3.387587   -0.185322
      7          8           0       -1.766941   -2.589099   -0.718202
      8          1           0       -0.993765   -2.766478   -1.285310
      9          8           0        0.872436   -2.524640   -1.210362
     10          8           0       -4.645851    0.313347    1.200661
     11          8           0       -3.873181   -0.505551   -1.896470
     12          8           0        4.188438   -0.211663    1.561146
     13          7           0       -0.064922   -0.186444    1.519244
     14          6           0       -2.805945   -1.052910    0.700598
     15          1           0       -3.617679   -1.576735    0.182278
     16          1           0       -2.690316   -1.529788    1.684461
     17          6           0        0.783996    1.007369   -0.418139
     18          6           0       -0.431929   -0.228835    2.930404
     19          1           0       -1.342129   -0.832894    3.034983
     20          1           0       -0.705695    0.801994    3.218896
     21          6           0       -2.809481    0.360093   -1.649208
     22          1           0       -2.676383    1.019829   -2.533888
     23          6           0        3.183611    0.096232    0.954062
     24          6           0        2.960091    2.454668   -0.671183
     25          1           0        3.195127    2.616613    0.393397
     26          1           0        3.327278    3.341590   -1.213475
     27          6           0       -0.244457   -1.359160    0.668823
     28          6           0       -1.561147   -1.285472   -0.170333
     29          6           0       -0.650845    1.048773   -1.018949
     30          1           0       -0.489388    1.454224   -2.030491
     31          6           0        0.781797    0.850752    1.102539
     32          1           0        0.513420    1.783622    1.612009
     33          6           0        3.060633   -0.069377   -0.560118
     34          6           0        1.026758   -1.525935   -0.218838
     35          1           0        1.768408   -1.883086    0.516236
     36          6           0       -1.687197    1.983430   -0.327540
     37          1           0       -1.425496    2.214937    0.713314
     38          1           0       -1.739783    2.946816   -0.855355
     39          6           0        3.638159    1.205781   -1.202781
     40          1           0        4.722988    1.237057   -1.025583
     41          1           0        3.491478    1.125218   -2.295712
     42          6           0       -3.027224    1.236773   -0.412060
     43          1           0       -3.874878    1.924115   -0.553033
     44          6           0        1.564273   -0.236959   -0.899457
     45          1           0        1.454514   -0.358696   -1.989108
     46          6           0       -3.278353    0.388360    0.859692
     47          1           0       -2.741367    0.868847    1.700812
     48          6           0        3.903590   -1.277109   -1.025929
     49          1           0        3.552051   -2.199103   -0.528457
     50          1           0        3.749282   -1.407348   -2.110412
     51          6           0        1.451820    2.346734   -0.855536
     52          1           0        1.259614    2.427357   -1.944534
     53          6           0       -1.431178   -0.256225   -1.309487
     54          1           0       -0.980334   -0.770106   -2.172409
     55          6           0       -3.743672   -1.267490   -3.063588
     56          1           0       -4.700052   -1.789248   -3.223539
     57          1           0       -2.939826   -2.021329   -2.972109
     58          1           0       -3.536800   -0.625136   -3.944461
     59          6           0        1.273312   -3.836316   -0.871628
     60          1           0        1.189420   -4.437106   -1.789335
     61          1           0        0.639157   -4.278323   -0.085436
     62          1           0        2.323183   -3.854814   -0.528557
     63          6           0       -5.140323    1.434532    1.870764
     64          1           0       -6.200188    1.242380    2.100587
     65          1           0       -5.079460    2.358346    1.260162
     66          1           0       -4.595993    1.614672    2.821156
     67          6           0        0.713136    4.603306   -0.873256
     68          1           0        0.189153    4.487006   -1.843775
     69          1           0        1.712616    5.040452   -1.063451
     70          1           0        0.140786    5.301905   -0.243928
     71          6           0        0.637269   -0.763083    3.882883
     72          1           0        0.920980   -1.789252    3.599958
     73          1           0        0.240736   -0.782310    4.913399
     74          1           0        1.540613   -0.133979    3.867523
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.1879162           0.1082358           0.0972847
 Standard basis: def2SVPP (5D, 7F)
 There are   603 symmetry adapted cartesian basis functions of A   symmetry.
 There are   568 symmetry adapted basis functions of A   symmetry.
   568 basis functions,  1031 primitive gaussians,   603 cartesian basis functions
   134 alpha electrons      134 beta electrons
       nuclear repulsion energy      4768.4935326948 Hartrees.
 NAtoms=   74 NActive=   74 NUniq=   74 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Nuclear repulsion after empirical dispersion term =     4768.3966510727 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : C-PCM.
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : On-the-fly selection.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   74.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Chloroform, Eps=   4.711300 Eps(inf)=   2.090627
 ------------------------------------------------------------------------------
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   41616 NPrTT=  166748 LenC2=   38213 LenP2D=  100308.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   568 RedAO= T EigKep=  3.07D-04  NBF=   568
 NBsUse=   568 1.00D-06 EigRej= -1.00D+00 NBFU=   568
 Initial guess from the checkpoint file:  "checkpoint.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000263   -0.000055   -0.000023 Ang=   0.03 deg.
 ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor= 4639 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor= 4639 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Inv3:  Mode=1 IEnd=    42525675.
 Iteration    1 A*A^-1 deviation from unit magnitude is 8.44D-15 for   3747.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.78D-15 for   3756    942.
 Iteration    1 A^-1*A deviation from unit magnitude is 8.66D-15 for   3747.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.55D-15 for   3753    938.
 Error on total polarization charges =  0.00896
 SCF Done:  E(RwB97XD) =  -1706.07877204     A.U. after    8 cycles
            NFock=  8  Conv=0.47D-08     -V/T= 2.0094
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   41616 NPrTT=  166748 LenC2=   38213 LenP2D=  100308.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8          -0.000025856    0.000003477   -0.000043615
      2        1          -0.000023116   -0.000006393    0.000000795
      3        8          -0.000016635    0.000019028    0.000027548
      4        1          -0.000002719   -0.000017203   -0.000015363
      5        8           0.000003755    0.000010658   -0.000012694
      6        8          -0.000005487    0.000004555    0.000009013
      7        8          -0.000014303   -0.000017048   -0.000027809
      8        1           0.000024369    0.000014733    0.000002651
      9        8           0.000057038    0.000059571    0.000062416
     10        8           0.000005844    0.000004282   -0.000004294
     11        8          -0.000006342    0.000003902    0.000005903
     12        8          -0.000010577   -0.000007628    0.000000719
     13        7          -0.000022813    0.000013396   -0.000021734
     14        6           0.000004701   -0.000000341    0.000024117
     15        1           0.000002425   -0.000004997   -0.000003606
     16        1           0.000000414   -0.000001147   -0.000005216
     17        6           0.000003188   -0.000001412    0.000003575
     18        6           0.000007484   -0.000010881    0.000005244
     19        1           0.000000685    0.000005159   -0.000008175
     20        1           0.000001144    0.000003730   -0.000000181
     21        6           0.000006387    0.000004485    0.000007491
     22        1          -0.000001117   -0.000003205    0.000001418
     23        6           0.000017841    0.000001486    0.000004619
     24        6          -0.000002274    0.000004604    0.000002036
     25        1          -0.000002374    0.000003218    0.000002468
     26        1           0.000000863   -0.000000569    0.000003148
     27        6           0.000020670   -0.000001438    0.000034555
     28        6           0.000018742   -0.000006278   -0.000005232
     29        6           0.000008172    0.000003332    0.000006138
     30        1          -0.000002767   -0.000000823   -0.000000521
     31        6           0.000006950   -0.000005065   -0.000001061
     32        1          -0.000014969   -0.000006399    0.000001090
     33        6           0.000007067    0.000004207   -0.000006992
     34        6          -0.000006531   -0.000064412   -0.000018067
     35        1          -0.000001139   -0.000006073    0.000007949
     36        6          -0.000006553   -0.000006690    0.000009433
     37        1          -0.000005693    0.000006475    0.000005509
     38        1          -0.000002086    0.000000868   -0.000000559
     39        6          -0.000001598    0.000000224    0.000000806
     40        1           0.000000027    0.000000400    0.000001483
     41        1          -0.000000060    0.000001203    0.000001951
     42        6          -0.000000129    0.000005304   -0.000011903
     43        1          -0.000001141   -0.000000827    0.000001646
     44        6          -0.000014103    0.000000694   -0.000002948
     45        1           0.000000187   -0.000006640    0.000001180
     46        6          -0.000004926   -0.000011914   -0.000001500
     47        1          -0.000000561    0.000003012    0.000001193
     48        6          -0.000003956    0.000006820   -0.000002698
     49        1           0.000008959   -0.000004029   -0.000009154
     50        1           0.000011212    0.000000626   -0.000004033
     51        6           0.000005388    0.000003159   -0.000004866
     52        1           0.000000397   -0.000000421   -0.000001394
     53        6           0.000002080   -0.000007401   -0.000004804
     54        1           0.000003551    0.000001725    0.000001985
     55        6           0.000002445    0.000002216   -0.000003560
     56        1           0.000004747   -0.000002542    0.000001295
     57        1          -0.000003762   -0.000002283    0.000002826
     58        1           0.000003124   -0.000007780    0.000004539
     59        6          -0.000114519   -0.000057178   -0.000017475
     60        1          -0.000005736    0.000004554   -0.000031138
     61        1           0.000070766    0.000049746    0.000049463
     62        1           0.000025163    0.000002426   -0.000007544
     63        6           0.000001106    0.000004502   -0.000006679
     64        1          -0.000000182    0.000001891   -0.000001198
     65        1           0.000002533   -0.000007607    0.000002157
     66        1          -0.000006254    0.000003199    0.000005275
     67        6           0.000006586    0.000005585    0.000000844
     68        1           0.000000098    0.000000058   -0.000000085
     69        1          -0.000007521   -0.000002012    0.000005167
     70        1          -0.000002880    0.000003408    0.000001893
     71        6          -0.000005388    0.000005695   -0.000010491
     72        1           0.000000423   -0.000001979   -0.000004874
     73        1           0.000000368    0.000000956   -0.000005081
     74        1          -0.000000827    0.000002046   -0.000004996
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000114519 RMS     0.000016334

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000147665 RMS     0.000015045
 Search for a local minimum.
 Step number  29 out of a maximum of  444
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    7    8    9   10   11
                                                     12   13   14   15   16
                                                     17   18   19   20   21
                                                     22   23   24   25   26
                                                     27   28   29
 DE= -2.59D-07 DEPred=-8.07D-07 R= 3.21D-01
 Trust test= 3.21D-01 RLast= 3.29D-02 DXMaxT set to 2.78D-01
 ITU=  0  1 -1  0  0  1  0  0 -1  0  0  0  0  1  1  1  1  0  1  0
 ITU=  1  1  0  1  1  0  0  1  0
     Eigenvalues ---    0.00001   0.00034   0.00263   0.00363   0.00453
     Eigenvalues ---    0.00611   0.00652   0.00673   0.00743   0.00929
     Eigenvalues ---    0.01012   0.01181   0.01256   0.01281   0.01365
     Eigenvalues ---    0.01386   0.01417   0.01441   0.01452   0.01522
     Eigenvalues ---    0.01671   0.01714   0.01869   0.02165   0.02363
     Eigenvalues ---    0.02403   0.02474   0.02666   0.02876   0.03117
     Eigenvalues ---    0.03189   0.03351   0.03688   0.03817   0.03923
     Eigenvalues ---    0.04068   0.04123   0.04135   0.04251   0.04398
     Eigenvalues ---    0.04453   0.04580   0.04727   0.04768   0.04835
     Eigenvalues ---    0.04872   0.04975   0.05007   0.05179   0.05271
     Eigenvalues ---    0.05325   0.05390   0.05441   0.05458   0.05526
     Eigenvalues ---    0.05577   0.05611   0.05696   0.05790   0.05837
     Eigenvalues ---    0.05892   0.05972   0.06119   0.06549   0.06571
     Eigenvalues ---    0.06905   0.07081   0.07143   0.07211   0.07257
     Eigenvalues ---    0.07555   0.07770   0.07846   0.07955   0.08076
     Eigenvalues ---    0.08145   0.08302   0.08697   0.08921   0.09046
     Eigenvalues ---    0.09184   0.09705   0.09929   0.09944   0.09979
     Eigenvalues ---    0.10061   0.10151   0.10333   0.10432   0.10462
     Eigenvalues ---    0.10488   0.10523   0.10596   0.10726   0.10995
     Eigenvalues ---    0.11118   0.11507   0.11697   0.12197   0.12601
     Eigenvalues ---    0.13150   0.13239   0.13995   0.14469   0.14887
     Eigenvalues ---    0.15087   0.15518   0.15711   0.15805   0.15967
     Eigenvalues ---    0.15994   0.15997   0.16001   0.16001   0.16002
     Eigenvalues ---    0.16012   0.16031   0.16087   0.16154   0.16186
     Eigenvalues ---    0.16313   0.16429   0.16796   0.17318   0.18062
     Eigenvalues ---    0.18259   0.18616   0.19074   0.20578   0.21491
     Eigenvalues ---    0.22173   0.23158   0.23197   0.23653   0.24255
     Eigenvalues ---    0.24557   0.24853   0.25058   0.25239   0.25352
     Eigenvalues ---    0.25832   0.25861   0.26114   0.26216   0.26531
     Eigenvalues ---    0.27002   0.27319   0.27713   0.28054   0.28257
     Eigenvalues ---    0.28518   0.28889   0.28941   0.29461   0.29699
     Eigenvalues ---    0.30047   0.31788   0.32139   0.32717   0.33309
     Eigenvalues ---    0.34844   0.37009   0.37537   0.37976   0.39614
     Eigenvalues ---    0.39791   0.40466   0.40872   0.41596   0.42237
     Eigenvalues ---    0.42362   0.42609   0.42739   0.43949   0.45328
     Eigenvalues ---    0.45896   0.51210   0.51299   0.51371   0.51381
     Eigenvalues ---    0.51385   0.51399   0.51403   0.51460   0.51674
     Eigenvalues ---    0.53259   0.53311   0.53350   0.53373   0.53381
     Eigenvalues ---    0.53396   0.53413   0.53418   0.53454   0.53544
     Eigenvalues ---    0.53819   0.54138   0.54316   0.54946   0.55322
     Eigenvalues ---    0.55420   0.55432   0.55449   0.55468   0.55477
     Eigenvalues ---    0.55498   0.55503   0.55516   0.55630   0.55679
     Eigenvalues ---    0.55818   0.56500   0.68292   0.96679   1.00614
     Eigenvalues ---    1.00985
 Eigenvalue     1 is   1.21D-05 Eigenvector:
                          D25       D26       D24       D36       D38
   1                   -0.48392  -0.48047  -0.47603   0.18150   0.17794
                          D37       D22       D21       D23       D14
   1                    0.17199  -0.16847  -0.16529  -0.15091  -0.14640
 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:    29   28   27   26   25   24   23   22   21   20
 RFO step:  Lambda=-4.99754004D-06.
 DIIS inversion failure, remove point  10.
 DIIS inversion failure, remove point   9.
 DIIS inversion failure, remove point   8.
 DIIS inversion failure, remove point   7.
 RFO-DIIS uses    6 points instead of   10
 DidBck=T Rises=F RFO-DIIS coefs:    0.48755    0.81569   -0.12443   -2.00000    1.31172
                  RFO-DIIS coefs:    0.50947    0.00000    0.00000    0.00000    0.00000
 Iteration  1 RMS(Cart)=  0.00710873 RMS(Int)=  0.00005135
 Iteration  2 RMS(Cart)=  0.00006084 RMS(Int)=  0.00000100
 Iteration  3 RMS(Cart)=  0.00000001 RMS(Int)=  0.00000100
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.84257  -0.00001  -0.00037   0.00027  -0.00010   1.84248
    R2        2.65283   0.00003  -0.00004   0.00078   0.00073   2.65356
    R3        1.84175  -0.00002  -0.00014   0.00035   0.00021   1.84196
    R4        2.64499   0.00002   0.00013   0.00092   0.00104   2.64603
    R5        2.50441  -0.00000   0.00022  -0.00050  -0.00028   2.50413
    R6        2.83280  -0.00001   0.00003  -0.00139  -0.00136   2.83144
    R7        2.65726   0.00000   0.00001  -0.00076  -0.00075   2.65651
    R8        2.64317   0.00000   0.00001  -0.00065  -0.00063   2.64254
    R9        1.84273  -0.00003  -0.00050   0.00112   0.00062   1.84335
   R10        2.70036   0.00002   0.00016   0.00099   0.00116   2.70152
   R11        2.67538  -0.00008  -0.00123   0.00086  -0.00037   2.67501
   R12        2.66976   0.00003  -0.00025   0.00114   0.00089   2.67065
   R13        2.66708   0.00001   0.00001  -0.00052  -0.00052   2.66657
   R14        2.63926  -0.00000   0.00002  -0.00059  -0.00057   2.63869
   R15        2.63340  -0.00000   0.00001  -0.00053  -0.00052   2.63288
   R16        2.64527   0.00000   0.00000  -0.00009  -0.00009   2.64518
   R17        2.29353   0.00001  -0.00001   0.00052   0.00052   2.29405
   R18        2.75658  -0.00001  -0.00010  -0.00060  -0.00069   2.75589
   R19        2.75842  -0.00003   0.00003  -0.00099  -0.00097   2.75746
   R20        2.64990   0.00001   0.00016  -0.00021  -0.00005   2.64985
   R21        2.07178   0.00000  -0.00000  -0.00045  -0.00045   2.07133
   R22        2.07764  -0.00000   0.00005   0.00012   0.00017   2.07781
   R23        2.90436  -0.00000  -0.00001   0.00044   0.00043   2.90479
   R24        2.88190  -0.00001   0.00003  -0.00032  -0.00029   2.88161
   R25        2.94061  -0.00000  -0.00028   0.00009  -0.00019   2.94042
   R26        2.88887  -0.00001   0.00001   0.00033   0.00033   2.88920
   R27        2.92074   0.00001  -0.00025   0.00013  -0.00012   2.92062
   R28        2.94652  -0.00001  -0.00027   0.00062   0.00035   2.94687
   R29        2.07379   0.00001   0.00006  -0.00054  -0.00048   2.07330
   R30        2.08794   0.00000   0.00003  -0.00019  -0.00016   2.08778
   R31        2.88814  -0.00000  -0.00001  -0.00056  -0.00057   2.88757
   R32        2.10059   0.00000  -0.00001  -0.00020  -0.00021   2.10038
   R33        2.89475  -0.00001  -0.00003  -0.00036  -0.00039   2.89436
   R34        2.92449  -0.00001  -0.00004  -0.00083  -0.00087   2.92361
   R35        2.88781  -0.00000   0.00018  -0.00008   0.00011   2.88792
   R36        2.08282   0.00000   0.00003  -0.00021  -0.00018   2.08263
   R37        2.08345   0.00000   0.00002  -0.00063  -0.00061   2.08284
   R38        2.86721   0.00001   0.00019  -0.00006   0.00013   2.86735
   R39        2.87867   0.00000   0.00012  -0.00025  -0.00013   2.87853
   R40        2.95383   0.00003  -0.00040   0.00107   0.00066   2.95450
   R41        2.94685  -0.00004  -0.00102   0.00099  -0.00003   2.94682
   R42        2.91160  -0.00000   0.00012   0.00073   0.00085   2.91244
   R43        2.08185   0.00000  -0.00001  -0.00042  -0.00043   2.08142
   R44        2.94316  -0.00000  -0.00014  -0.00052  -0.00066   2.94250
   R45        2.92533  -0.00000  -0.00017  -0.00050  -0.00067   2.92466
   R46        2.07167  -0.00001  -0.00004  -0.00032  -0.00036   2.07131
   R47        2.91078   0.00000  -0.00012  -0.00034  -0.00046   2.91032
   R48        2.91675  -0.00002  -0.00023   0.00030   0.00008   2.91683
   R49        2.91911   0.00000   0.00008   0.00030   0.00038   2.91948
   R50        2.08550   0.00000   0.00029  -0.00056  -0.00028   2.08523
   R51        2.93585  -0.00001  -0.00052  -0.00051  -0.00103   2.93481
   R52        2.07480   0.00001   0.00006  -0.00043  -0.00037   2.07442
   R53        2.07824  -0.00000   0.00002  -0.00010  -0.00007   2.07817
   R54        2.90324   0.00001   0.00023  -0.00029  -0.00006   2.90319
   R55        2.07804  -0.00000   0.00006  -0.00020  -0.00015   2.07789
   R56        2.08941  -0.00000  -0.00000  -0.00034  -0.00034   2.08907
   R57        2.07941  -0.00000  -0.00001  -0.00017  -0.00019   2.07923
   R58        2.92769  -0.00000   0.00003  -0.00033  -0.00030   2.92738
   R59        2.08231   0.00000   0.00001  -0.00018  -0.00017   2.08214
   R60        2.09300   0.00000  -0.00004  -0.00060  -0.00064   2.09236
   R61        2.08824  -0.00000   0.00014  -0.00012   0.00003   2.08826
   R62        2.08460   0.00000  -0.00001  -0.00016  -0.00017   2.08442
   R63        2.09526   0.00000   0.00003  -0.00003   0.00000   2.09526
   R64        2.08039  -0.00000   0.00005  -0.00000   0.00005   2.08043
   R65        2.08083   0.00000  -0.00000  -0.00021  -0.00021   2.08062
   R66        2.08967   0.00001   0.00004  -0.00058  -0.00054   2.08913
   R67        2.09696   0.00001   0.00004  -0.00065  -0.00061   2.09635
   R68        2.07885   0.00003   0.00020  -0.00015   0.00005   2.07890
   R69        2.08352   0.00006   0.00072  -0.00066   0.00006   2.08358
   R70        2.08750  -0.00002   0.00002  -0.00069  -0.00067   2.08683
   R71        2.08132   0.00000   0.00001  -0.00038  -0.00037   2.08095
   R72        2.09578   0.00001   0.00005  -0.00066  -0.00061   2.09518
   R73        2.09750   0.00001   0.00005  -0.00065  -0.00061   2.09689
   R74        2.09580   0.00000   0.00002  -0.00041  -0.00039   2.09541
   R75        2.09259   0.00001   0.00004  -0.00092  -0.00088   2.09172
   R76        2.08014  -0.00000   0.00001  -0.00041  -0.00041   2.07973
   R77        2.08176   0.00000  -0.00000  -0.00000  -0.00001   2.08175
   R78        2.08690  -0.00000   0.00000  -0.00035  -0.00035   2.08655
   R79        2.08045  -0.00000   0.00003  -0.00032  -0.00029   2.08016
    A1        1.84343   0.00002   0.00067  -0.00066   0.00001   1.84344
    A2        1.84619   0.00002   0.00035   0.00099   0.00134   1.84753
    A3        2.20569  -0.00000   0.00026   0.00040   0.00067   2.20635
    A4        2.01894  -0.00000   0.00000   0.00020   0.00020   2.01914
    A5        1.84911   0.00000   0.00108   0.00076   0.00184   1.85095
    A6        2.04440  -0.00015   0.00207  -0.00251  -0.00043   2.04396
    A7        2.00016  -0.00000  -0.00004   0.00053   0.00049   2.00064
    A8        1.99922  -0.00001   0.00000   0.00029   0.00029   1.99951
    A9        2.10518  -0.00002  -0.00012  -0.00185  -0.00198   2.10321
   A10        2.04979   0.00002   0.00026   0.00192   0.00218   2.05198
   A11        2.08906  -0.00000  -0.00042  -0.00009  -0.00051   2.08856
   A12        1.86889   0.00000   0.00014  -0.00004   0.00011   1.86900
   A13        1.83327  -0.00000   0.00012  -0.00261  -0.00249   1.83078
   A14        1.84577   0.00000   0.00006  -0.00090  -0.00083   1.84493
   A15        1.93509   0.00000   0.00002   0.00169   0.00170   1.93679
   A16        1.92745   0.00000  -0.00002   0.00055   0.00053   1.92798
   A17        2.04094  -0.00000  -0.00027   0.00089   0.00061   2.04155
   A18        1.96651  -0.00000  -0.00024  -0.00003  -0.00028   1.96623
   A19        1.94624   0.00000  -0.00012  -0.00004  -0.00016   1.94608
   A20        1.83772  -0.00000   0.00020   0.00027   0.00046   1.83818
   A21        1.80084  -0.00000  -0.00008  -0.00029  -0.00037   1.80048
   A22        1.94729   0.00000   0.00017  -0.00032  -0.00015   1.94715
   A23        1.96923  -0.00000   0.00007   0.00040   0.00046   1.96969
   A24        1.89322   0.00000  -0.00013  -0.00066  -0.00079   1.89243
   A25        1.86274   0.00001   0.00012   0.00088   0.00100   1.86374
   A26        2.02310  -0.00001  -0.00013  -0.00093  -0.00106   2.02204
   A27        1.85788  -0.00000   0.00007   0.00060   0.00067   1.85855
   A28        1.90545  -0.00000   0.00001  -0.00127  -0.00126   1.90419
   A29        1.91425   0.00001   0.00008   0.00154   0.00162   1.91587
   A30        1.89532   0.00000  -0.00001  -0.00002  -0.00003   1.89529
   A31        1.97176   0.00000  -0.00000   0.00050   0.00050   1.97226
   A32        2.06166  -0.00000   0.00008  -0.00063  -0.00055   2.06111
   A33        1.89665   0.00000   0.00011   0.00055   0.00065   1.89730
   A34        1.88014  -0.00000  -0.00006  -0.00033  -0.00039   1.87975
   A35        1.74897   0.00000  -0.00011  -0.00001  -0.00012   1.74885
   A36        2.08031   0.00001  -0.00008  -0.00015  -0.00023   2.08008
   A37        2.06623   0.00000   0.00010   0.00017   0.00027   2.06650
   A38        2.13501  -0.00001  -0.00002  -0.00029  -0.00032   2.13470
   A39        1.86071   0.00000   0.00002  -0.00015  -0.00013   1.86058
   A40        1.94341  -0.00000   0.00001  -0.00012  -0.00011   1.94330
   A41        1.91606  -0.00000   0.00000   0.00032   0.00032   1.91638
   A42        1.91876   0.00000  -0.00002  -0.00124  -0.00126   1.91750
   A43        1.90416  -0.00000  -0.00001   0.00096   0.00094   1.90511
   A44        1.91959   0.00000   0.00000   0.00025   0.00025   1.91983
   A45        1.89664   0.00000   0.00036  -0.00028   0.00008   1.89672
   A46        1.87180   0.00002   0.00089  -0.00026   0.00062   1.87242
   A47        1.87238  -0.00003  -0.00099   0.00103   0.00004   1.87242
   A48        1.95897  -0.00000   0.00021  -0.00074  -0.00053   1.95844
   A49        1.89367   0.00000  -0.00092   0.00008  -0.00084   1.89283
   A50        1.96723   0.00001   0.00043   0.00023   0.00066   1.96789
   A51        1.81179  -0.00000   0.00030  -0.00021   0.00009   1.81187
   A52        1.85890   0.00001   0.00014  -0.00018  -0.00004   1.85886
   A53        1.91569  -0.00001  -0.00040   0.00153   0.00112   1.91682
   A54        1.96618  -0.00000  -0.00031  -0.00030  -0.00061   1.96557
   A55        1.96731   0.00000  -0.00006  -0.00003  -0.00009   1.96722
   A56        1.93623  -0.00001   0.00033  -0.00069  -0.00036   1.93588
   A57        1.80202  -0.00000   0.00015  -0.00010   0.00005   1.80207
   A58        2.04668  -0.00000   0.00023  -0.00075  -0.00052   2.04616
   A59        2.11162   0.00000  -0.00049   0.00081   0.00032   2.11193
   A60        1.85905   0.00000   0.00009   0.00080   0.00088   1.85993
   A61        1.78422  -0.00000   0.00003  -0.00105  -0.00102   1.78320
   A62        1.82741   0.00000   0.00004   0.00027   0.00030   1.82771
   A63        1.94812  -0.00000   0.00037   0.00054   0.00090   1.94903
   A64        1.92654   0.00000  -0.00018   0.00004  -0.00014   1.92640
   A65        1.75091  -0.00000  -0.00001  -0.00361  -0.00362   1.74729
   A66        1.95223  -0.00000  -0.00018   0.00047   0.00029   1.95252
   A67        1.92142   0.00001   0.00000   0.00083   0.00083   1.92225
   A68        1.95568   0.00000   0.00003   0.00139   0.00142   1.95710
   A69        1.86870  -0.00000  -0.00017   0.00034   0.00016   1.86887
   A70        1.88349  -0.00000  -0.00054   0.00024  -0.00030   1.88320
   A71        1.91729   0.00000   0.00053  -0.00130  -0.00077   1.91652
   A72        1.94083  -0.00000   0.00048  -0.00105  -0.00057   1.94026
   A73        1.89318   0.00001   0.00042   0.00058   0.00100   1.89418
   A74        1.95828  -0.00000  -0.00069   0.00113   0.00044   1.95872
   A75        1.96627  -0.00010   0.00244  -0.00460  -0.00216   1.96411
   A76        1.88751  -0.00001  -0.00082   0.00192   0.00110   1.88861
   A77        1.89248   0.00009  -0.00045   0.00058   0.00013   1.89261
   A78        1.77552   0.00000  -0.00119   0.00079  -0.00040   1.77511
   A79        2.02939   0.00001   0.00043   0.00092   0.00136   2.03075
   A80        1.90477  -0.00001  -0.00067   0.00071   0.00005   1.90481
   A81        1.97011   0.00000  -0.00003  -0.00036  -0.00039   1.96972
   A82        1.92246  -0.00000  -0.00005  -0.00068  -0.00073   1.92173
   A83        1.83829  -0.00000  -0.00016  -0.00038  -0.00054   1.83774
   A84        1.85633   0.00000   0.00015  -0.00014   0.00001   1.85634
   A85        1.94178   0.00000  -0.00002   0.00072   0.00070   1.94248
   A86        1.93652   0.00000   0.00010   0.00086   0.00097   1.93749
   A87        1.94731  -0.00000  -0.00014   0.00022   0.00008   1.94738
   A88        1.94015  -0.00000   0.00003  -0.00001   0.00001   1.94016
   A89        1.92519   0.00000  -0.00005  -0.00001  -0.00006   1.92512
   A90        1.90308   0.00000   0.00005   0.00042   0.00047   1.90355
   A91        1.87796  -0.00000   0.00007  -0.00038  -0.00032   1.87765
   A92        1.86735  -0.00000   0.00006  -0.00026  -0.00020   1.86715
   A93        1.77071  -0.00000   0.00015   0.00073   0.00088   1.77159
   A94        1.94284   0.00000  -0.00004  -0.00017  -0.00022   1.94262
   A95        1.95260  -0.00000  -0.00022  -0.00014  -0.00036   1.95224
   A96        1.95560   0.00000   0.00002   0.00061   0.00063   1.95623
   A97        1.94161   0.00000   0.00016  -0.00031  -0.00015   1.94146
   A98        1.89902  -0.00000  -0.00006  -0.00063  -0.00069   1.89834
   A99        1.91087   0.00000   0.00025  -0.00006   0.00019   1.91106
   A100       1.93571  -0.00001  -0.00022  -0.00060  -0.00081   1.93490
   A101       1.92475  -0.00000   0.00041   0.00052   0.00092   1.92567
   A102       1.90624  -0.00000  -0.00158   0.00087  -0.00071   1.90553
   A103       1.90283   0.00000   0.00033  -0.00045  -0.00013   1.90271
   A104       1.88294   0.00001   0.00079  -0.00027   0.00052   1.88346
   A105       1.84950  -0.00000  -0.00005  -0.00052  -0.00057   1.84894
   A106       1.96544  -0.00000  -0.00004   0.00036   0.00033   1.96576
   A107       1.88531   0.00000   0.00002   0.00025   0.00027   1.88558
   A108       1.96243   0.00000   0.00006   0.00054   0.00060   1.96303
   A109       1.91668   0.00000  -0.00007  -0.00091  -0.00098   1.91570
   A110       1.88308   0.00000   0.00007   0.00022   0.00029   1.88338
   A111       1.97827   0.00001  -0.00022   0.00080   0.00059   1.97886
   A112       1.92158   0.00000   0.00069   0.00021   0.00090   1.92248
   A113       1.87586   0.00001   0.00005   0.00180   0.00185   1.87772
   A114       1.92088  -0.00000   0.00057  -0.00111  -0.00054   1.92034
   A115       1.88854  -0.00001  -0.00055  -0.00109  -0.00164   1.88690
   A116       1.87504  -0.00000  -0.00061  -0.00064  -0.00126   1.87378
   A117       1.87444   0.00000  -0.00024  -0.00137  -0.00161   1.87283
   A118       1.93846  -0.00000   0.00030   0.00129   0.00159   1.94005
   A119       1.90932   0.00000  -0.00003   0.00017   0.00014   1.90946
   A120       2.03867  -0.00000  -0.00006   0.00001  -0.00005   2.03862
   A121       1.83769  -0.00000   0.00003  -0.00053  -0.00050   1.83719
   A122       1.86017   0.00000  -0.00000   0.00037   0.00037   1.86054
   A123       1.93180  -0.00000   0.00014  -0.00010   0.00003   1.93183
   A124       1.72584   0.00000  -0.00015   0.00035   0.00020   1.72604
   A125       1.95904   0.00000  -0.00003   0.00040   0.00038   1.95941
   A126       2.05658   0.00000   0.00012  -0.00010   0.00002   2.05661
   A127       1.87785  -0.00000   0.00001  -0.00152  -0.00151   1.87635
   A128       1.91154  -0.00000  -0.00010   0.00119   0.00109   1.91263
   A129       1.87410   0.00000  -0.00001   0.00059   0.00057   1.87467
   A130       1.94910  -0.00000  -0.00001  -0.00148  -0.00149   1.94761
   A131       1.94338  -0.00000  -0.00002  -0.00024  -0.00026   1.94312
   A132       1.89692   0.00000  -0.00001   0.00143   0.00143   1.89834
   A133       1.89748   0.00000   0.00006  -0.00058  -0.00052   1.89696
   A134       1.90157   0.00000  -0.00000   0.00034   0.00034   1.90191
   A135       1.86022   0.00005   0.00120   0.00029   0.00149   1.86170
   A136       1.96056  -0.00014   0.00003  -0.00345  -0.00342   1.95714
   A137       1.93873   0.00001   0.00024  -0.00156  -0.00132   1.93741
   A138       1.90927   0.00003  -0.00162   0.00229   0.00068   1.90995
   A139       1.89907   0.00001   0.00126   0.00007   0.00133   1.90041
   A140       1.89492   0.00003  -0.00105   0.00244   0.00139   1.89631
   A141       1.87629  -0.00000  -0.00002   0.00011   0.00010   1.87638
   A142       1.96612  -0.00000  -0.00004   0.00004   0.00000   1.96612
   A143       1.94710  -0.00000  -0.00003  -0.00016  -0.00019   1.94691
   A144       1.88917   0.00000   0.00004  -0.00004  -0.00000   1.88917
   A145       1.89818   0.00000   0.00003   0.00012   0.00015   1.89833
   A146       1.88527   0.00000   0.00002  -0.00006  -0.00004   1.88523
   A147       1.94283   0.00000  -0.00003  -0.00022  -0.00026   1.94257
   A148       1.96196  -0.00000  -0.00003   0.00035   0.00032   1.96228
   A149       1.87247  -0.00000  -0.00002   0.00001  -0.00001   1.87246
   A150       1.89392   0.00000   0.00003   0.00008   0.00011   1.89403
   A151       1.89779   0.00000   0.00003   0.00006   0.00009   1.89788
   A152       1.89332   0.00000   0.00003  -0.00029  -0.00026   1.89306
   A153       1.92382  -0.00000  -0.00002  -0.00033  -0.00035   1.92346
   A154       1.91393  -0.00000   0.00004   0.00000   0.00005   1.91397
   A155       1.94506   0.00000  -0.00001   0.00108   0.00107   1.94613
   A156       1.89222   0.00000   0.00005  -0.00038  -0.00033   1.89189
   A157       1.89377   0.00000  -0.00009  -0.00061  -0.00070   1.89308
   A158       1.89399   0.00000   0.00003   0.00019   0.00023   1.89421
    D1        2.52156   0.00002   0.00069   0.00194   0.00263   2.52419
    D2        0.40013   0.00001  -0.00029   0.00314   0.00285   0.40298
    D3       -1.71750   0.00001  -0.00074   0.00244   0.00171  -1.71580
    D4        0.96505   0.00000  -0.00206  -0.00030  -0.00236   0.96269
    D5       -1.19498  -0.00000  -0.00317   0.00041  -0.00277  -1.19775
    D6        3.05102  -0.00000  -0.00284   0.00004  -0.00280   3.04822
    D7       -2.91033  -0.00000  -0.00105  -0.00654  -0.00758  -2.91791
    D8        0.29116  -0.00000  -0.00098  -0.00158  -0.00255   0.28860
    D9        1.66611  -0.00000   0.00097   0.00130   0.00227   1.66838
   D10       -0.51657  -0.00000   0.00107   0.00026   0.00134  -0.51524
   D11       -2.58207   0.00000   0.00112   0.00054   0.00165  -2.58042
   D12       -2.59126   0.00000  -0.00045  -0.01610  -0.01655  -2.60780
   D13        1.44325   0.00000  -0.00040  -0.01601  -0.01641   1.42684
   D14       -0.60531   0.00000  -0.00056  -0.01735  -0.01791  -0.62322
   D15        1.03567  -0.00000  -0.00088   0.00058  -0.00029   1.03538
   D16       -1.09328  -0.00000  -0.00087   0.00039  -0.00048  -1.09376
   D17        3.10999   0.00000  -0.00088   0.00053  -0.00034   3.10965
   D18        3.13393  -0.00001  -0.00459   0.00623   0.00164   3.13557
   D19       -1.07037  -0.00000  -0.00474   0.00571   0.00097  -1.06940
   D20        1.02692  -0.00001  -0.00448   0.00562   0.00114   1.02806
   D21       -1.59322   0.00005   0.01588  -0.02324  -0.00737  -1.60059
   D22        0.35513  -0.00000   0.01523  -0.02356  -0.00833   0.34680
   D23        2.41843   0.00003   0.01373  -0.02133  -0.00760   2.41083
   D24       -3.03037  -0.00003   0.06551  -0.06573  -0.00022  -3.03060
   D25        1.16202  -0.00003   0.06671  -0.06674  -0.00003   1.16200
   D26       -0.96424   0.00002   0.06788  -0.06633   0.00155  -0.96270
   D27        2.73789   0.00000   0.00001   0.00109   0.00110   2.73899
   D28       -1.39302   0.00000   0.00002   0.00163   0.00166  -1.39137
   D29        0.68468   0.00000   0.00010   0.00229   0.00239   0.68707
   D30       -3.11709   0.00000  -0.00007   0.00133   0.00126  -3.11582
   D31        1.08637  -0.00000  -0.00009   0.00129   0.00120   1.08757
   D32       -1.03746   0.00000  -0.00006   0.00145   0.00139  -1.03607
   D33        0.97464  -0.00000  -0.00014   0.00402   0.00387   0.97852
   D34        3.08000   0.00000  -0.00002   0.00502   0.00500   3.08500
   D35       -1.17137   0.00000  -0.00011   0.00495   0.00484  -1.16653
   D36       -2.99673   0.00000  -0.00043   0.02417   0.02373  -2.97300
   D37        1.20859  -0.00000  -0.00041   0.02290   0.02249   1.23108
   D38       -0.92147   0.00000  -0.00038   0.02368   0.02330  -0.89817
   D39       -0.64937  -0.00000   0.00066  -0.00037   0.00029  -0.64908
   D40       -2.64496  -0.00001   0.00058  -0.00119  -0.00061  -2.64557
   D41        1.50059  -0.00001   0.00048  -0.00324  -0.00276   1.49783
   D42        2.79001   0.00000   0.00177  -0.00030   0.00148   2.79149
   D43        0.79442  -0.00000   0.00170  -0.00112   0.00058   0.79500
   D44       -1.34321  -0.00001   0.00159  -0.00317  -0.00157  -1.34479
   D45       -0.35025  -0.00003  -0.00119  -0.00010  -0.00129  -0.35153
   D46        1.71696  -0.00001   0.00028  -0.00106  -0.00078   1.71617
   D47       -2.38073   0.00000   0.00030  -0.00121  -0.00092  -2.38165
   D48        2.48691  -0.00003  -0.00221   0.00016  -0.00205   2.48486
   D49       -1.72907  -0.00001  -0.00075  -0.00080  -0.00155  -1.73062
   D50        0.45643   0.00000  -0.00073  -0.00096  -0.00168   0.45475
   D51        1.24217  -0.00000   0.00119  -0.00102   0.00017   1.24233
   D52       -2.87269  -0.00001   0.00109  -0.00021   0.00089  -2.87181
   D53       -0.68633  -0.00000   0.00100   0.00257   0.00357  -0.68276
   D54       -1.60450   0.00001   0.00224  -0.00063   0.00161  -1.60289
   D55        0.56383   0.00000   0.00215   0.00018   0.00233   0.56616
   D56        2.75019   0.00001   0.00206   0.00296   0.00502   2.75521
   D57       -0.57760   0.00001  -0.00060  -0.00016  -0.00076  -0.57836
   D58       -2.58143  -0.00001  -0.00079   0.00032  -0.00048  -2.58191
   D59        1.49425  -0.00000  -0.00093   0.00152   0.00059   1.49484
   D60        1.43539   0.00000  -0.00036  -0.00084  -0.00119   1.43420
   D61       -0.56844  -0.00001  -0.00055  -0.00036  -0.00091  -0.56935
   D62       -2.77595  -0.00000  -0.00069   0.00085   0.00016  -2.77579
   D63       -2.61727   0.00001  -0.00061   0.00231   0.00170  -2.61557
   D64        1.66208  -0.00001  -0.00080   0.00279   0.00198   1.66407
   D65       -0.54542   0.00000  -0.00094   0.00399   0.00305  -0.54237
   D66        0.70741   0.00000   0.00019  -0.00013   0.00006   0.70747
   D67       -1.44676   0.00000   0.00023  -0.00056  -0.00033  -1.44709
   D68        2.73955   0.00000   0.00016  -0.00058  -0.00042   2.73913
   D69       -1.30874  -0.00000  -0.00000   0.00013   0.00013  -1.30860
   D70        2.82028   0.00000   0.00004  -0.00030  -0.00026   2.82003
   D71        0.72340  -0.00000  -0.00004  -0.00031  -0.00035   0.72306
   D72        2.74023  -0.00000   0.00023  -0.00355  -0.00332   2.73691
   D73        0.58606  -0.00000   0.00027  -0.00398  -0.00370   0.58236
   D74       -1.51082  -0.00000   0.00020  -0.00399  -0.00380  -1.51461
   D75        2.86059   0.00000  -0.00101   0.00246   0.00145   2.86203
   D76        0.82314  -0.00000  -0.00135   0.00194   0.00059   0.82373
   D77       -1.44551  -0.00000  -0.00111   0.00146   0.00035  -1.44516
   D78       -1.40701  -0.00000  -0.00135   0.00205   0.00071  -1.40630
   D79        2.83873  -0.00000  -0.00168   0.00153  -0.00015   2.83858
   D80        0.57008  -0.00000  -0.00145   0.00106  -0.00039   0.56969
   D81        0.73435  -0.00000  -0.00121   0.00269   0.00148   0.73583
   D82       -1.30309  -0.00000  -0.00154   0.00217   0.00062  -1.30247
   D83        2.71144  -0.00000  -0.00131   0.00170   0.00038   2.71183
   D84        3.02937   0.00000  -0.00078   0.00029  -0.00049   3.02888
   D85        0.84903   0.00000  -0.00099  -0.00078  -0.00177   0.84725
   D86       -1.31828  -0.00000  -0.00088  -0.00329  -0.00417  -1.32246
   D87        0.92806  -0.00000  -0.00046   0.00053   0.00008   0.92813
   D88       -1.25229   0.00000  -0.00067  -0.00054  -0.00121  -1.25350
   D89        2.86359  -0.00001  -0.00056  -0.00305  -0.00361   2.85998
   D90       -1.19084  -0.00000  -0.00058   0.00039  -0.00018  -1.19103
   D91        2.91200   0.00000  -0.00079  -0.00068  -0.00147   2.91053
   D92        0.74469  -0.00001  -0.00067  -0.00319  -0.00387   0.74082
   D93        2.90981   0.00000  -0.00029   0.00038   0.00009   2.90991
   D94       -1.26860  -0.00000  -0.00222   0.00104  -0.00118  -1.26978
   D95        0.81616   0.00000  -0.00111   0.00066  -0.00045   0.81571
   D96       -1.25825  -0.00000  -0.00068   0.00015  -0.00054  -1.25879
   D97        0.84652  -0.00001  -0.00262   0.00081  -0.00181   0.84471
   D98        2.93128  -0.00000  -0.00151   0.00043  -0.00108   2.93020
   D99        0.84574   0.00000  -0.00050  -0.00020  -0.00070   0.84504
   D100       2.95051  -0.00000  -0.00243   0.00046  -0.00197   2.94853
   D101      -1.24792  -0.00000  -0.00132   0.00008  -0.00124  -1.24916
   D102       1.17858  -0.00000  -0.00034   0.00101   0.00068   1.17926
   D103      -2.91465  -0.00000  -0.00019   0.00161   0.00142  -2.91323
   D104      -0.85502  -0.00000  -0.00021   0.00170   0.00150  -0.85352
   D105      -0.96007   0.00000  -0.00027   0.00107   0.00080  -0.95927
   D106       1.22989   0.00000  -0.00012   0.00166   0.00154   1.23143
   D107      -2.99367   0.00000  -0.00014   0.00176   0.00162  -2.99205
   D108      -2.97808   0.00000  -0.00032   0.00138   0.00106  -2.97703
   D109      -0.78812   0.00000  -0.00017   0.00197   0.00180  -0.78633
   D110       1.27150   0.00000  -0.00019   0.00207   0.00188   1.27338
   D111      -1.02615   0.00001   0.00079   0.00104   0.00183  -1.02432
   D112      -3.10806   0.00001   0.00072   0.00170   0.00242  -3.10564
   D113       1.07765   0.00000   0.00066   0.00076   0.00142   1.07907
   D114       1.11739  -0.00000   0.00053  -0.00153  -0.00100   1.11640
   D115      -0.96452  -0.00000   0.00046  -0.00087  -0.00040  -0.96493
   D116      -3.06199  -0.00000   0.00040  -0.00181  -0.00141  -3.06340
   D117      -3.13634  -0.00000   0.00067  -0.00066   0.00000  -3.13634
   D118       1.06493  -0.00000   0.00060  -0.00000   0.00060   1.06552
   D119      -1.03254  -0.00000   0.00053  -0.00094  -0.00041  -1.03295
   D120       3.06834  -0.00000  -0.00020  -0.00146  -0.00166   3.06668
   D121      -1.13173  -0.00000  -0.00011  -0.00042  -0.00053  -1.13226
   D122       0.99715  -0.00001  -0.00038  -0.00145  -0.00183   0.99532
   D123      -1.11024   0.00000  -0.00015  -0.00078  -0.00092  -1.11117
   D124       0.97287   0.00000  -0.00005   0.00026   0.00021   0.97308
   D125       3.10175  -0.00000  -0.00032  -0.00077  -0.00109   3.10066
   D126       0.85832  -0.00000  -0.00023  -0.00096  -0.00119   0.85713
   D127       2.94143   0.00000  -0.00014   0.00008  -0.00006   2.94137
   D128      -1.21288  -0.00000  -0.00040  -0.00095  -0.00135  -1.21423
   D129      -0.89724   0.00000  -0.00020   0.00054   0.00034  -0.89689
   D130      -3.06742  -0.00000  -0.00031   0.00050   0.00019  -3.06724
   D131       1.20118  -0.00000  -0.00011  -0.00120  -0.00130   1.19987
   D132      -3.05087   0.00000  -0.00019   0.00131   0.00111  -3.04975
   D133       1.06213   0.00000  -0.00030   0.00126   0.00096   1.06309
   D134      -0.95245   0.00000  -0.00010  -0.00043  -0.00053  -0.95299
   D135       1.25107   0.00000  -0.00024   0.00082   0.00058   1.25164
   D136      -0.91912  -0.00000  -0.00035   0.00078   0.00042  -0.91870
   D137      -2.93371  -0.00000  -0.00015  -0.00092  -0.00107  -2.93478
   D138       1.56920   0.00000   0.00056   0.00093   0.00150   1.57070
   D139      -0.52157   0.00001   0.00038   0.00186   0.00224  -0.51933
   D140      -2.66154   0.00001   0.00124   0.00112   0.00236  -2.65918
   D141      -1.51051  -0.00000   0.00064   0.00605   0.00669  -1.50382
   D142       2.68190   0.00000   0.00045   0.00698   0.00743   2.68933
   D143       0.54193   0.00001   0.00132   0.00624   0.00755   0.54948
   D144       1.17334   0.00000   0.00009   0.00006   0.00015   1.17349
   D145      -0.95510  -0.00000   0.00010  -0.00063  -0.00052  -0.95562
   D146      -3.02355   0.00000   0.00005  -0.00029  -0.00024  -3.02379
   D147      -3.05170   0.00000   0.00011  -0.00099  -0.00088  -3.05258
   D148       1.10304   0.00000   0.00013  -0.00167  -0.00155   1.10149
   D149      -0.96541   0.00000   0.00007  -0.00133  -0.00126  -0.96667
   D150      -0.95465   0.00000   0.00008  -0.00043  -0.00035  -0.95500
   D151      -3.08309  -0.00000   0.00010  -0.00112  -0.00102  -3.08411
   D152       1.13165  -0.00000   0.00004  -0.00078  -0.00074   1.13091
   D153       0.83457  -0.00000   0.00034  -0.00284  -0.00250   0.83207
   D154      -1.32294   0.00000   0.00047  -0.00208  -0.00161  -1.32456
   D155       2.91286   0.00000   0.00047  -0.00168  -0.00121   2.91165
   D156      -1.19857  -0.00000   0.00032  -0.00338  -0.00307  -1.20164
   D157       2.92710   0.00000   0.00044  -0.00263  -0.00218   2.92492
   D158       0.87972   0.00000   0.00045  -0.00223  -0.00179   0.87794
   D159       2.97874  -0.00000   0.00035  -0.00261  -0.00226   2.97648
   D160       0.82123   0.00000   0.00048  -0.00185  -0.00137   0.81986
   D161      -1.22615   0.00000   0.00048  -0.00146  -0.00097  -1.22713
   D162      -0.84188   0.00001  -0.00082   0.00198   0.00116  -0.84071
   D163       1.13327   0.00002  -0.00053   0.00147   0.00094   1.13421
   D164      -2.92586   0.00002  -0.00060   0.00063   0.00003  -2.92583
   D165      -2.92369  -0.00000  -0.00196   0.00293   0.00097  -2.92272
   D166      -0.94854   0.00000  -0.00167   0.00242   0.00074  -0.94780
   D167       1.27551  -0.00000  -0.00174   0.00158  -0.00016   1.27535
   D168       1.21494  -0.00001  -0.00123   0.00321   0.00198   1.21692
   D169      -3.09310  -0.00000  -0.00094   0.00270   0.00175  -3.09134
   D170      -0.86904  -0.00001  -0.00101   0.00186   0.00085  -0.86819
   D171       1.24062  -0.00005  -0.00434   0.00387  -0.00047   1.24014
   D172      -0.77619   0.00000  -0.00376   0.00316  -0.00060  -0.77680
   D173      -2.84294   0.00000  -0.00236   0.00129  -0.00107  -2.84402
   D174      -2.99650  -0.00006  -0.00493   0.00413  -0.00079  -2.99729
   D175       1.26988  -0.00001  -0.00434   0.00342  -0.00092   1.26895
   D176      -0.79688  -0.00001  -0.00294   0.00155  -0.00139  -0.79827
   D177      -0.81586  -0.00006  -0.00504   0.00340  -0.00164  -0.81750
   D178      -2.83267  -0.00001  -0.00446   0.00269  -0.00177  -2.83444
   D179       1.38376  -0.00001  -0.00306   0.00082  -0.00224   1.38153
   D180       1.60655  -0.00000   0.00100  -0.00161  -0.00061   1.60594
   D181      -2.70956  -0.00000   0.00098  -0.00129  -0.00031  -2.70987
   D182      -0.53970  -0.00000   0.00095  -0.00105  -0.00010  -0.53981
   D183      -0.40360  -0.00000   0.00092  -0.00230  -0.00137  -0.40497
   D184       1.56348   0.00000   0.00090  -0.00197  -0.00107   1.56241
   D185      -2.54985  -0.00000   0.00087  -0.00173  -0.00087  -2.55071
   D186      -2.62704   0.00001   0.00113  -0.00131  -0.00018  -2.62721
   D187      -0.65995   0.00001   0.00110  -0.00098   0.00012  -0.65984
   D188       1.50990   0.00001   0.00107  -0.00074   0.00033   1.51023
   D189      -0.38725  -0.00000  -0.00069  -0.00090  -0.00160  -0.38885
   D190       1.68476   0.00000  -0.00055  -0.00178  -0.00233   1.68243
   D191      -2.50917  -0.00000  -0.00055  -0.00133  -0.00188  -2.51105
   D192      -2.39340  -0.00000  -0.00107  -0.00092  -0.00199  -2.39538
   D193      -0.32139   0.00000  -0.00093  -0.00179  -0.00272  -0.32411
   D194       1.76787  -0.00000  -0.00093  -0.00134  -0.00226   1.76560
   D195       2.00780  -0.00000  -0.00115  -0.00016  -0.00131   2.00649
   D196      -2.20338   0.00000  -0.00101  -0.00103  -0.00204  -2.20542
   D197      -0.11413  -0.00000  -0.00101  -0.00058  -0.00159  -0.11571
   D198       2.98829  -0.00000   0.00079   0.00004   0.00083   2.98912
   D199       0.90908  -0.00000   0.00067  -0.00003   0.00064   0.90972
   D200      -1.24391  -0.00000   0.00065   0.00110   0.00174  -1.24217
   D201      -1.30857  -0.00000   0.00075  -0.00047   0.00029  -1.30828
   D202       2.89540  -0.00000   0.00064  -0.00054   0.00010   2.89550
   D203       0.74241  -0.00000   0.00061   0.00059   0.00120   0.74362
   D204       0.62791  -0.00000   0.00087   0.00011   0.00098   0.62888
   D205      -1.45130   0.00000   0.00076   0.00003   0.00079  -1.45051
   D206       2.67889   0.00000   0.00073   0.00116   0.00189   2.68078
   D207      -0.96211   0.00000  -0.00017   0.00161   0.00144  -0.96067
   D208       1.18758   0.00000  -0.00020   0.00204   0.00184   1.18942
   D209      -3.07612   0.00000  -0.00007   0.00174   0.00167  -3.07445
   D210       1.09149  -0.00000  -0.00066   0.00153   0.00086   1.09236
   D211      -3.04200  -0.00000  -0.00069   0.00195   0.00126  -3.04074
   D212      -1.02252  -0.00000  -0.00056   0.00165   0.00110  -1.02142
   D213      -3.03027  -0.00000  -0.00092   0.00266   0.00173  -3.02854
   D214      -0.88058  -0.00000  -0.00095   0.00308   0.00213  -0.87845
   D215       1.13890  -0.00000  -0.00082   0.00279   0.00197   1.14087
   D216       1.03520  -0.00000   0.00048  -0.00112  -0.00063   1.03457
   D217      -1.08741   0.00001   0.00158  -0.00089   0.00069  -1.08672
   D218      -3.14095  -0.00000   0.00134  -0.00080   0.00054  -3.14041
   D219      -1.00941  -0.00000   0.00075  -0.00108  -0.00033  -1.00974
   D220      -3.13202   0.00001   0.00185  -0.00085   0.00099  -3.13102
   D221       1.09762   0.00000   0.00161  -0.00076   0.00084   1.09846
   D222      -3.13334  -0.00001   0.00035  -0.00187  -0.00152  -3.13486
   D223       1.02724   0.00001   0.00145  -0.00164  -0.00020   1.02704
   D224      -1.02631  -0.00000   0.00121  -0.00156  -0.00035  -1.02666
   D225      -1.11945   0.00000   0.00194  -0.00162   0.00033  -1.11913
   D226       1.04096   0.00001   0.00312  -0.00160   0.00152   1.04248
   D227       3.08504  -0.00000   0.00238  -0.00363  -0.00124   3.08380
   D228       0.91769   0.00000   0.00227  -0.00160   0.00066   0.91835
   D229       3.07811   0.00001   0.00345  -0.00159   0.00185   3.07996
   D230      -1.16100  -0.00000   0.00271  -0.00362  -0.00091  -1.16191
   D231       3.06864   0.00001   0.00271  -0.00177   0.00094   3.06958
   D232      -1.05413   0.00001   0.00389  -0.00176   0.00213  -1.05200
   D233       0.98994  -0.00000   0.00316  -0.00379  -0.00063   0.98931
   D234       2.34272  -0.00003   0.00763  -0.00694   0.00069   2.34342
   D235      -1.83295  -0.00004   0.00679  -0.00683  -0.00004  -1.83299
   D236       0.23308  -0.00003   0.00676  -0.00704  -0.00029   0.23279
   D237       0.10649   0.00001   0.00431  -0.00186   0.00245   0.10894
   D238       2.21400   0.00001   0.00347  -0.00175   0.00172   2.21572
   D239      -2.00316   0.00001   0.00343  -0.00196   0.00147  -2.00169
   D240      -1.88816   0.00000   0.00603  -0.00392   0.00211  -1.88605
   D241       0.21935  -0.00000   0.00518  -0.00381   0.00137   0.22073
   D242       2.28538   0.00001   0.00515  -0.00402   0.00113   2.28650
   D243      -0.45500   0.00000   0.00073   0.00093   0.00167  -0.45333
   D244      -2.52899   0.00000   0.00069   0.00044   0.00113  -2.52787
   D245       1.62406   0.00000   0.00063   0.00104   0.00167   1.62574
   D246      -2.59523   0.00000   0.00088   0.00120   0.00208  -2.59315
   D247       1.61396   0.00000   0.00083   0.00071   0.00155   1.61550
   D248      -0.51617   0.00000   0.00078   0.00131   0.00209  -0.51408
   D249       1.62491  -0.00000   0.00063   0.00036   0.00099   1.62590
   D250      -0.44908  -0.00000   0.00059  -0.00013   0.00045  -0.44863
   D251      -2.57921  -0.00000   0.00053   0.00047   0.00100  -2.57821
   D252      -1.75768   0.00000   0.00043   0.00234   0.00277  -1.75492
   D253       0.33029  -0.00000   0.00038   0.00231   0.00270   0.33299
   D254       2.44650   0.00000   0.00038   0.00167   0.00205   2.44855
   D255       2.55873   0.00000   0.00028   0.00171   0.00199   2.56072
   D256      -1.63648  -0.00000   0.00023   0.00169   0.00192  -1.63456
   D257       0.47973   0.00000   0.00023   0.00104   0.00127   0.48100
   D258       0.39613   0.00000   0.00018   0.00159   0.00177   0.39790
   D259       2.48410  -0.00000   0.00014   0.00156   0.00170   2.48580
   D260      -1.68287  -0.00000   0.00013   0.00091   0.00105  -1.68183
         Item               Value     Threshold  Converged?
 Maximum Force            0.000148     0.000450     YES
 RMS     Force            0.000015     0.000300     YES
 Maximum Displacement     0.061132     0.001800     NO 
 RMS     Displacement     0.007110     0.001200     NO 
 Predicted change in Energy=-6.256279D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C25H39NO9
 Framework group  C1[X(C25H39NO9)]
 Deg. of freedom   216
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -0.336604   -2.495527    1.488598
      2          1           0       -0.975437   -3.085888    1.048160
      3          8           0        5.276283   -1.115973   -0.811146
      4          1           0        5.376687   -0.916168    0.137582
      5          8           0        2.178593    0.659131    1.608514
      6          8           0        0.786075    3.385312   -0.185196
      7          8           0       -1.770216   -2.589443   -0.715398
      8          1           0       -0.997096   -2.770731   -1.281914
      9          8           0        0.870288   -2.525870   -1.205291
     10          8           0       -4.648478    0.316567    1.194718
     11          8           0       -3.872512   -0.504752   -1.897519
     12          8           0        4.190634   -0.205471    1.559520
     13          7           0       -0.067014   -0.184787    1.518829
     14          6           0       -2.807434   -1.049224    0.701549
     15          1           0       -3.618102   -1.573250    0.182266
     16          1           0       -2.693983   -1.524908    1.686346
     17          6           0        0.784168    1.006803   -0.419387
     18          6           0       -0.436373   -0.227760    2.928977
     19          1           0       -1.346498   -0.831928    3.030858
     20          1           0       -0.710013    0.802680    3.218651
     21          6           0       -2.809015    0.360851   -1.650797
     22          1           0       -2.674767    1.018761   -2.536521
     23          6           0        3.183052    0.095710    0.953087
     24          6           0        2.961462    2.452115   -0.674102
     25          1           0        3.198095    2.614835    0.389906
     26          1           0        3.330164    3.337220   -1.217680
     27          6           0       -0.246304   -1.358124    0.670094
     28          6           0       -1.563042   -1.284477   -0.169644
     29          6           0       -0.650643    1.048432   -1.019992
     30          1           0       -0.489109    1.452097   -2.031987
     31          6           0        0.781695    0.850494    1.101501
     32          1           0        0.517787    1.783777    1.612138
     33          6           0        3.060103   -0.071835   -0.560940
     34          6           0        1.025736   -1.525090   -0.216317
     35          1           0        1.766774   -1.880227    0.520128
     36          6           0       -1.685655    1.984127   -0.328768
     37          1           0       -1.423751    2.214496    0.712078
     38          1           0       -1.735469    2.947809   -0.856229
     39          6           0        3.637815    1.202064   -1.205349
     40          1           0        4.722900    1.232840   -1.030118
     41          1           0        3.489394    1.120451   -2.297787
     42          6           0       -3.026440    1.239087   -0.414951
     43          1           0       -3.873429    1.926818   -0.557264
     44          6           0        1.563480   -0.238392   -0.899810
     45          1           0        1.453614   -0.362058   -1.989141
     46          6           0       -3.280494    0.392071    0.856955
     47          1           0       -2.745587    0.872950    1.698732
     48          6           0        3.902257   -1.281473   -1.023916
     49          1           0        3.548074   -2.202082   -0.525724
     50          1           0        3.746361   -1.413060   -2.107915
     51          6           0        1.452941    2.345898   -0.856824
     52          1           0        1.259236    2.426902   -1.945528
     53          6           0       -1.431719   -0.255862   -1.309819
     54          1           0       -0.981044   -0.772205   -2.171390
     55          6           0       -3.740047   -1.272657   -3.060331
     56          1           0       -4.704082   -1.775020   -3.234980
     57          1           0       -2.952790   -2.041306   -2.952718
     58          1           0       -3.506006   -0.637280   -3.939053
     59          6           0        1.279629   -3.835375   -0.866316
     60          1           0        1.193629   -4.439699   -1.781537
     61          1           0        0.650152   -4.275788   -0.075440
     62          1           0        2.330822   -3.846447   -0.528143
     63          6           0       -5.146253    1.438504    1.860471
     64          1           0       -6.205911    1.244984    2.089154
     65          1           0       -5.086260    2.360336    1.247376
     66          1           0       -4.603798    1.622499    2.810821
     67          6           0        0.731371    4.607570   -0.862349
     68          1           0        0.218401    4.503871   -1.839918
     69          1           0        1.735619    5.039333   -1.036323
     70          1           0        0.156564    5.304301   -0.233566
     71          6           0        0.630515   -0.766301    3.881143
     72          1           0        0.912703   -1.792104    3.595394
     73          1           0        0.232510   -0.788393    4.910836
     74          1           0        1.535417   -0.139639    3.869225
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.1880146           0.1082416           0.0972404
 Standard basis: def2SVPP (5D, 7F)
 There are   603 symmetry adapted cartesian basis functions of A   symmetry.
 There are   568 symmetry adapted basis functions of A   symmetry.
   568 basis functions,  1031 primitive gaussians,   603 cartesian basis functions
   134 alpha electrons      134 beta electrons
       nuclear repulsion energy      4768.7515791347 Hartrees.
 NAtoms=   74 NActive=   74 NUniq=   74 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Nuclear repulsion after empirical dispersion term =     4768.6547004603 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : C-PCM.
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : On-the-fly selection.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   74.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Chloroform, Eps=   4.711300 Eps(inf)=   2.090627
 ------------------------------------------------------------------------------
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   41616 NPrTT=  166748 LenC2=   38212 LenP2D=  100297.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   568 RedAO= T EigKep=  3.06D-04  NBF=   568
 NBsUse=   568 1.00D-06 EigRej= -1.00D+00 NBFU=   568
 Initial guess from the checkpoint file:  "checkpoint.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000265    0.000335    0.000317 Ang=   0.06 deg.
 ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor= 4639 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor= 4639 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Inv3:  Mode=1 IEnd=    42661323.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.88D-15 for   3760.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.55D-15 for   3758    323.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.11D-15 for   3760.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.73D-15 for   3766   2572.
 Error on total polarization charges =  0.00896
 SCF Done:  E(RwB97XD) =  -1706.07874562     A.U. after    9 cycles
            NFock=  9  Conv=0.89D-08     -V/T= 2.0094
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   41616 NPrTT=  166748 LenC2=   38212 LenP2D=  100297.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8           0.000116351   -0.000305185   -0.000154359
      2        1           0.000081822   -0.000005726   -0.000027278
      3        8           0.000376400    0.000058308   -0.000287698
      4        1           0.000198879    0.000021130   -0.000152569
      5        8          -0.000506482    0.000149400   -0.000129382
      6        8          -0.000143264    0.000085958    0.000179097
      7        8          -0.000000612   -0.000232784    0.000141303
      8        1           0.000226802    0.000147342    0.000344993
      9        8          -0.000365163   -0.000196100   -0.000361101
     10        8           0.000053685    0.000074708   -0.000199009
     11        8           0.000393417    0.000092745    0.000064588
     12        8           0.000276914    0.000190542   -0.000357241
     13        7           0.000097209   -0.000042021   -0.000059595
     14        6          -0.000023047   -0.000251866   -0.000432579
     15        1           0.000131162    0.000199551   -0.000117549
     16        1          -0.000025633   -0.000148332   -0.000047968
     17        6          -0.000047758    0.000009744    0.000062229
     18        6          -0.000165383   -0.000084015    0.000089621
     19        1           0.000136910    0.000096918    0.000020404
     20        1          -0.000025110   -0.000024473    0.000072334
     21        6          -0.000228219   -0.000045417   -0.000016830
     22        1           0.000080661   -0.000062916    0.000041850
     23        6          -0.000259656   -0.000558442    0.000710696
     24        6          -0.000172960    0.000003752   -0.000089614
     25        1          -0.000018924    0.000070917    0.000059015
     26        1           0.000091146   -0.000149878    0.000077009
     27        6           0.000055990   -0.000185050   -0.000072572
     28        6          -0.000449156    0.000151377    0.000112455
     29        6          -0.000250866   -0.000048370    0.000030658
     30        1           0.000084014   -0.000178356    0.000087387
     31        6           0.000006007    0.000092121    0.000330705
     32        1           0.000487699    0.000071334   -0.000171318
     33        6          -0.000123461    0.000339939    0.000018699
     34        6           0.000234278    0.000274745   -0.000524742
     35        1          -0.000092461    0.000011474   -0.000064446
     36        6           0.000106946   -0.000219352   -0.000214893
     37        1          -0.000004379    0.000114488    0.000079466
     38        1           0.000065772    0.000030502    0.000022781
     39        6          -0.000049960    0.000075229    0.000007447
     40        1          -0.000057414    0.000018337    0.000053536
     41        1           0.000042563   -0.000083557   -0.000070140
     42        6           0.000145551    0.000192123    0.000016858
     43        1           0.000060702   -0.000067071    0.000061773
     44        6          -0.000137705   -0.000006921    0.000195378
     45        1           0.000082805   -0.000002071   -0.000023309
     46        6          -0.000199314    0.000002360   -0.000045609
     47        1           0.000035725    0.000003483    0.000269352
     48        6           0.000045344   -0.000002457    0.000234833
     49        1          -0.000142325   -0.000099670    0.000179405
     50        1          -0.000234027   -0.000226787   -0.000008576
     51        6           0.000023056    0.000278580   -0.000282538
     52        1           0.000025705   -0.000114272    0.000019908
     53        6          -0.000471808    0.000430224   -0.000276870
     54        1           0.000080862   -0.000109616    0.000035771
     55        6          -0.000012902    0.000016383    0.000088654
     56        1          -0.000022356    0.000118578   -0.000077723
     57        1          -0.000174113   -0.000044514   -0.000111279
     58        1           0.000093917   -0.000179806   -0.000043945
     59        6           0.000603892    0.000196841    0.000310512
     60        1           0.000044390   -0.000061648    0.000047332
     61        1          -0.000228845    0.000069751   -0.000082515
     62        1          -0.000206688    0.000092385   -0.000146554
     63        6          -0.000007324    0.000015610   -0.000000477
     64        1           0.000085688    0.000096323   -0.000032567
     65        1           0.000115479   -0.000165117    0.000070032
     66        1          -0.000082334    0.000091250    0.000183863
     67        6           0.000184315    0.000031790   -0.000057215
     68        1           0.000073705   -0.000068902   -0.000103223
     69        1          -0.000125281   -0.000191081    0.000130997
     70        1           0.000105204    0.000066811    0.000080639
     71        6          -0.000170040    0.000087714    0.000033228
     72        1           0.000046503    0.000013376    0.000042526
     73        1          -0.000008788    0.000093777    0.000106252
     74        1           0.000036289   -0.000116147    0.000129696
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000710696 RMS     0.000178227

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000796127 RMS     0.000124314
 Search for a local minimum.
 Step number  30 out of a maximum of  444
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    7    8    9   10   11
                                                     12   13   14   15   16
                                                     17   18   19   20   21
                                                     22   23   24   25   26
                                                     27   28   29   30
 DE=  2.64D-05 DEPred=-6.26D-07 R=-4.22D+01
 Trust test=-4.22D+01 RLast= 6.05D-02 DXMaxT set to 1.39D-01
 ITU= -1  0  1 -1  0  0  1  0  0 -1  0  0  0  0  1  1  1  1  0  1
 ITU=  0  1  1  0  1  1  0  0  1  0
     Eigenvalues ---    0.00001   0.00066   0.00319   0.00440   0.00508
     Eigenvalues ---    0.00596   0.00648   0.00684   0.00781   0.00923
     Eigenvalues ---    0.01017   0.01191   0.01254   0.01280   0.01360
     Eigenvalues ---    0.01380   0.01414   0.01418   0.01448   0.01516
     Eigenvalues ---    0.01679   0.01714   0.01829   0.02140   0.02361
     Eigenvalues ---    0.02397   0.02448   0.02694   0.03075   0.03169
     Eigenvalues ---    0.03256   0.03347   0.03729   0.03783   0.03979
     Eigenvalues ---    0.04044   0.04128   0.04200   0.04349   0.04424
     Eigenvalues ---    0.04537   0.04612   0.04687   0.04748   0.04801
     Eigenvalues ---    0.04866   0.04947   0.04991   0.05046   0.05274
     Eigenvalues ---    0.05329   0.05389   0.05406   0.05473   0.05533
     Eigenvalues ---    0.05569   0.05602   0.05680   0.05799   0.05828
     Eigenvalues ---    0.05896   0.05936   0.06108   0.06533   0.06583
     Eigenvalues ---    0.06850   0.07051   0.07124   0.07172   0.07327
     Eigenvalues ---    0.07552   0.07723   0.07809   0.07909   0.07991
     Eigenvalues ---    0.08121   0.08289   0.08709   0.08890   0.09047
     Eigenvalues ---    0.09117   0.09824   0.09857   0.09935   0.09981
     Eigenvalues ---    0.10041   0.10151   0.10299   0.10426   0.10478
     Eigenvalues ---    0.10495   0.10532   0.10583   0.10790   0.10807
     Eigenvalues ---    0.11029   0.11483   0.11785   0.11952   0.12656
     Eigenvalues ---    0.13109   0.13266   0.14029   0.14344   0.14947
     Eigenvalues ---    0.15017   0.15330   0.15569   0.15881   0.15970
     Eigenvalues ---    0.15992   0.15995   0.15999   0.16001   0.16001
     Eigenvalues ---    0.16008   0.16018   0.16052   0.16115   0.16229
     Eigenvalues ---    0.16347   0.16441   0.16819   0.17283   0.17998
     Eigenvalues ---    0.18426   0.18597   0.19100   0.19503   0.21482
     Eigenvalues ---    0.22080   0.23115   0.23299   0.24115   0.24302
     Eigenvalues ---    0.24755   0.24875   0.25112   0.25216   0.25488
     Eigenvalues ---    0.25818   0.25936   0.25988   0.26334   0.26473
     Eigenvalues ---    0.26914   0.27156   0.27475   0.28016   0.28225
     Eigenvalues ---    0.28333   0.28933   0.29068   0.29573   0.29862
     Eigenvalues ---    0.30104   0.30440   0.31828   0.32978   0.33265
     Eigenvalues ---    0.35666   0.36509   0.37469   0.38903   0.39426
     Eigenvalues ---    0.40041   0.40613   0.40950   0.41785   0.42247
     Eigenvalues ---    0.42387   0.42661   0.42755   0.43456   0.45243
     Eigenvalues ---    0.46830   0.51211   0.51303   0.51375   0.51383
     Eigenvalues ---    0.51384   0.51397   0.51414   0.51471   0.51696
     Eigenvalues ---    0.53268   0.53322   0.53333   0.53370   0.53380
     Eigenvalues ---    0.53393   0.53415   0.53424   0.53470   0.53556
     Eigenvalues ---    0.53679   0.54132   0.54292   0.55018   0.55333
     Eigenvalues ---    0.55416   0.55432   0.55441   0.55465   0.55471
     Eigenvalues ---    0.55493   0.55502   0.55507   0.55615   0.55723
     Eigenvalues ---    0.55816   0.56466   0.67558   0.96831   1.00673
     Eigenvalues ---    1.00976
 Eigenvalue     1 is   9.48D-06 Eigenvector:
                          D26       D25       D24       D16       D17
   1                   -0.54369  -0.52901  -0.52063  -0.13083  -0.12870
                          D15       D21       D22       D23       D14
   1                   -0.12393  -0.11702  -0.11103  -0.10224  -0.08807
 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:    30   29   28   27   26   25   24   23   22   21
 RFO step:  Lambda=-5.42269907D-05.
 DIIS inversion failure, remove point  10.
 DIIS inversion failure, remove point   9.
 RFO-DIIS uses    8 points instead of   10
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did    37 forward-backward iterations
 DidBck=T Rises=T En-DIIS coefs:    0.26538    0.58999    0.14463    0.00000    0.00000
                  En-DIIS coefs:    0.00000    0.00000    0.00000    0.00000    0.00000
 Iteration  1 RMS(Cart)=  0.00856159 RMS(Int)=  0.00009823
 Iteration  2 RMS(Cart)=  0.00010557 RMS(Int)=  0.00000035
 Iteration  3 RMS(Cart)=  0.00000002 RMS(Int)=  0.00000035
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.84248   0.00005   0.00008   0.00019   0.00027   1.84275
    R2        2.65356  -0.00031  -0.00055  -0.00012  -0.00067   2.65290
    R3        1.84196  -0.00014  -0.00014  -0.00001  -0.00015   1.84181
    R4        2.64603  -0.00069  -0.00077  -0.00035  -0.00112   2.64491
    R5        2.50413   0.00003   0.00021  -0.00005   0.00016   2.50429
    R6        2.83144   0.00042   0.00101   0.00036   0.00137   2.83281
    R7        2.65651   0.00020   0.00055   0.00018   0.00073   2.65724
    R8        2.64254   0.00028   0.00046   0.00017   0.00064   2.64318
    R9        1.84335  -0.00034  -0.00044   0.00007  -0.00037   1.84298
   R10        2.70152  -0.00054  -0.00085  -0.00035  -0.00120   2.70032
   R11        2.67501   0.00022   0.00024   0.00048   0.00072   2.67573
   R12        2.67065  -0.00008  -0.00068   0.00024  -0.00044   2.67021
   R13        2.66657   0.00019   0.00037   0.00017   0.00054   2.66711
   R14        2.63869   0.00025   0.00042   0.00015   0.00056   2.63925
   R15        2.63288   0.00017   0.00038   0.00012   0.00050   2.63338
   R16        2.64518   0.00019   0.00006   0.00007   0.00013   2.64532
   R17        2.29405  -0.00037  -0.00038  -0.00013  -0.00051   2.29354
   R18        2.75589   0.00031   0.00051   0.00021   0.00072   2.75660
   R19        2.75746   0.00051   0.00073   0.00008   0.00081   2.75826
   R20        2.64985  -0.00013   0.00005  -0.00003   0.00001   2.64986
   R21        2.07133   0.00020   0.00032   0.00015   0.00047   2.07181
   R22        2.07781  -0.00012  -0.00013  -0.00008  -0.00021   2.07761
   R23        2.90479  -0.00006  -0.00031  -0.00017  -0.00048   2.90432
   R24        2.88161   0.00017   0.00023   0.00005   0.00028   2.88189
   R25        2.94042  -0.00000   0.00015   0.00019   0.00034   2.94076
   R26        2.88920  -0.00004  -0.00024  -0.00001  -0.00026   2.88895
   R27        2.92062   0.00010   0.00008   0.00017   0.00026   2.92087
   R28        2.94687  -0.00000  -0.00027   0.00007  -0.00020   2.94668
   R29        2.07330   0.00011   0.00035   0.00013   0.00048   2.07378
   R30        2.08778   0.00004   0.00012   0.00005   0.00017   2.08795
   R31        2.88757   0.00021   0.00041   0.00016   0.00057   2.88814
   R32        2.10038   0.00009   0.00015   0.00009   0.00024   2.10062
   R33        2.89436   0.00005   0.00029   0.00009   0.00038   2.89474
   R34        2.92361   0.00023   0.00063   0.00028   0.00091   2.92453
   R35        2.88792   0.00006  -0.00007  -0.00009  -0.00016   2.88776
   R36        2.08263   0.00009   0.00013   0.00006   0.00020   2.08283
   R37        2.08284   0.00019   0.00044   0.00017   0.00061   2.08345
   R38        2.86735   0.00001  -0.00009  -0.00015  -0.00024   2.86711
   R39        2.87853   0.00010   0.00010   0.00002   0.00011   2.87865
   R40        2.95450  -0.00019  -0.00050   0.00008  -0.00041   2.95408
   R41        2.94682  -0.00008  -0.00002   0.00042   0.00040   2.94721
   R42        2.91244  -0.00017  -0.00062  -0.00026  -0.00089   2.91156
   R43        2.08142   0.00017   0.00031   0.00014   0.00045   2.08187
   R44        2.94250   0.00015   0.00048   0.00025   0.00073   2.94323
   R45        2.92466   0.00016   0.00048   0.00031   0.00079   2.92545
   R46        2.07131   0.00012   0.00027   0.00009   0.00036   2.07167
   R47        2.91032  -0.00002   0.00033   0.00011   0.00044   2.91076
   R48        2.91683   0.00014  -0.00008   0.00012   0.00004   2.91687
   R49        2.91948  -0.00014  -0.00026  -0.00019  -0.00045   2.91904
   R50        2.08523   0.00006   0.00021  -0.00006   0.00015   2.08538
   R51        2.93481   0.00043   0.00072   0.00054   0.00126   2.93608
   R52        2.07442   0.00012   0.00027   0.00010   0.00037   2.07480
   R53        2.07817   0.00002   0.00005   0.00001   0.00006   2.07823
   R54        2.90319   0.00001   0.00005  -0.00005   0.00000   2.90319
   R55        2.07789   0.00006   0.00011   0.00003   0.00013   2.07803
   R56        2.08907   0.00012   0.00024   0.00010   0.00035   2.08942
   R57        2.07923   0.00007   0.00014   0.00006   0.00020   2.07942
   R58        2.92738   0.00003   0.00021   0.00008   0.00030   2.92768
   R59        2.08214   0.00004   0.00012   0.00005   0.00017   2.08231
   R60        2.09236   0.00024   0.00047   0.00023   0.00069   2.09305
   R61        2.08826  -0.00013  -0.00001  -0.00008  -0.00009   2.08817
   R62        2.08442   0.00008   0.00012   0.00009   0.00021   2.08463
   R63        2.09526   0.00008  -0.00000   0.00002   0.00001   2.09528
   R64        2.08043   0.00000  -0.00003  -0.00003  -0.00006   2.08038
   R65        2.08062   0.00010   0.00015   0.00008   0.00023   2.08085
   R66        2.08913   0.00019   0.00039   0.00016   0.00055   2.08968
   R67        2.09635   0.00020   0.00044   0.00017   0.00061   2.09695
   R68        2.07890  -0.00003  -0.00005   0.00001  -0.00003   2.07887
   R69        2.08358   0.00004  -0.00003  -0.00023  -0.00026   2.08332
   R70        2.08683   0.00009   0.00049   0.00013   0.00062   2.08745
   R71        2.08095   0.00013   0.00027   0.00011   0.00038   2.08133
   R72        2.09518   0.00021   0.00044   0.00018   0.00061   2.09579
   R73        2.09689   0.00022   0.00044   0.00018   0.00061   2.09751
   R74        2.09541   0.00015   0.00028   0.00013   0.00041   2.09582
   R75        2.09172   0.00026   0.00064   0.00023   0.00087   2.09258
   R76        2.07973   0.00015   0.00030   0.00011   0.00040   2.08014
   R77        2.08175  -0.00006   0.00001   0.00001   0.00002   2.08176
   R78        2.08655   0.00013   0.00025   0.00010   0.00035   2.08691
   R79        2.08016   0.00015   0.00021   0.00007   0.00028   2.08044
    A1        1.84344  -0.00010   0.00001  -0.00023  -0.00022   1.84322
    A2        1.84753  -0.00038  -0.00100  -0.00051  -0.00151   1.84602
    A3        2.20635  -0.00001  -0.00047  -0.00024  -0.00071   2.20564
    A4        2.01914   0.00012  -0.00014  -0.00011  -0.00025   2.01889
    A5        1.85095  -0.00050  -0.00132  -0.00108  -0.00241   1.84854
    A6        2.04396   0.00015   0.00037  -0.00103  -0.00066   2.04330
    A7        2.00064  -0.00004  -0.00035  -0.00014  -0.00049   2.00015
    A8        1.99951   0.00000  -0.00021  -0.00010  -0.00031   1.99920
    A9        2.10321   0.00080   0.00144   0.00066   0.00210   2.10530
   A10        2.05198  -0.00076  -0.00160  -0.00062  -0.00222   2.04976
   A11        2.08856  -0.00002   0.00036   0.00017   0.00053   2.08909
   A12        1.86900  -0.00002  -0.00008  -0.00012  -0.00020   1.86880
   A13        1.83078   0.00013   0.00185   0.00059   0.00244   1.83322
   A14        1.84493  -0.00004   0.00061   0.00011   0.00072   1.84566
   A15        1.93679  -0.00014  -0.00125  -0.00053  -0.00178   1.93501
   A16        1.92798   0.00002  -0.00040  -0.00003  -0.00043   1.92756
   A17        2.04155   0.00006  -0.00045   0.00003  -0.00042   2.04113
   A18        1.96623   0.00003   0.00020   0.00023   0.00043   1.96667
   A19        1.94608  -0.00009   0.00010   0.00001   0.00011   1.94619
   A20        1.83818  -0.00002  -0.00032  -0.00017  -0.00048   1.83770
   A21        1.80048   0.00007   0.00026   0.00017   0.00043   1.80091
   A22        1.94715  -0.00003   0.00013  -0.00017  -0.00005   1.94710
   A23        1.96969   0.00004  -0.00036  -0.00006  -0.00042   1.96928
   A24        1.89243  -0.00003   0.00056   0.00026   0.00082   1.89325
   A25        1.86374  -0.00008  -0.00072  -0.00027  -0.00099   1.86276
   A26        2.02204   0.00022   0.00079   0.00027   0.00106   2.02309
   A27        1.85855   0.00001  -0.00049  -0.00022  -0.00071   1.85784
   A28        1.90419   0.00006   0.00091   0.00034   0.00125   1.90543
   A29        1.91587  -0.00020  -0.00117  -0.00043  -0.00160   1.91427
   A30        1.89529  -0.00001   0.00004  -0.00001   0.00003   1.89532
   A31        1.97226  -0.00006  -0.00038  -0.00006  -0.00044   1.97182
   A32        2.06111   0.00006   0.00038   0.00013   0.00051   2.06162
   A33        1.89730  -0.00003  -0.00046  -0.00025  -0.00071   1.89659
   A34        1.87975   0.00002   0.00029   0.00007   0.00036   1.88011
   A35        1.74885   0.00001   0.00009   0.00010   0.00018   1.74903
   A36        2.08008   0.00001   0.00016   0.00012   0.00027   2.08035
   A37        2.06650  -0.00001  -0.00019  -0.00008  -0.00027   2.06623
   A38        2.13470   0.00001   0.00025   0.00003   0.00027   2.13497
   A39        1.86058   0.00000   0.00009   0.00002   0.00011   1.86070
   A40        1.94330   0.00003   0.00008   0.00004   0.00012   1.94342
   A41        1.91638  -0.00001  -0.00023  -0.00012  -0.00035   1.91603
   A42        1.91750   0.00002   0.00093   0.00034   0.00127   1.91877
   A43        1.90511  -0.00001  -0.00069  -0.00022  -0.00092   1.90419
   A44        1.91983  -0.00003  -0.00018  -0.00006  -0.00024   1.91959
   A45        1.89672   0.00013  -0.00006   0.00000  -0.00006   1.89666
   A46        1.87242  -0.00011  -0.00041  -0.00057  -0.00098   1.87144
   A47        1.87242  -0.00011  -0.00005   0.00016   0.00010   1.87252
   A48        1.95844   0.00006   0.00040   0.00011   0.00051   1.95895
   A49        1.89283   0.00007   0.00058   0.00063   0.00121   1.89405
   A50        1.96789  -0.00005  -0.00048  -0.00034  -0.00082   1.96707
   A51        1.81187  -0.00002  -0.00005  -0.00022  -0.00028   1.81160
   A52        1.85886  -0.00005   0.00002   0.00010   0.00012   1.85898
   A53        1.91682  -0.00005  -0.00085  -0.00012  -0.00097   1.91584
   A54        1.96557   0.00012   0.00046   0.00037   0.00083   1.96640
   A55        1.96722   0.00000   0.00007   0.00002   0.00009   1.96731
   A56        1.93588  -0.00001   0.00027  -0.00015   0.00012   1.93600
   A57        1.80207  -0.00004  -0.00003  -0.00009  -0.00013   1.80194
   A58        2.04616   0.00013   0.00043   0.00005   0.00048   2.04664
   A59        2.11193  -0.00003  -0.00027   0.00016  -0.00011   2.11183
   A60        1.85993  -0.00005  -0.00066  -0.00026  -0.00093   1.85900
   A61        1.78320   0.00008   0.00075   0.00022   0.00097   1.78417
   A62        1.82771  -0.00008  -0.00023  -0.00011  -0.00034   1.82737
   A63        1.94903   0.00005  -0.00065  -0.00040  -0.00105   1.94798
   A64        1.92640  -0.00007   0.00009   0.00013   0.00022   1.92662
   A65        1.74729   0.00022   0.00266   0.00100   0.00366   1.75095
   A66        1.95252   0.00003  -0.00023   0.00006  -0.00016   1.95235
   A67        1.92225  -0.00012  -0.00061  -0.00022  -0.00083   1.92142
   A68        1.95710  -0.00009  -0.00103  -0.00050  -0.00153   1.95557
   A69        1.86887  -0.00007  -0.00012  -0.00002  -0.00014   1.86873
   A70        1.88320   0.00005   0.00019   0.00035   0.00054   1.88373
   A71        1.91652   0.00008   0.00061  -0.00002   0.00059   1.91710
   A72        1.94026   0.00006   0.00043   0.00002   0.00045   1.94071
   A73        1.89418  -0.00011  -0.00071  -0.00051  -0.00122   1.89296
   A74        1.95872  -0.00001  -0.00036   0.00018  -0.00018   1.95854
   A75        1.96411  -0.00012   0.00172  -0.00149   0.00023   1.96434
   A76        1.88861  -0.00007  -0.00086   0.00012  -0.00073   1.88788
   A77        1.89261   0.00028  -0.00015   0.00117   0.00102   1.89363
   A78        1.77511  -0.00001   0.00026   0.00061   0.00087   1.77599
   A79        2.03075  -0.00013  -0.00099  -0.00037  -0.00136   2.02939
   A80        1.90481   0.00003  -0.00005  -0.00003  -0.00008   1.90473
   A81        1.96972  -0.00002   0.00029   0.00013   0.00042   1.97014
   A82        1.92173   0.00002   0.00054   0.00023   0.00077   1.92251
   A83        1.83774   0.00010   0.00040   0.00023   0.00063   1.83837
   A84        1.85634   0.00002  -0.00001  -0.00004  -0.00005   1.85629
   A85        1.94248  -0.00008  -0.00053  -0.00023  -0.00076   1.94172
   A86        1.93749  -0.00005  -0.00071  -0.00032  -0.00102   1.93646
   A87        1.94738   0.00001  -0.00006  -0.00001  -0.00008   1.94731
   A88        1.94016  -0.00001  -0.00000  -0.00008  -0.00008   1.94008
   A89        1.92512  -0.00002   0.00004   0.00008   0.00012   1.92525
   A90        1.90355  -0.00001  -0.00035  -0.00014  -0.00049   1.90306
   A91        1.87765   0.00001   0.00024   0.00010   0.00033   1.87798
   A92        1.86715   0.00002   0.00015   0.00006   0.00021   1.86736
   A93        1.77159  -0.00004  -0.00062  -0.00034  -0.00096   1.77063
   A94        1.94262   0.00001   0.00016   0.00007   0.00023   1.94286
   A95        1.95224   0.00001   0.00024   0.00024   0.00048   1.95271
   A96        1.95623  -0.00002  -0.00047  -0.00021  -0.00068   1.95555
   A97        1.94146   0.00000   0.00012  -0.00003   0.00008   1.94154
   A98        1.89834   0.00003   0.00050   0.00024   0.00074   1.89908
   A99        1.91106  -0.00008  -0.00011  -0.00026  -0.00037   1.91069
   A100       1.93490   0.00001   0.00060   0.00007   0.00067   1.93556
   A101       1.92567  -0.00005  -0.00066  -0.00046  -0.00113   1.92455
   A102       1.90553   0.00018   0.00045   0.00097   0.00141   1.90694
   A103       1.90271   0.00001   0.00010  -0.00007   0.00003   1.90274
   A104       1.88346  -0.00007  -0.00037  -0.00023  -0.00061   1.88286
   A105       1.84894   0.00008   0.00042   0.00017   0.00058   1.84952
   A106       1.96576   0.00001  -0.00024  -0.00010  -0.00034   1.96542
   A107       1.88558  -0.00005  -0.00020  -0.00011  -0.00031   1.88527
   A108       1.96303  -0.00010  -0.00045  -0.00022  -0.00066   1.96236
   A109       1.91570   0.00008   0.00072   0.00038   0.00110   1.91681
   A110       1.88338  -0.00001  -0.00022  -0.00009  -0.00031   1.88306
   A111       1.97886  -0.00016  -0.00043  -0.00003  -0.00047   1.97839
   A112       1.92248  -0.00003  -0.00063  -0.00036  -0.00099   1.92149
   A113       1.87772  -0.00020  -0.00139  -0.00052  -0.00191   1.87580
   A114       1.92034   0.00009   0.00043  -0.00020   0.00023   1.92057
   A115       1.88690   0.00028   0.00119   0.00063   0.00181   1.88872
   A116       1.87378   0.00002   0.00090   0.00054   0.00145   1.87522
   A117       1.87283   0.00004   0.00117   0.00053   0.00171   1.87454
   A118       1.94005  -0.00002  -0.00116  -0.00062  -0.00178   1.93828
   A119       1.90946  -0.00002  -0.00009  -0.00002  -0.00012   1.90935
   A120       2.03862   0.00001   0.00003   0.00002   0.00006   2.03867
   A121       1.83719   0.00003   0.00037   0.00020   0.00057   1.83775
   A122       1.86054  -0.00004  -0.00028  -0.00009  -0.00036   1.86017
   A123       1.93183  -0.00000  -0.00004  -0.00002  -0.00007   1.93176
   A124       1.72604  -0.00002  -0.00013  -0.00003  -0.00016   1.72588
   A125       1.95941  -0.00003  -0.00027  -0.00022  -0.00049   1.95892
   A126       2.05661   0.00002  -0.00001  -0.00005  -0.00006   2.05654
   A127       1.87635   0.00006   0.00110   0.00046   0.00156   1.87791
   A128       1.91263  -0.00004  -0.00080  -0.00021  -0.00102   1.91161
   A129       1.87467  -0.00005  -0.00042  -0.00012  -0.00054   1.87413
   A130       1.94761   0.00011   0.00111   0.00028   0.00139   1.94900
   A131       1.94312   0.00004   0.00020   0.00007   0.00026   1.94338
   A132       1.89834  -0.00008  -0.00106  -0.00025  -0.00131   1.89703
   A133       1.89696   0.00001   0.00038   0.00008   0.00046   1.89741
   A134       1.90191  -0.00004  -0.00026  -0.00006  -0.00032   1.90159
   A135       1.86170  -0.00027  -0.00106  -0.00030  -0.00136   1.86035
   A136       1.95714   0.00036   0.00254  -0.00036   0.00218   1.95932
   A137       1.93741   0.00033   0.00100   0.00031   0.00131   1.93872
   A138       1.90995  -0.00007  -0.00055   0.00055   0.00000   1.90995
   A139       1.90041  -0.00014  -0.00094  -0.00088  -0.00182   1.89859
   A140       1.89631  -0.00023  -0.00109   0.00063  -0.00046   1.89584
   A141       1.87638  -0.00002  -0.00008  -0.00001  -0.00009   1.87629
   A142       1.96612   0.00002   0.00001   0.00000   0.00001   1.96613
   A143       1.94691   0.00004   0.00015   0.00007   0.00021   1.94712
   A144       1.88917  -0.00001  -0.00000  -0.00000  -0.00001   1.88916
   A145       1.89833  -0.00003  -0.00011  -0.00005  -0.00016   1.89816
   A146       1.88523  -0.00001   0.00003   0.00000   0.00003   1.88526
   A147       1.94257   0.00001   0.00019   0.00006   0.00026   1.94283
   A148       1.96228   0.00003  -0.00023  -0.00010  -0.00032   1.96196
   A149       1.87246  -0.00001   0.00000   0.00000   0.00001   1.87247
   A150       1.89403  -0.00001  -0.00008  -0.00003  -0.00011   1.89392
   A151       1.89788  -0.00001  -0.00007  -0.00000  -0.00007   1.89781
   A152       1.89306   0.00000   0.00019   0.00007   0.00025   1.89331
   A153       1.92346   0.00003   0.00026   0.00005   0.00031   1.92378
   A154       1.91397   0.00006  -0.00004  -0.00000  -0.00004   1.91394
   A155       1.94613  -0.00014  -0.00078  -0.00031  -0.00110   1.94503
   A156       1.89189  -0.00001   0.00024   0.00010   0.00034   1.89223
   A157       1.89308   0.00007   0.00051   0.00023   0.00075   1.89382
   A158       1.89421  -0.00000  -0.00017  -0.00006  -0.00023   1.89398
    D1        2.52419  -0.00003  -0.00196   0.00051  -0.00145   2.52273
    D2        0.40298  -0.00012  -0.00216   0.00071  -0.00145   0.40153
    D3       -1.71580   0.00006  -0.00134   0.00134   0.00000  -1.71579
    D4        0.96269  -0.00006   0.00171   0.00121   0.00292   0.96561
    D5       -1.19775  -0.00004   0.00194   0.00177   0.00371  -1.19404
    D6        3.04822   0.00006   0.00199   0.00161   0.00361   3.05183
    D7       -2.91791   0.00008   0.00557   0.00175   0.00732  -2.91060
    D8        0.28860  -0.00010   0.00184   0.00061   0.00245   0.29106
    D9        1.66838   0.00011  -0.00165  -0.00048  -0.00213   1.66625
   D10       -0.51524   0.00010  -0.00094  -0.00037  -0.00131  -0.51655
   D11       -2.58042   0.00011  -0.00119  -0.00037  -0.00156  -2.58198
   D12       -2.60780   0.00006   0.01218   0.00440   0.01658  -2.59123
   D13        1.42684   0.00004   0.01209   0.00441   0.01650   1.44333
   D14       -0.62322   0.00011   0.01318   0.00490   0.01807  -0.60514
   D15        1.03538  -0.00002   0.00023   0.00154   0.00176   1.03714
   D16       -1.09376  -0.00003   0.00035   0.00160   0.00195  -1.09181
   D17        3.10965  -0.00004   0.00026   0.00157   0.00183   3.11148
   D18        3.13557  -0.00004  -0.00133   0.00242   0.00109   3.13665
   D19       -1.06940   0.00007  -0.00083   0.00278   0.00195  -1.06745
   D20        1.02806  -0.00000  -0.00096   0.00259   0.00163   1.02969
   D21       -1.60059   0.00024   0.00618  -0.00668  -0.00050  -1.60108
   D22        0.34680   0.00013   0.00690  -0.00665   0.00024   0.34704
   D23        2.41083   0.00028   0.00628  -0.00597   0.00031   2.41114
   D24       -3.03060   0.00000   0.00268  -0.03607  -0.03340  -3.06399
   D25        1.16200   0.00004   0.00256  -0.03635  -0.03379   1.12820
   D26       -0.96270  -0.00014   0.00146  -0.03714  -0.03568  -0.99838
   D27        2.73899   0.00004  -0.00081  -0.00010  -0.00090   2.73809
   D28       -1.39137  -0.00003  -0.00122  -0.00032  -0.00154  -1.39291
   D29        0.68707  -0.00007  -0.00177  -0.00057  -0.00233   0.68474
   D30       -3.11582  -0.00000  -0.00093  -0.00015  -0.00108  -3.11690
   D31        1.08757   0.00001  -0.00088  -0.00013  -0.00101   1.08656
   D32       -1.03607  -0.00002  -0.00103  -0.00018  -0.00121  -1.03728
   D33        0.97852   0.00003  -0.00283  -0.00030  -0.00313   0.97539
   D34        3.08500  -0.00005  -0.00363  -0.00067  -0.00430   3.08070
   D35       -1.16653  -0.00003  -0.00354  -0.00049  -0.00403  -1.17056
   D36       -2.97300  -0.00013  -0.01744  -0.00414  -0.02158  -2.99458
   D37        1.23108  -0.00007  -0.01653  -0.00391  -0.02044   1.21064
   D38       -0.89817  -0.00013  -0.01712  -0.00408  -0.02121  -0.91938
   D39       -0.64908  -0.00000  -0.00031  -0.00058  -0.00088  -0.64997
   D40       -2.64557   0.00004   0.00036  -0.00031   0.00004  -2.64553
   D41        1.49783   0.00022   0.00190   0.00026   0.00217   1.49999
   D42        2.79149  -0.00004  -0.00109  -0.00138  -0.00246   2.78903
   D43        0.79500   0.00000  -0.00042  -0.00111  -0.00154   0.79347
   D44       -1.34479   0.00018   0.00112  -0.00054   0.00059  -1.34420
   D45       -0.35153   0.00014   0.00094   0.00050   0.00144  -0.35009
   D46        1.71617   0.00013   0.00063  -0.00014   0.00050   1.71667
   D47       -2.38165   0.00016   0.00072  -0.00003   0.00069  -2.38095
   D48        2.48486   0.00006   0.00141   0.00119   0.00260   2.48746
   D49       -1.73062   0.00005   0.00111   0.00055   0.00166  -1.72896
   D50        0.45475   0.00008   0.00120   0.00065   0.00185   0.45660
   D51        1.24233   0.00017  -0.00010  -0.00043  -0.00053   1.24180
   D52       -2.87181   0.00013  -0.00064  -0.00052  -0.00116  -2.87297
   D53       -0.68276  -0.00005  -0.00261  -0.00129  -0.00390  -0.68667
   D54       -1.60289  -0.00002  -0.00107  -0.00131  -0.00238  -1.60527
   D55        0.56616  -0.00006  -0.00161  -0.00140  -0.00301   0.56315
   D56        2.75521  -0.00024  -0.00358  -0.00217  -0.00575   2.74945
   D57       -0.57836   0.00004   0.00059   0.00047   0.00105  -0.57730
   D58       -2.58191   0.00005   0.00038   0.00031   0.00068  -2.58122
   D59        1.49484  -0.00004  -0.00043   0.00019  -0.00024   1.49461
   D60        1.43420   0.00001   0.00091   0.00041   0.00132   1.43551
   D61       -0.56935   0.00003   0.00070   0.00025   0.00095  -0.56841
   D62       -2.77579  -0.00006  -0.00011   0.00013   0.00003  -2.77576
   D63       -2.61557  -0.00004  -0.00123  -0.00011  -0.00134  -2.61691
   D64        1.66407  -0.00003  -0.00144  -0.00027  -0.00171   1.66236
   D65       -0.54237  -0.00011  -0.00225  -0.00038  -0.00263  -0.54500
   D66        0.70747  -0.00007  -0.00010  -0.00013  -0.00022   0.70724
   D67       -1.44709  -0.00007   0.00019   0.00002   0.00021  -1.44688
   D68        2.73913  -0.00005   0.00026   0.00002   0.00028   2.73941
   D69       -1.30860  -0.00003  -0.00014  -0.00004  -0.00018  -1.30878
   D70        2.82003  -0.00003   0.00014   0.00011   0.00026   2.82028
   D71        0.72306  -0.00001   0.00021   0.00011   0.00033   0.72338
   D72        2.73691   0.00010   0.00240   0.00072   0.00312   2.74003
   D73        0.58236   0.00010   0.00269   0.00086   0.00356   0.58591
   D74       -1.51461   0.00012   0.00276   0.00087   0.00363  -1.51099
   D75        2.86203  -0.00006  -0.00111   0.00026  -0.00085   2.86119
   D76        0.82373  -0.00003  -0.00048   0.00062   0.00014   0.82387
   D77       -1.44516  -0.00001  -0.00031   0.00055   0.00024  -1.44492
   D78       -1.40630  -0.00001  -0.00059   0.00063   0.00004  -1.40626
   D79        2.83858   0.00002   0.00004   0.00099   0.00103   2.83961
   D80        0.56969   0.00004   0.00021   0.00092   0.00113   0.57082
   D81        0.73583  -0.00003  -0.00117   0.00045  -0.00072   0.73511
   D82       -1.30247   0.00000  -0.00054   0.00081   0.00027  -1.30220
   D83        2.71183   0.00002  -0.00038   0.00074   0.00037   2.71219
   D84        3.02888  -0.00003   0.00030   0.00030   0.00060   3.02948
   D85        0.84725  -0.00006   0.00125   0.00067   0.00193   0.84918
   D86       -1.32246   0.00015   0.00302   0.00130   0.00432  -1.31814
   D87        0.92813   0.00002  -0.00008   0.00006  -0.00002   0.92811
   D88       -1.25350  -0.00001   0.00086   0.00044   0.00130  -1.25219
   D89        2.85998   0.00020   0.00263   0.00107   0.00370   2.86368
   D90       -1.19103  -0.00006   0.00012   0.00012   0.00024  -1.19079
   D91        2.91053  -0.00009   0.00107   0.00050   0.00157   2.91209
   D92        0.74082   0.00012   0.00283   0.00113   0.00396   0.74478
   D93        2.90991  -0.00012  -0.00008   0.00002  -0.00006   2.90984
   D94       -1.26978   0.00007   0.00078   0.00110   0.00188  -1.26790
   D95        0.81571  -0.00005   0.00028   0.00055   0.00082   0.81653
   D96       -1.25879  -0.00008   0.00037   0.00040   0.00077  -1.25802
   D97        0.84471   0.00010   0.00123   0.00148   0.00271   0.84742
   D98        2.93020  -0.00001   0.00072   0.00093   0.00166   2.93185
   D99        0.84504  -0.00005   0.00050   0.00027   0.00076   0.84580
   D100       2.94853   0.00014   0.00136   0.00135   0.00271   2.95124
   D101      -1.24916   0.00002   0.00085   0.00080   0.00165  -1.24751
   D102       1.17926   0.00007  -0.00050   0.00022  -0.00028   1.17898
   D103      -2.91323   0.00008  -0.00104  -0.00014  -0.00118  -2.91441
   D104      -0.85352   0.00005  -0.00111  -0.00009  -0.00120  -0.85473
   D105      -0.95927   0.00006  -0.00061   0.00015  -0.00046  -0.95974
   D106       1.23143   0.00007  -0.00116  -0.00021  -0.00137   1.23005
   D107      -2.99205   0.00004  -0.00123  -0.00017  -0.00139  -2.99344
   D108      -2.97703  -0.00004  -0.00079   0.00008  -0.00071  -2.97774
   D109      -0.78633  -0.00003  -0.00134  -0.00028  -0.00162  -0.78794
   D110       1.27338  -0.00006  -0.00141  -0.00023  -0.00164   1.27174
   D111      -1.02432  -0.00009  -0.00142  -0.00052  -0.00194  -1.02626
   D112      -3.10564  -0.00013  -0.00185  -0.00068  -0.00253  -3.10818
   D113       1.07907  -0.00007  -0.00111  -0.00040  -0.00151   1.07756
   D114       1.11640   0.00009   0.00062   0.00029   0.00090   1.11730
   D115      -0.96493   0.00004   0.00019   0.00013   0.00031  -0.96461
   D116      -3.06340   0.00010   0.00092   0.00041   0.00134  -3.06206
   D117      -3.13634   0.00002  -0.00011  -0.00003  -0.00014  -3.13648
   D118       1.06552  -0.00002  -0.00055  -0.00019  -0.00073   1.06479
   D119      -1.03295   0.00003   0.00019   0.00010   0.00029  -1.03266
   D120       3.06668   0.00006   0.00114   0.00068   0.00181   3.06849
   D121      -1.13226   0.00002   0.00031   0.00027   0.00058  -1.13168
   D122       0.99532   0.00008   0.00125   0.00080   0.00205   0.99737
   D123      -1.11117  -0.00000   0.00062   0.00045   0.00106  -1.11010
   D124       0.97308  -0.00005  -0.00020   0.00004  -0.00016   0.97291
   D125       3.10066   0.00001   0.00073   0.00057   0.00130   3.10196
   D126       0.85713   0.00001   0.00083   0.00048   0.00131   0.85844
   D127       2.94137  -0.00003   0.00000   0.00008   0.00008   2.94145
   D128      -1.21423   0.00003   0.00094   0.00061   0.00154  -1.21269
   D129      -0.89689   0.00001  -0.00020  -0.00017  -0.00037  -0.89726
   D130      -3.06724  -0.00001  -0.00009  -0.00009  -0.00018  -3.06741
   D131       1.19987   0.00006   0.00099   0.00025   0.00124   1.20112
   D132      -3.04975  -0.00004  -0.00078  -0.00031  -0.00109  -3.05084
   D133       1.06309  -0.00005  -0.00067  -0.00023  -0.00090   1.06219
   D134      -0.95299   0.00002   0.00041   0.00011   0.00052  -0.95246
   D135       1.25164  -0.00002  -0.00040  -0.00010  -0.00050   1.25114
   D136      -0.91870  -0.00003  -0.00030  -0.00002  -0.00031  -0.91901
   D137      -2.93478   0.00004   0.00079   0.00032   0.00111  -2.93367
   D138       1.57070   0.00007  -0.00108  -0.00035  -0.00143   1.56927
   D139      -0.51933   0.00000  -0.00163  -0.00055  -0.00218  -0.52151
   D140      -2.65918  -0.00007  -0.00167  -0.00098  -0.00265  -2.66183
   D141      -1.50382  -0.00012  -0.00493  -0.00153  -0.00646  -1.51028
   D142       2.68933  -0.00018  -0.00547  -0.00173  -0.00720   2.68213
   D143       0.54948  -0.00025  -0.00552  -0.00216  -0.00768   0.54181
   D144       1.17349  -0.00001  -0.00012  -0.00016  -0.00027   1.17322
   D145      -0.95562  -0.00000   0.00038   0.00008   0.00047  -0.95516
   D146      -3.02379  -0.00001   0.00017   0.00001   0.00018  -3.02361
   D147      -3.05258   0.00002   0.00063   0.00011   0.00074  -3.05184
   D148       1.10149   0.00003   0.00113   0.00035   0.00148   1.10297
   D149      -0.96667   0.00003   0.00092   0.00027   0.00119  -0.96548
   D150      -0.95500  -0.00000   0.00025   0.00001   0.00025  -0.95475
   D151      -3.08411   0.00001   0.00074   0.00025   0.00099  -3.08312
   D152       1.13091   0.00000   0.00053   0.00017   0.00071   1.13161
   D153       0.83207   0.00004   0.00187   0.00039   0.00226   0.83433
   D154      -1.32456   0.00000   0.00123   0.00017   0.00140  -1.32316
   D155       2.91165  -0.00001   0.00094  -0.00003   0.00091   2.91256
   D156      -1.20164   0.00005   0.00229   0.00056   0.00285  -1.19880
   D157       2.92492   0.00001   0.00165   0.00034   0.00199   2.92690
   D158       0.87794  -0.00000   0.00136   0.00014   0.00150   0.87943
   D159       2.97648   0.00006   0.00170   0.00032   0.00201   2.97849
   D160       0.81986   0.00001   0.00105   0.00010   0.00115   0.82101
   D161      -1.22713  -0.00000   0.00077  -0.00011   0.00066  -1.22646
   D162      -0.84071   0.00003  -0.00091   0.00049  -0.00042  -0.84113
   D163       1.13421   0.00004  -0.00073   0.00047  -0.00026   1.13395
   D164      -2.92583   0.00013  -0.00005   0.00067   0.00062  -2.92521
   D165      -2.92272  -0.00010  -0.00080   0.00079  -0.00001  -2.92273
   D166      -0.94780  -0.00009  -0.00062   0.00077   0.00015  -0.94765
   D167       1.27535   0.00001   0.00006   0.00096   0.00102   1.27638
   D168       1.21692  -0.00020  -0.00151   0.00012  -0.00138   1.21554
   D169      -3.09134  -0.00019  -0.00133   0.00010  -0.00123  -3.09257
   D170      -0.86819  -0.00010  -0.00065   0.00030  -0.00035  -0.86854
   D171       1.24014  -0.00020   0.00023   0.00110   0.00132   1.24147
   D172      -0.77680  -0.00007   0.00034   0.00125   0.00159  -0.77520
   D173      -2.84402  -0.00003   0.00072   0.00107   0.00179  -2.84223
   D174      -2.99729  -0.00006   0.00043   0.00152   0.00195  -2.99535
   D175       1.26895   0.00007   0.00054   0.00167   0.00221   1.27117
   D176      -0.79827   0.00010   0.00092   0.00149   0.00241  -0.79586
   D177      -0.81750   0.00003   0.00104   0.00190   0.00293  -0.81457
   D178      -2.83444   0.00016   0.00115   0.00205   0.00320  -2.83124
   D179       1.38153   0.00020   0.00153   0.00187   0.00339   1.38492
   D180       1.60594   0.00002   0.00046  -0.00039   0.00007   1.60601
   D181      -2.70987   0.00000   0.00025  -0.00047  -0.00022  -2.71009
   D182      -0.53981   0.00002   0.00010  -0.00040  -0.00030  -0.54011
   D183      -0.40497   0.00007   0.00102  -0.00005   0.00098  -0.40399
   D184       1.56241   0.00006   0.00082  -0.00013   0.00069   1.56309
   D185      -2.55071   0.00007   0.00066  -0.00006   0.00060  -2.55011
   D186      -2.62721  -0.00009   0.00012  -0.00043  -0.00031  -2.62752
   D187      -0.65984  -0.00010  -0.00008  -0.00052  -0.00060  -0.66044
   D188       1.51023  -0.00009  -0.00023  -0.00045  -0.00068   1.50954
   D189      -0.38885  -0.00002   0.00112   0.00065   0.00177  -0.38707
   D190       1.68243   0.00001   0.00167   0.00084   0.00250   1.68493
   D191      -2.51105   0.00001   0.00134   0.00071   0.00206  -2.50899
   D192      -2.39538  -0.00000   0.00139   0.00093   0.00232  -2.39306
   D193      -0.32411   0.00003   0.00193   0.00111   0.00305  -0.32106
   D194       1.76560   0.00004   0.00161   0.00099   0.00260   1.76820
   D195       2.00649  -0.00003   0.00090   0.00082   0.00172   2.00821
   D196      -2.20542  -0.00001   0.00144   0.00101   0.00245  -2.20297
   D197      -0.11571   0.00000   0.00112   0.00088   0.00200  -0.11371
   D198       2.98912   0.00005  -0.00056  -0.00052  -0.00108   2.98804
   D199       0.90972   0.00006  -0.00041  -0.00045  -0.00086   0.90886
   D200      -1.24217  -0.00001  -0.00121  -0.00086  -0.00207  -1.24424
   D201      -1.30828   0.00004  -0.00017  -0.00040  -0.00057  -1.30885
   D202       2.89550   0.00004  -0.00002  -0.00032  -0.00035   2.89516
   D203       0.74362  -0.00002  -0.00083  -0.00073  -0.00156   0.74206
   D204       0.62888  -0.00002  -0.00069  -0.00064  -0.00133   0.62755
   D205      -1.45051  -0.00002  -0.00055  -0.00056  -0.00111  -1.45162
   D206       2.68078  -0.00008  -0.00135  -0.00097  -0.00232   2.67846
   D207      -0.96067  -0.00003  -0.00105  -0.00024  -0.00129  -0.96196
   D208       1.18942  -0.00003  -0.00135  -0.00044  -0.00179   1.18763
   D209      -3.07445  -0.00002  -0.00123  -0.00039  -0.00162  -3.07607
   D210       1.09236   0.00003  -0.00067   0.00019  -0.00048   1.09188
   D211      -3.04074   0.00002  -0.00096  -0.00002  -0.00098  -3.04171
   D212      -1.02142   0.00003  -0.00084   0.00003  -0.00080  -1.02223
   D213      -3.02854  -0.00002  -0.00133   0.00007  -0.00126  -3.02980
   D214      -0.87845  -0.00003  -0.00162  -0.00013  -0.00175  -0.88020
   D215       1.14087  -0.00002  -0.00150  -0.00008  -0.00158   1.13928
   D216       1.03457   0.00003   0.00048  -0.00003   0.00045   1.03502
   D217      -1.08672  -0.00005  -0.00047  -0.00057  -0.00103  -1.08775
   D218      -3.14041  -0.00008  -0.00034  -0.00080  -0.00113  -3.14155
   D219      -1.00974   0.00005   0.00028  -0.00024   0.00004  -1.00970
   D220      -3.13102  -0.00003  -0.00067  -0.00077  -0.00144  -3.13247
   D221       1.09846  -0.00006  -0.00054  -0.00100  -0.00154   1.09692
   D222      -3.13486   0.00016   0.00114   0.00029   0.00142  -3.13343
   D223       1.02704   0.00008   0.00019  -0.00025  -0.00006   1.02699
   D224      -1.02666   0.00005   0.00032  -0.00048  -0.00016  -1.02681
   D225      -1.11913   0.00002  -0.00016  -0.00069  -0.00085  -1.11997
   D226       1.04248  -0.00006  -0.00097  -0.00134  -0.00231   1.04017
   D227       3.08380   0.00018   0.00104  -0.00044   0.00060   3.08440
   D228       0.91835  -0.00008  -0.00037  -0.00102  -0.00139   0.91697
   D229       3.07996  -0.00016  -0.00118  -0.00166  -0.00285   3.07711
   D230      -1.16191   0.00008   0.00083  -0.00076   0.00006  -1.16185
   D231       3.06958  -0.00009  -0.00057  -0.00123  -0.00180   3.06777
   D232      -1.05200  -0.00017  -0.00138  -0.00188  -0.00326  -1.05527
   D233       0.98931   0.00007   0.00063  -0.00098  -0.00035   0.98896
   D234       2.34342  -0.00013  -0.00020  -0.00367  -0.00387   2.33955
   D235      -1.83299  -0.00011   0.00033  -0.00331  -0.00298  -1.83597
   D236       0.23279  -0.00003   0.00049  -0.00299  -0.00250   0.23029
   D237       0.10894  -0.00010  -0.00163  -0.00235  -0.00398   0.10496
   D238       2.21572  -0.00008  -0.00110  -0.00199  -0.00310   2.21262
   D239      -2.00169   0.00000  -0.00095  -0.00167  -0.00262  -2.00430
   D240      -1.88605  -0.00003  -0.00134  -0.00287  -0.00421  -1.89026
   D241       0.22073  -0.00001  -0.00081  -0.00252  -0.00333   0.21740
   D242       2.28650   0.00007  -0.00065  -0.00219  -0.00284   2.28366
   D243      -0.45333  -0.00002  -0.00117  -0.00081  -0.00198  -0.45531
   D244      -2.52787  -0.00001  -0.00079  -0.00060  -0.00139  -2.52926
   D245       1.62574  -0.00004  -0.00119  -0.00074  -0.00192   1.62381
   D246      -2.59315  -0.00002  -0.00147  -0.00098  -0.00245  -2.59560
   D247       1.61550  -0.00001  -0.00109  -0.00077  -0.00186   1.61364
   D248      -0.51408  -0.00004  -0.00149  -0.00090  -0.00240  -0.51648
   D249       1.62590   0.00004  -0.00066  -0.00057  -0.00123   1.62468
   D250      -0.44863   0.00005  -0.00028  -0.00036  -0.00064  -0.44927
   D251      -2.57821   0.00002  -0.00068  -0.00050  -0.00117  -2.57939
   D252      -1.75492  -0.00006  -0.00198  -0.00088  -0.00286  -1.75778
   D253       0.33299  -0.00002  -0.00193  -0.00089  -0.00282   0.33016
   D254       2.44855   0.00001  -0.00145  -0.00062  -0.00207   2.44647
   D255       2.56072  -0.00002  -0.00143  -0.00059  -0.00201   2.55871
   D256      -1.63456   0.00002  -0.00138  -0.00060  -0.00197  -1.63653
   D257       0.48100   0.00005  -0.00090  -0.00032  -0.00122   0.47978
   D258       0.39790  -0.00001  -0.00126  -0.00046  -0.00172   0.39618
   D259       2.48580   0.00003  -0.00121  -0.00047  -0.00168   2.48412
   D260      -1.68183   0.00006  -0.00073  -0.00020  -0.00093  -1.68276
         Item               Value     Threshold  Converged?
 Maximum Force            0.000796     0.000450     NO 
 RMS     Force            0.000124     0.000300     YES
 Maximum Displacement     0.060141     0.001800     NO 
 RMS     Displacement     0.008565     0.001200     NO 
 Predicted change in Energy=-2.743024D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C25H39NO9
 Framework group  C1[X(C25H39NO9)]
 Deg. of freedom   216
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -0.334915   -2.496695    1.487257
      2          1           0       -0.975160   -3.085917    1.047022
      3          8           0        5.277842   -1.108767   -0.812985
      4          1           0        5.377496   -0.912105    0.136397
      5          8           0        2.179468    0.661283    1.609554
      6          8           0        0.784814    3.387122   -0.186959
      7          8           0       -1.768494   -2.589820   -0.715135
      8          1           0       -0.994108   -2.768909   -1.280280
      9          8           0        0.867978   -2.525458   -1.209839
     10          8           0       -4.645707    0.315545    1.200931
     11          8           0       -3.873583   -0.507200   -1.895729
     12          8           0        4.188723   -0.209877    1.561546
     13          7           0       -0.064583   -0.186051    1.519550
     14          6           0       -2.806080   -1.051594    0.702157
     15          1           0       -3.618134   -1.575874    0.184769
     16          1           0       -2.690251   -1.527374    1.686507
     17          6           0        0.783973    1.006665   -0.418819
     18          6           0       -0.431194   -0.227630    2.930849
     19          1           0       -1.341797   -0.830981    3.035970
     20          1           0       -0.704157    0.803501    3.219031
     21          6           0       -2.809743    0.358527   -1.649425
     22          1           0       -2.676543    1.017281   -2.534840
     23          6           0        3.183727    0.097127    0.954282
     24          6           0        2.959857    2.454279   -0.672593
     25          1           0        3.194864    2.616951    0.391889
     26          1           0        3.326932    3.340904   -1.215447
     27          6           0       -0.244463   -1.359040    0.669726
     28          6           0       -1.561677   -1.285698   -0.168885
     29          6           0       -0.650842    1.047457   -1.019937
     30          1           0       -0.489101    1.451658   -2.031945
     31          6           0        0.781774    0.851077    1.102006
     32          1           0        0.513086    1.784265    1.610727
     33          6           0        3.060841   -0.069619   -0.559752
     34          6           0        1.026291   -1.526657   -0.218777
     35          1           0        1.768274   -1.884908    0.515327
     36          6           0       -1.687152    1.983230   -0.329894
     37          1           0       -1.425479    2.216251    0.710629
     38          1           0       -1.739680    2.945861   -0.859076
     39          6           0        3.638071    1.205186   -1.203361
     40          1           0        4.722889    1.236817   -1.026200
     41          1           0        3.491388    1.123805   -2.296237
     42          6           0       -3.027271    1.236673   -0.413284
     43          1           0       -3.874820    1.924005   -0.554989
     44          6           0        1.564555   -0.237846   -0.899391
     45          1           0        1.455169   -0.359766   -1.989061
     46          6           0       -3.278252    0.389927    0.859604
     47          1           0       -2.741069    0.871489    1.700021
     48          6           0        3.904572   -1.277199   -1.024432
     49          1           0        3.553851   -2.198643   -0.525446
     50          1           0        3.750061   -1.409020   -2.108715
     51          6           0        1.451607    2.346015   -0.856845
     52          1           0        1.259333    2.426225   -1.945870
     53          6           0       -1.431522   -0.257710   -1.309126
     54          1           0       -0.980949   -0.772590   -2.171586
     55          6           0       -3.743744   -1.271112   -3.061548
     56          1           0       -4.700944   -1.791128   -3.222343
     57          1           0       -2.941529   -2.026388   -2.967585
     58          1           0       -3.534148   -0.630469   -3.943020
     59          6           0        1.276249   -3.835693   -0.873379
     60          1           0        1.154774   -4.445350   -1.780990
     61          1           0        0.670386   -4.265711   -0.058881
     62          1           0        2.338548   -3.855551   -0.571156
     63          6           0       -5.139925    1.437718    1.869555
     64          1           0       -6.199721    1.245937    2.100015
     65          1           0       -5.079247    2.360642    1.257583
     66          1           0       -4.595288    1.619252    2.819508
     67          6           0        0.712840    4.602508   -0.875469
     68          1           0        0.187348    4.486028   -1.845163
     69          1           0        1.712337    5.038851   -1.067378
     70          1           0        0.141915    5.301856   -0.245682
     71          6           0        0.637911   -0.762287    3.883202
     72          1           0        0.920679   -1.788816    3.600620
     73          1           0        0.241728   -0.780725    4.913870
     74          1           0        1.541728   -0.133885    3.867234
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.1879180           0.1082270           0.0972772
 Standard basis: def2SVPP (5D, 7F)
 There are   603 symmetry adapted cartesian basis functions of A   symmetry.
 There are   568 symmetry adapted basis functions of A   symmetry.
   568 basis functions,  1031 primitive gaussians,   603 cartesian basis functions
   134 alpha electrons      134 beta electrons
       nuclear repulsion energy      4768.3890374173 Hartrees.
 NAtoms=   74 NActive=   74 NUniq=   74 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Nuclear repulsion after empirical dispersion term =     4768.2921592346 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : C-PCM.
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : On-the-fly selection.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   74.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Chloroform, Eps=   4.711300 Eps(inf)=   2.090627
 ------------------------------------------------------------------------------
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   41616 NPrTT=  166748 LenC2=   38213 LenP2D=  100308.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   568 RedAO= T EigKep=  3.08D-04  NBF=   568
 NBsUse=   568 1.00D-06 EigRej= -1.00D+00 NBFU=   568
 Initial guess from the checkpoint file:  "checkpoint.chk"
 B after Tr=    -0.000000   -0.000000   -0.000000
         Rot=    1.000000    0.000034   -0.000393   -0.000320 Ang=   0.06 deg.
 ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor= 4639 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor= 4639 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Inv3:  Mode=1 IEnd=    42661323.
 Iteration    1 A*A^-1 deviation from unit magnitude is 9.77D-15 for   3758.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.66D-15 for   3758    300.
 Iteration    1 A^-1*A deviation from unit magnitude is 9.77D-15 for   3758.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.32D-15 for   3738   2555.
 Error on total polarization charges =  0.00896
 SCF Done:  E(RwB97XD) =  -1706.07877245     A.U. after    9 cycles
            NFock=  9  Conv=0.98D-08     -V/T= 2.0094
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   41616 NPrTT=  166748 LenC2=   38213 LenP2D=  100308.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8          -0.000023115    0.000020826   -0.000073808
      2        1          -0.000003740    0.000004054    0.000031039
      3        8          -0.000034460    0.000051809    0.000066972
      4        1          -0.000007891   -0.000042771   -0.000029100
      5        8           0.000033373    0.000023403   -0.000009311
      6        8           0.000006932    0.000011026    0.000017180
      7        8          -0.000068938   -0.000045861   -0.000033720
      8        1           0.000060404    0.000034635   -0.000000656
      9        8           0.000001085   -0.000023161    0.000028832
     10        8          -0.000000549    0.000006670   -0.000002781
     11        8           0.000007715   -0.000006885    0.000000000
     12        8          -0.000022367   -0.000000873   -0.000006862
     13        7          -0.000020011    0.000004222   -0.000009054
     14        6           0.000011558    0.000018190    0.000047163
     15        1          -0.000006215   -0.000013545   -0.000000857
     16        1          -0.000001567    0.000009536    0.000000425
     17        6           0.000012174    0.000002496    0.000006742
     18        6           0.000011051   -0.000004709   -0.000006100
     19        1           0.000002722    0.000009527   -0.000008000
     20        1          -0.000002312   -0.000001512   -0.000006603
     21        6          -0.000012536    0.000005913    0.000018080
     22        1          -0.000001745    0.000000889   -0.000001275
     23        6           0.000016280   -0.000020158    0.000003555
     24        6           0.000004667    0.000004043    0.000001650
     25        1          -0.000001299   -0.000000958   -0.000002373
     26        1           0.000001414    0.000001384    0.000002128
     27        6           0.000022733    0.000001120    0.000049952
     28        6           0.000036655   -0.000016339   -0.000017219
     29        6           0.000013394   -0.000003793    0.000003829
     30        1          -0.000010679    0.000000626    0.000003555
     31        6           0.000024796   -0.000001420   -0.000019049
     32        1          -0.000023675   -0.000007688    0.000006984
     33        6           0.000007022    0.000012412   -0.000022259
     34        6          -0.000022476   -0.000033812   -0.000002996
     35        1           0.000000756   -0.000005138    0.000009035
     36        6          -0.000025231    0.000012370    0.000027705
     37        1          -0.000017610   -0.000000224    0.000007945
     38        1          -0.000003182   -0.000009467    0.000000723
     39        6          -0.000001629   -0.000005122    0.000013365
     40        1          -0.000001742   -0.000000410   -0.000003282
     41        1           0.000000134    0.000004846    0.000004191
     42        6          -0.000002815   -0.000008750   -0.000016043
     43        1          -0.000003771    0.000001779   -0.000001084
     44        6          -0.000006541   -0.000009398   -0.000028307
     45        1          -0.000004996   -0.000006928   -0.000005930
     46        6          -0.000005696   -0.000019669    0.000004835
     47        1          -0.000004344    0.000003893   -0.000014357
     48        6           0.000011107    0.000003794   -0.000028583
     49        1          -0.000005543   -0.000016219   -0.000002412
     50        1           0.000022278    0.000012009   -0.000003762
     51        6           0.000006941   -0.000001121   -0.000018832
     52        1           0.000000493    0.000011582   -0.000002463
     53        6           0.000015338   -0.000021304    0.000000150
     54        1          -0.000003265    0.000008955    0.000007805
     55        6           0.000000004    0.000004837   -0.000007312
     56        1          -0.000002979    0.000001293    0.000003045
     57        1           0.000001725   -0.000003292    0.000004757
     58        1           0.000010099   -0.000008309    0.000005727
     59        6          -0.000065119   -0.000018691   -0.000015665
     60        1           0.000019836   -0.000006979   -0.000008789
     61        1           0.000027519    0.000040243    0.000050326
     62        1           0.000035968    0.000018858   -0.000002958
     63        6           0.000004901    0.000005399   -0.000005527
     64        1          -0.000000426    0.000001109   -0.000002199
     65        1           0.000001452   -0.000006219    0.000002107
     66        1          -0.000007361    0.000002707    0.000003103
     67        6           0.000014893    0.000008799   -0.000008628
     68        1          -0.000005032    0.000000096    0.000004219
     69        1          -0.000007453   -0.000001297    0.000008637
     70        1          -0.000000096    0.000003383   -0.000000881
     71        6          -0.000006822    0.000004263   -0.000013482
     72        1           0.000001435   -0.000001052    0.000007347
     73        1           0.000000183    0.000000237   -0.000007248
     74        1          -0.000003807   -0.000000161   -0.000003342
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000073808 RMS     0.000017940

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000151762 RMS     0.000014863
 Search for a local minimum.
 Step number  31 out of a maximum of  444
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    7    8    9   10   11
                                                     12   13   14   15   16
                                                     17   18   19   20   21
                                                     22   23   24   25   26
                                                     27   28   29   30   31
 DE= -2.68D-05 DEPred=-2.74D-05 R= 9.78D-01
 TightC=F SS=  1.41D+00  RLast= 8.30D-02 DXNew= 2.3344D-01 2.4906D-01
 Trust test= 9.78D-01 RLast= 8.30D-02 DXMaxT set to 2.33D-01
 ITU=  1 -1  0  1 -1  0  0  1  0  0 -1  0  0  0  0  1  1  1  1  0
 ITU=  1  0  1  1  0  1  1  0  0  1  0
     Eigenvalues ---    0.00002   0.00278   0.00336   0.00427   0.00470
     Eigenvalues ---    0.00601   0.00651   0.00683   0.00758   0.00911
     Eigenvalues ---    0.01016   0.01181   0.01255   0.01289   0.01363
     Eigenvalues ---    0.01390   0.01408   0.01419   0.01483   0.01527
     Eigenvalues ---    0.01684   0.01875   0.02043   0.02193   0.02390
     Eigenvalues ---    0.02428   0.02471   0.02722   0.03088   0.03125
     Eigenvalues ---    0.03305   0.03368   0.03757   0.03812   0.04035
     Eigenvalues ---    0.04054   0.04134   0.04190   0.04368   0.04444
     Eigenvalues ---    0.04509   0.04592   0.04698   0.04772   0.04831
     Eigenvalues ---    0.04864   0.04982   0.05008   0.05108   0.05189
     Eigenvalues ---    0.05328   0.05379   0.05393   0.05447   0.05549
     Eigenvalues ---    0.05580   0.05605   0.05699   0.05808   0.05844
     Eigenvalues ---    0.05908   0.05910   0.06172   0.06495   0.06587
     Eigenvalues ---    0.06913   0.07040   0.07096   0.07196   0.07318
     Eigenvalues ---    0.07538   0.07769   0.07780   0.07892   0.08026
     Eigenvalues ---    0.08101   0.08295   0.08465   0.08923   0.09022
     Eigenvalues ---    0.09061   0.09836   0.09931   0.09967   0.09994
     Eigenvalues ---    0.10068   0.10135   0.10345   0.10396   0.10446
     Eigenvalues ---    0.10482   0.10497   0.10606   0.10775   0.10830
     Eigenvalues ---    0.11081   0.11449   0.11748   0.11989   0.12598
     Eigenvalues ---    0.13138   0.13256   0.14160   0.14549   0.14835
     Eigenvalues ---    0.15026   0.15353   0.15730   0.15859   0.15967
     Eigenvalues ---    0.15987   0.15997   0.16001   0.16001   0.16001
     Eigenvalues ---    0.16010   0.16016   0.16073   0.16118   0.16232
     Eigenvalues ---    0.16326   0.16578   0.16826   0.17113   0.18059
     Eigenvalues ---    0.18376   0.18846   0.19393   0.19635   0.21492
     Eigenvalues ---    0.22220   0.23136   0.23330   0.24064   0.24387
     Eigenvalues ---    0.24563   0.24908   0.25105   0.25246   0.25650
     Eigenvalues ---    0.25762   0.25917   0.26091   0.26216   0.26465
     Eigenvalues ---    0.27088   0.27355   0.27551   0.28014   0.28231
     Eigenvalues ---    0.28430   0.28993   0.29045   0.29245   0.29776
     Eigenvalues ---    0.30008   0.30362   0.31530   0.33085   0.33258
     Eigenvalues ---    0.35543   0.36745   0.37825   0.38874   0.39414
     Eigenvalues ---    0.40048   0.40676   0.41066   0.41708   0.42252
     Eigenvalues ---    0.42538   0.42733   0.42781   0.43565   0.44986
     Eigenvalues ---    0.48045   0.51224   0.51302   0.51375   0.51382
     Eigenvalues ---    0.51387   0.51407   0.51442   0.51533   0.51688
     Eigenvalues ---    0.53251   0.53305   0.53349   0.53367   0.53385
     Eigenvalues ---    0.53396   0.53401   0.53422   0.53450   0.53549
     Eigenvalues ---    0.53634   0.54061   0.54301   0.54994   0.55250
     Eigenvalues ---    0.55419   0.55433   0.55446   0.55462   0.55472
     Eigenvalues ---    0.55494   0.55501   0.55507   0.55632   0.55705
     Eigenvalues ---    0.55814   0.56668   0.67683   0.96943   1.00673
     Eigenvalues ---    1.00987
 Eigenvalue     1 is   1.82D-05 Eigenvector:
                          D26       D25       D24       D22       D21
   1                   -0.56061  -0.55059  -0.54434  -0.12565  -0.12495
                          D23      D234      D235      D236       D16
   1                   -0.11075  -0.05295  -0.05111  -0.05035  -0.03868
 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:    31   30   29   28   27   26   25   24   23   22
 RFO step:  Lambda=-2.30366465D-06.
 DIIS inversion failure, remove point  10.
 DIIS inversion failure, remove point   9.
 RFO-DIIS uses    8 points instead of   10
 DidBck=T Rises=F RFO-DIIS coefs:    0.34015    0.00405    0.26042    0.60122    0.07633
                  RFO-DIIS coefs:   -2.00000    2.08175   -0.36393    0.00000    0.00000
 Iteration  1 RMS(Cart)=  0.00670918 RMS(Int)=  0.00012860
 Iteration  2 RMS(Cart)=  0.00013386 RMS(Int)=  0.00000056
 Iteration  3 RMS(Cart)=  0.00000004 RMS(Int)=  0.00000056
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.84275  -0.00003  -0.00023   0.00003  -0.00020   1.84256
    R2        2.65290   0.00005  -0.00010   0.00008  -0.00002   2.65288
    R3        1.84181  -0.00005  -0.00004  -0.00004  -0.00008   1.84174
    R4        2.64491   0.00005   0.00009   0.00004   0.00014   2.64504
    R5        2.50429   0.00002   0.00016  -0.00006   0.00010   2.50439
    R6        2.83281  -0.00002   0.00002  -0.00009  -0.00006   2.83275
    R7        2.65724   0.00002   0.00001  -0.00000   0.00001   2.65725
    R8        2.64318  -0.00000  -0.00000  -0.00002  -0.00002   2.64316
    R9        1.84298  -0.00006  -0.00030   0.00003  -0.00027   1.84271
   R10        2.70032   0.00003   0.00010   0.00003   0.00013   2.70045
   R11        2.67573  -0.00006  -0.00077   0.00018  -0.00059   2.67514
   R12        2.67021  -0.00000  -0.00043   0.00015  -0.00028   2.66993
   R13        2.66711   0.00001  -0.00003   0.00003  -0.00000   2.66710
   R14        2.63925  -0.00000   0.00000  -0.00002  -0.00001   2.63924
   R15        2.63338   0.00000   0.00001  -0.00001   0.00000   2.63338
   R16        2.64532  -0.00000  -0.00003  -0.00003  -0.00005   2.64526
   R17        2.29354   0.00002   0.00000   0.00002   0.00002   2.29355
   R18        2.75660  -0.00001  -0.00005  -0.00002  -0.00007   2.75653
   R19        2.75826  -0.00004   0.00016  -0.00013   0.00003   2.75829
   R20        2.64986  -0.00000   0.00010  -0.00003   0.00006   2.64993
   R21        2.07181  -0.00001  -0.00004  -0.00000  -0.00004   2.07177
   R22        2.07761   0.00001   0.00004  -0.00002   0.00002   2.07763
   R23        2.90432   0.00000   0.00002   0.00005   0.00007   2.90439
   R24        2.88189  -0.00002   0.00005  -0.00003   0.00002   2.88191
   R25        2.94076  -0.00005  -0.00022  -0.00002  -0.00024   2.94051
   R26        2.88895  -0.00001  -0.00006   0.00002  -0.00004   2.88891
   R27        2.92087   0.00003  -0.00020   0.00006  -0.00014   2.92074
   R28        2.94668  -0.00003  -0.00022   0.00001  -0.00021   2.94647
   R29        2.07378   0.00001   0.00001   0.00001   0.00002   2.07381
   R30        2.08795  -0.00000  -0.00000  -0.00001  -0.00001   2.08793
   R31        2.88814   0.00000  -0.00000  -0.00000  -0.00000   2.88814
   R32        2.10062  -0.00000  -0.00004   0.00001  -0.00003   2.10059
   R33        2.89474   0.00000   0.00002  -0.00001   0.00001   2.89475
   R34        2.92453  -0.00001  -0.00004  -0.00003  -0.00007   2.92446
   R35        2.88776  -0.00001   0.00012  -0.00004   0.00007   2.88783
   R36        2.08283  -0.00000  -0.00001  -0.00000  -0.00001   2.08282
   R37        2.08345   0.00000  -0.00001   0.00001  -0.00001   2.08345
   R38        2.86711   0.00001   0.00017  -0.00003   0.00014   2.86725
   R39        2.87865  -0.00000   0.00006  -0.00002   0.00004   2.87869
   R40        2.95408   0.00001  -0.00038   0.00019  -0.00018   2.95390
   R41        2.94721  -0.00001  -0.00077   0.00029  -0.00049   2.94672
   R42        2.91156  -0.00000   0.00011  -0.00005   0.00006   2.91162
   R43        2.08187  -0.00000  -0.00002   0.00000  -0.00002   2.08186
   R44        2.94323  -0.00003  -0.00010  -0.00004  -0.00014   2.94308
   R45        2.92545  -0.00002  -0.00018   0.00001  -0.00016   2.92528
   R46        2.07167  -0.00001  -0.00001  -0.00002  -0.00003   2.07165
   R47        2.91076   0.00002  -0.00004   0.00005   0.00001   2.91078
   R48        2.91687  -0.00001  -0.00021   0.00002  -0.00020   2.91668
   R49        2.91904   0.00001   0.00009  -0.00001   0.00008   2.91912
   R50        2.08538   0.00000   0.00020  -0.00007   0.00013   2.08551
   R51        2.93608  -0.00001  -0.00044   0.00009  -0.00035   2.93573
   R52        2.07480   0.00001   0.00001   0.00001   0.00002   2.07482
   R53        2.07823   0.00001   0.00001  -0.00001  -0.00001   2.07822
   R54        2.90319   0.00001   0.00013  -0.00001   0.00011   2.90330
   R55        2.07803  -0.00000   0.00003  -0.00002   0.00001   2.07804
   R56        2.08942  -0.00001  -0.00002  -0.00000  -0.00002   2.08940
   R57        2.07942  -0.00000  -0.00001  -0.00000  -0.00002   2.07941
   R58        2.92768   0.00000   0.00002  -0.00006  -0.00004   2.92764
   R59        2.08231   0.00001  -0.00001   0.00001  -0.00000   2.08231
   R60        2.09305  -0.00001  -0.00006   0.00002  -0.00004   2.09301
   R61        2.08817  -0.00001   0.00011  -0.00004   0.00008   2.08825
   R62        2.08463   0.00000  -0.00004   0.00001  -0.00003   2.08461
   R63        2.09528  -0.00000  -0.00000   0.00000  -0.00000   2.09528
   R64        2.08038  -0.00001   0.00004  -0.00003   0.00001   2.08038
   R65        2.08085  -0.00000  -0.00002  -0.00001  -0.00003   2.08082
   R66        2.08968  -0.00000  -0.00001   0.00001  -0.00000   2.08968
   R67        2.09695   0.00001  -0.00001   0.00002   0.00001   2.09696
   R68        2.07887   0.00001   0.00006  -0.00000   0.00006   2.07892
   R69        2.08332   0.00005   0.00044  -0.00012   0.00032   2.08365
   R70        2.08745  -0.00004   0.00003  -0.00003   0.00000   2.08745
   R71        2.08133   0.00000  -0.00001  -0.00000  -0.00001   2.08131
   R72        2.09579   0.00001  -0.00001   0.00002   0.00000   2.09579
   R73        2.09751   0.00001  -0.00002   0.00002   0.00000   2.09751
   R74        2.09582  -0.00000  -0.00003  -0.00000  -0.00003   2.09579
   R75        2.09258   0.00001  -0.00001   0.00002   0.00002   2.09260
   R76        2.08014  -0.00000  -0.00000  -0.00000  -0.00001   2.08013
   R77        2.08176  -0.00001  -0.00001  -0.00002  -0.00003   2.08173
   R78        2.08691  -0.00000  -0.00001  -0.00001  -0.00002   2.08689
   R79        2.08044   0.00000   0.00001  -0.00001   0.00000   2.08044
    A1        1.84322   0.00001   0.00036  -0.00009   0.00027   1.84349
    A2        1.84602   0.00004   0.00023   0.00006   0.00029   1.84631
    A3        2.20564   0.00000   0.00016  -0.00005   0.00011   2.20575
    A4        2.01889   0.00001   0.00006   0.00002   0.00008   2.01897
    A5        1.84854   0.00002   0.00082  -0.00015   0.00067   1.84921
    A6        2.04330  -0.00015   0.00159  -0.00046   0.00113   2.04444
    A7        2.00015   0.00001   0.00000   0.00000   0.00000   2.00016
    A8        1.99920   0.00000   0.00003  -0.00001   0.00002   1.99922
    A9        2.10530  -0.00003  -0.00010   0.00002  -0.00009   2.10521
   A10        2.04976   0.00002   0.00012   0.00001   0.00012   2.04988
   A11        2.08909   0.00000  -0.00022   0.00004  -0.00018   2.08891
   A12        1.86880   0.00000   0.00013  -0.00004   0.00009   1.86889
   A13        1.83322  -0.00001   0.00013  -0.00015  -0.00002   1.83320
   A14        1.84566   0.00001   0.00012  -0.00009   0.00003   1.84569
   A15        1.93501   0.00001   0.00003   0.00002   0.00005   1.93506
   A16        1.92756   0.00000  -0.00010   0.00007  -0.00003   1.92753
   A17        2.04113  -0.00001  -0.00026   0.00015  -0.00011   2.04102
   A18        1.96667  -0.00001  -0.00029   0.00001  -0.00027   1.96640
   A19        1.94619   0.00002   0.00001   0.00006   0.00007   1.94625
   A20        1.83770  -0.00002   0.00013  -0.00012   0.00001   1.83771
   A21        1.80091  -0.00000  -0.00007   0.00004  -0.00002   1.80088
   A22        1.94710   0.00001   0.00022   0.00001   0.00022   1.94732
   A23        1.96928   0.00000  -0.00001   0.00001  -0.00001   1.96927
   A24        1.89325   0.00000  -0.00005   0.00007   0.00001   1.89326
   A25        1.86276  -0.00000  -0.00003  -0.00003  -0.00006   1.86270
   A26        2.02309  -0.00000   0.00000  -0.00006  -0.00005   2.02304
   A27        1.85784  -0.00000   0.00004  -0.00002   0.00002   1.85786
   A28        1.90543  -0.00000   0.00007  -0.00001   0.00007   1.90550
   A29        1.91427   0.00001  -0.00003   0.00005   0.00001   1.91429
   A30        1.89532  -0.00000  -0.00004   0.00006   0.00002   1.89534
   A31        1.97182   0.00000  -0.00001  -0.00006  -0.00007   1.97176
   A32        2.06162   0.00000   0.00010  -0.00011  -0.00001   2.06162
   A33        1.89659   0.00000   0.00007   0.00006   0.00013   1.89672
   A34        1.88011   0.00000  -0.00002   0.00001  -0.00001   1.88011
   A35        1.74903  -0.00001  -0.00010   0.00004  -0.00006   1.74897
   A36        2.08035   0.00001  -0.00007   0.00003  -0.00005   2.08030
   A37        2.06623   0.00000   0.00005   0.00002   0.00008   2.06631
   A38        2.13497  -0.00001   0.00002  -0.00004  -0.00002   2.13495
   A39        1.86070   0.00000   0.00001  -0.00000   0.00000   1.86070
   A40        1.94342  -0.00000  -0.00001   0.00000  -0.00001   1.94341
   A41        1.91603  -0.00000   0.00003  -0.00000   0.00003   1.91606
   A42        1.91877   0.00000  -0.00002   0.00005   0.00003   1.91880
   A43        1.90419  -0.00000  -0.00001  -0.00003  -0.00004   1.90415
   A44        1.91959   0.00001  -0.00000  -0.00001  -0.00001   1.91958
   A45        1.89666   0.00001   0.00019  -0.00005   0.00015   1.89681
   A46        1.87144   0.00001   0.00059  -0.00016   0.00043   1.87187
   A47        1.87252  -0.00002  -0.00054   0.00015  -0.00039   1.87213
   A48        1.95895  -0.00002   0.00009  -0.00001   0.00008   1.95903
   A49        1.89405   0.00000  -0.00066   0.00012  -0.00055   1.89350
   A50        1.96707   0.00002   0.00032  -0.00005   0.00028   1.96735
   A51        1.81160   0.00001   0.00030  -0.00002   0.00028   1.81188
   A52        1.85898   0.00002  -0.00003   0.00002  -0.00001   1.85897
   A53        1.91584  -0.00001  -0.00029   0.00011  -0.00018   1.91566
   A54        1.96640  -0.00003  -0.00033  -0.00001  -0.00034   1.96606
   A55        1.96731   0.00001   0.00002  -0.00001   0.00001   1.96732
   A56        1.93600  -0.00000   0.00032  -0.00008   0.00024   1.93624
   A57        1.80194   0.00000   0.00015  -0.00004   0.00010   1.80205
   A58        2.04664  -0.00004   0.00013  -0.00013  -0.00000   2.04664
   A59        2.11183   0.00002  -0.00037   0.00008  -0.00029   2.11154
   A60        1.85900   0.00001   0.00007   0.00006   0.00013   1.85913
   A61        1.78417  -0.00001   0.00008   0.00000   0.00008   1.78425
   A62        1.82737   0.00002   0.00001   0.00004   0.00005   1.82742
   A63        1.94798   0.00000   0.00025  -0.00017   0.00008   1.94805
   A64        1.92662  -0.00000  -0.00015   0.00006  -0.00008   1.92654
   A65        1.75095  -0.00001   0.00002  -0.00019  -0.00017   1.75077
   A66        1.95235  -0.00000  -0.00019   0.00010  -0.00008   1.95227
   A67        1.92142   0.00000  -0.00003   0.00016   0.00013   1.92155
   A68        1.95557   0.00000   0.00012   0.00001   0.00013   1.95570
   A69        1.86873   0.00000  -0.00008   0.00002  -0.00006   1.86867
   A70        1.88373  -0.00000  -0.00041   0.00012  -0.00029   1.88344
   A71        1.91710  -0.00001   0.00034  -0.00015   0.00019   1.91730
   A72        1.94071  -0.00001   0.00029  -0.00007   0.00022   1.94093
   A73        1.89296   0.00000   0.00039  -0.00002   0.00037   1.89333
   A74        1.95854   0.00001  -0.00052   0.00009  -0.00043   1.95811
   A75        1.96434  -0.00006   0.00238  -0.00080   0.00158   1.96592
   A76        1.88788  -0.00001  -0.00065   0.00027  -0.00039   1.88749
   A77        1.89363   0.00005  -0.00092   0.00036  -0.00056   1.89307
   A78        1.77599  -0.00001  -0.00085   0.00020  -0.00066   1.77533
   A79        2.02939   0.00001   0.00019  -0.00003   0.00017   2.02956
   A80        1.90473   0.00001  -0.00029   0.00004  -0.00025   1.90449
   A81        1.97014  -0.00000  -0.00005  -0.00001  -0.00006   1.97008
   A82        1.92251  -0.00000  -0.00003  -0.00001  -0.00004   1.92246
   A83        1.83837  -0.00001  -0.00011  -0.00000  -0.00011   1.83826
   A84        1.85629  -0.00000   0.00008  -0.00001   0.00007   1.85636
   A85        1.94172   0.00001   0.00000   0.00003   0.00003   1.94175
   A86        1.93646   0.00000   0.00010   0.00001   0.00011   1.93658
   A87        1.94731  -0.00000  -0.00006   0.00003  -0.00003   1.94728
   A88        1.94008   0.00000   0.00007   0.00002   0.00009   1.94017
   A89        1.92525   0.00000  -0.00007   0.00001  -0.00006   1.92518
   A90        1.90306   0.00000   0.00003  -0.00001   0.00001   1.90307
   A91        1.87798  -0.00000   0.00003  -0.00004  -0.00001   1.87796
   A92        1.86736  -0.00000   0.00002  -0.00001   0.00001   1.86737
   A93        1.77063   0.00000   0.00011   0.00007   0.00018   1.77081
   A94        1.94286  -0.00000  -0.00002   0.00001  -0.00001   1.94284
   A95        1.95271   0.00000  -0.00014  -0.00003  -0.00017   1.95255
   A96        1.95555   0.00000   0.00002  -0.00000   0.00002   1.95557
   A97        1.94154  -0.00000   0.00011  -0.00007   0.00005   1.94159
   A98        1.89908  -0.00000  -0.00007   0.00002  -0.00005   1.89902
   A99        1.91069  -0.00000   0.00024  -0.00011   0.00014   1.91083
   A100       1.93556  -0.00002   0.00001  -0.00004  -0.00003   1.93554
   A101       1.92455   0.00001   0.00035  -0.00000   0.00035   1.92490
   A102       1.90694   0.00001  -0.00127   0.00027  -0.00100   1.90594
   A103       1.90274  -0.00000   0.00023  -0.00005   0.00018   1.90292
   A104       1.88286   0.00000   0.00041  -0.00007   0.00034   1.88320
   A105       1.84952  -0.00001  -0.00001  -0.00001  -0.00003   1.84950
   A106       1.96542   0.00000   0.00001   0.00000   0.00001   1.96543
   A107       1.88527   0.00000   0.00003  -0.00002   0.00001   1.88528
   A108       1.96236   0.00001   0.00009  -0.00002   0.00006   1.96243
   A109       1.91681  -0.00001  -0.00012   0.00003  -0.00009   1.91672
   A110       1.88306   0.00000   0.00000   0.00003   0.00003   1.88310
   A111       1.97839  -0.00000  -0.00020   0.00014  -0.00006   1.97833
   A112       1.92149  -0.00001   0.00039  -0.00009   0.00031   1.92179
   A113       1.87580   0.00002   0.00004   0.00009   0.00013   1.87593
   A114       1.92057   0.00001   0.00046  -0.00017   0.00029   1.92086
   A115       1.88872  -0.00002  -0.00034  -0.00001  -0.00035   1.88837
   A116       1.87522  -0.00000  -0.00040   0.00005  -0.00035   1.87488
   A117       1.87454  -0.00001  -0.00020   0.00005  -0.00015   1.87439
   A118       1.93828   0.00001   0.00030  -0.00005   0.00025   1.93853
   A119       1.90935  -0.00000  -0.00002   0.00004   0.00002   1.90936
   A120       2.03867  -0.00000  -0.00003   0.00001  -0.00002   2.03865
   A121       1.83775  -0.00001  -0.00004  -0.00005  -0.00009   1.83766
   A122       1.86017   0.00001  -0.00003   0.00000  -0.00002   1.86015
   A123       1.93176  -0.00000   0.00013  -0.00009   0.00004   1.93180
   A124       1.72588  -0.00000  -0.00013   0.00005  -0.00008   1.72580
   A125       1.95892   0.00001   0.00007   0.00004   0.00011   1.95903
   A126       2.05654  -0.00000   0.00006  -0.00001   0.00005   2.05659
   A127       1.87791  -0.00000  -0.00005  -0.00000  -0.00005   1.87786
   A128       1.91161   0.00000  -0.00007   0.00002  -0.00006   1.91156
   A129       1.87413  -0.00000  -0.00002  -0.00002  -0.00004   1.87409
   A130       1.94900  -0.00000   0.00006  -0.00000   0.00006   1.94905
   A131       1.94338  -0.00001   0.00000  -0.00000  -0.00000   1.94338
   A132       1.89703   0.00000  -0.00007  -0.00002  -0.00009   1.89694
   A133       1.89741   0.00000   0.00004   0.00003   0.00007   1.89748
   A134       1.90159   0.00001  -0.00002   0.00002   0.00000   1.90159
   A135       1.86035   0.00000   0.00051  -0.00020   0.00031   1.86066
   A136       1.95932  -0.00007   0.00076  -0.00029   0.00048   1.95979
   A137       1.93872   0.00001   0.00014  -0.00005   0.00009   1.93881
   A138       1.90995   0.00004  -0.00118   0.00031  -0.00087   1.90909
   A139       1.89859   0.00003   0.00090  -0.00023   0.00067   1.89926
   A140       1.89584   0.00000  -0.00111   0.00044  -0.00067   1.89518
   A141       1.87629  -0.00000  -0.00001  -0.00002  -0.00003   1.87626
   A142       1.96613  -0.00000  -0.00001   0.00001   0.00000   1.96613
   A143       1.94712  -0.00001  -0.00002   0.00000  -0.00001   1.94711
   A144       1.88916   0.00000   0.00001   0.00001   0.00002   1.88918
   A145       1.89816   0.00000   0.00002   0.00000   0.00002   1.89818
   A146       1.88526   0.00000   0.00001  -0.00000   0.00001   1.88527
   A147       1.94283   0.00000  -0.00001   0.00002   0.00002   1.94285
   A148       1.96196  -0.00000   0.00001  -0.00001  -0.00001   1.96195
   A149       1.87247  -0.00000  -0.00000  -0.00003  -0.00003   1.87244
   A150       1.89392   0.00000   0.00001   0.00000   0.00001   1.89393
   A151       1.89781   0.00000  -0.00001   0.00000  -0.00001   1.89780
   A152       1.89331   0.00000   0.00000   0.00002   0.00002   1.89333
   A153       1.92378   0.00001   0.00005  -0.00000   0.00005   1.92383
   A154       1.91394  -0.00000   0.00001  -0.00001  -0.00000   1.91393
   A155       1.94503   0.00000   0.00001  -0.00002  -0.00001   1.94502
   A156       1.89223  -0.00000  -0.00000   0.00002   0.00001   1.89224
   A157       1.89382  -0.00000  -0.00007   0.00002  -0.00005   1.89377
   A158       1.89398   0.00000  -0.00000   0.00001   0.00000   1.89398
    D1        2.52273  -0.00001  -0.00054   0.00042  -0.00011   2.52262
    D2        0.40153   0.00000  -0.00110   0.00055  -0.00055   0.40098
    D3       -1.71579  -0.00002  -0.00151   0.00062  -0.00089  -1.71669
    D4        0.96561   0.00000  -0.00137   0.00032  -0.00105   0.96457
    D5       -1.19404  -0.00000  -0.00213   0.00051  -0.00161  -1.19565
    D6        3.05183  -0.00001  -0.00188   0.00045  -0.00143   3.05039
    D7       -2.91060  -0.00000  -0.00032   0.00006  -0.00027  -2.91086
    D8        0.29106  -0.00001  -0.00041  -0.00007  -0.00048   0.29057
    D9        1.66625   0.00000   0.00035   0.00008   0.00043   1.66668
   D10       -0.51655   0.00000   0.00052   0.00003   0.00054  -0.51600
   D11       -2.58198   0.00000   0.00043   0.00009   0.00052  -2.58146
   D12       -2.59123   0.00001  -0.00036   0.00020  -0.00016  -2.59138
   D13        1.44333   0.00001  -0.00038   0.00018  -0.00020   1.44313
   D14       -0.60514  -0.00001  -0.00051   0.00018  -0.00033  -0.60548
   D15        1.03714  -0.00001  -0.00120  -0.00085  -0.00205   1.03509
   D16       -1.09181  -0.00001  -0.00121  -0.00086  -0.00207  -1.09388
   D17        3.11148  -0.00001  -0.00122  -0.00086  -0.00207   3.10940
   D18        3.13665  -0.00001  -0.00393   0.00124  -0.00269   3.13397
   D19       -1.06745  -0.00002  -0.00418   0.00123  -0.00295  -1.07040
   D20        1.02969  -0.00002  -0.00398   0.00121  -0.00277   1.02692
   D21       -1.60108   0.00006   0.01269  -0.00440   0.00829  -1.59280
   D22        0.34704   0.00002   0.01252  -0.00442   0.00809   0.35514
   D23        2.41114   0.00005   0.01131  -0.00403   0.00728   2.41842
   D24       -3.06399  -0.00003   0.05221  -0.01675   0.03546  -3.02854
   D25        1.12820  -0.00003   0.05288  -0.01684   0.03605   1.16425
   D26       -0.99838   0.00001   0.05367  -0.01717   0.03650  -0.96187
   D27        2.73809  -0.00001  -0.00013   0.00001  -0.00012   2.73796
   D28       -1.39291  -0.00000  -0.00003  -0.00003  -0.00006  -1.39297
   D29        0.68474   0.00000  -0.00000  -0.00001  -0.00001   0.68473
   D30       -3.11690   0.00000  -0.00013   0.00001  -0.00013  -3.11703
   D31        1.08656  -0.00000  -0.00013   0.00001  -0.00013   1.08643
   D32       -1.03728  -0.00000  -0.00013  -0.00000  -0.00013  -1.03741
   D33        0.97539  -0.00000  -0.00066   0.00019  -0.00047   0.97492
   D34        3.08070  -0.00000  -0.00061   0.00028  -0.00033   3.08037
   D35       -1.17056  -0.00001  -0.00068   0.00021  -0.00047  -1.17103
   D36       -2.99458  -0.00001  -0.00113  -0.00084  -0.00197  -2.99655
   D37        1.21064  -0.00001  -0.00107  -0.00080  -0.00187   1.20877
   D38       -0.91938  -0.00001  -0.00109  -0.00082  -0.00191  -0.92129
   D39       -0.64997   0.00000   0.00098  -0.00056   0.00042  -0.64955
   D40       -2.64553   0.00000   0.00098  -0.00056   0.00042  -2.64511
   D41        1.49999  -0.00000   0.00104  -0.00056   0.00048   1.50048
   D42        2.78903  -0.00000   0.00181  -0.00081   0.00100   2.79003
   D43        0.79347  -0.00000   0.00180  -0.00080   0.00100   0.79447
   D44       -1.34420  -0.00000   0.00187  -0.00080   0.00106  -1.34314
   D45       -0.35009  -0.00001  -0.00060   0.00022  -0.00038  -0.35046
   D46        1.71667  -0.00001   0.00031  -0.00001   0.00030   1.71697
   D47       -2.38095   0.00000   0.00030   0.00001   0.00031  -2.38064
   D48        2.48746  -0.00001  -0.00139   0.00047  -0.00092   2.48654
   D49       -1.72896  -0.00001  -0.00047   0.00023  -0.00024  -1.72920
   D50        0.45660   0.00001  -0.00048   0.00025  -0.00023   0.45637
   D51        1.24180  -0.00000   0.00085  -0.00029   0.00057   1.24236
   D52       -2.87297  -0.00000   0.00071  -0.00026   0.00045  -2.87252
   D53       -0.68667   0.00000   0.00071  -0.00005   0.00066  -0.68601
   D54       -1.60527  -0.00000   0.00165  -0.00052   0.00113  -1.60414
   D55        0.56315   0.00000   0.00150  -0.00049   0.00101   0.56416
   D56        2.74945   0.00001   0.00150  -0.00028   0.00122   2.75067
   D57       -0.57730   0.00000  -0.00039   0.00011  -0.00029  -0.57759
   D58       -2.58122  -0.00001  -0.00037   0.00010  -0.00027  -2.58149
   D59        1.49461   0.00000  -0.00054   0.00022  -0.00033   1.49428
   D60        1.43551   0.00000  -0.00016  -0.00001  -0.00016   1.43535
   D61       -0.56841  -0.00001  -0.00013  -0.00001  -0.00015  -0.56855
   D62       -2.77576   0.00000  -0.00031   0.00010  -0.00021  -2.77597
   D63       -2.61691   0.00001  -0.00050   0.00024  -0.00025  -2.61716
   D64        1.66236  -0.00001  -0.00047   0.00024  -0.00024   1.66212
   D65       -0.54500   0.00000  -0.00065   0.00035  -0.00029  -0.54529
   D66        0.70724   0.00001  -0.00000  -0.00014  -0.00014   0.70711
   D67       -1.44688   0.00000  -0.00005  -0.00011  -0.00016  -1.44704
   D68        2.73941   0.00000  -0.00004  -0.00015  -0.00018   2.73922
   D69       -1.30878   0.00000  -0.00017  -0.00008  -0.00024  -1.30903
   D70        2.82028  -0.00000  -0.00022  -0.00005  -0.00027   2.82001
   D71        0.72338  -0.00000  -0.00020  -0.00009  -0.00029   0.72309
   D72        2.74003  -0.00000   0.00011  -0.00030  -0.00020   2.73984
   D73        0.58591  -0.00001   0.00005  -0.00028  -0.00022   0.58569
   D74       -1.51099  -0.00001   0.00007  -0.00032  -0.00024  -1.51123
   D75        2.86119  -0.00001  -0.00105   0.00019  -0.00085   2.86033
   D76        0.82387  -0.00000  -0.00130   0.00021  -0.00109   0.82279
   D77       -1.44492  -0.00000  -0.00103   0.00021  -0.00082  -1.44574
   D78       -1.40626  -0.00000  -0.00131   0.00030  -0.00101  -1.40728
   D79        2.83961   0.00000  -0.00156   0.00031  -0.00125   2.83836
   D80        0.57082   0.00000  -0.00129   0.00031  -0.00098   0.56984
   D81        0.73511   0.00000  -0.00124   0.00026  -0.00098   0.73414
   D82       -1.30220   0.00000  -0.00149   0.00028  -0.00121  -1.30341
   D83        2.71219   0.00000  -0.00122   0.00027  -0.00095   2.71125
   D84        3.02948   0.00002  -0.00046   0.00014  -0.00032   3.02916
   D85        0.84918   0.00001  -0.00054   0.00024  -0.00030   0.84888
   D86       -1.31814   0.00001  -0.00046  -0.00005  -0.00051  -1.31865
   D87        0.92811   0.00000  -0.00028   0.00004  -0.00025   0.92787
   D88       -1.25219  -0.00000  -0.00036   0.00014  -0.00022  -1.25242
   D89        2.86368  -0.00001  -0.00027  -0.00016  -0.00043   2.86324
   D90       -1.19079  -0.00001  -0.00034   0.00000  -0.00034  -1.19112
   D91        2.91209  -0.00001  -0.00042   0.00010  -0.00031   2.91178
   D92        0.74478  -0.00002  -0.00033  -0.00019  -0.00052   0.74425
   D93        2.90984  -0.00000  -0.00009   0.00006  -0.00003   2.90981
   D94       -1.26790   0.00000  -0.00150   0.00030  -0.00120  -1.26910
   D95        0.81653  -0.00000  -0.00074   0.00019  -0.00056   0.81598
   D96       -1.25802  -0.00000  -0.00046   0.00013  -0.00033  -1.25836
   D97        0.84742  -0.00000  -0.00187   0.00037  -0.00150   0.84592
   D98        2.93185  -0.00001  -0.00112   0.00026  -0.00086   2.93099
   D99        0.84580   0.00001  -0.00025   0.00017  -0.00009   0.84571
   D100       2.95124   0.00001  -0.00166   0.00041  -0.00125   2.94999
   D101      -1.24751   0.00001  -0.00091   0.00030  -0.00061  -1.24812
   D102       1.17898  -0.00002  -0.00050  -0.00002  -0.00052   1.17846
   D103      -2.91441  -0.00001  -0.00029  -0.00004  -0.00032  -2.91474
   D104      -0.85473  -0.00001  -0.00036  -0.00007  -0.00043  -0.85516
   D105      -0.95974   0.00000  -0.00036   0.00003  -0.00032  -0.96006
   D106       1.23005   0.00001  -0.00015   0.00002  -0.00013   1.22993
   D107      -2.99344   0.00001  -0.00023  -0.00001  -0.00023  -2.99368
   D108      -2.97774  -0.00001  -0.00041  -0.00003  -0.00044  -2.97817
   D109      -0.78794   0.00000  -0.00020  -0.00004  -0.00024  -0.78818
   D110       1.27174   0.00000  -0.00028  -0.00007  -0.00034   1.27140
   D111      -1.02626   0.00000   0.00005  -0.00027  -0.00022  -1.02648
   D112      -3.10818   0.00000   0.00001  -0.00027  -0.00026  -3.10844
   D113       1.07756   0.00000   0.00000  -0.00026  -0.00026   1.07730
   D114       1.11730  -0.00000   0.00004  -0.00022  -0.00019   1.11712
   D115      -0.96461  -0.00000   0.00000  -0.00023  -0.00023  -0.96484
   D116      -3.06206  -0.00000  -0.00001  -0.00022  -0.00022  -3.06228
   D117      -3.13648   0.00000   0.00011  -0.00023  -0.00011  -3.13660
   D118       1.06479   0.00000   0.00008  -0.00023  -0.00016   1.06463
   D119      -1.03266   0.00000   0.00007  -0.00022  -0.00015  -1.03281
   D120       3.06849  -0.00000  -0.00015  -0.00028  -0.00042   3.06807
   D121      -1.13168   0.00000  -0.00007  -0.00024  -0.00030  -1.13198
   D122       0.99737  -0.00000  -0.00028  -0.00023  -0.00050   0.99686
   D123      -1.11010  -0.00000  -0.00015  -0.00019  -0.00035  -1.11045
   D124       0.97291   0.00000  -0.00007  -0.00015  -0.00023   0.97268
   D125       3.10196  -0.00000  -0.00028  -0.00014  -0.00043   3.10153
   D126       0.85844  -0.00000  -0.00019  -0.00014  -0.00034   0.85810
   D127       2.94145   0.00000  -0.00011  -0.00010  -0.00022   2.94123
   D128      -1.21269  -0.00000  -0.00032  -0.00010  -0.00042  -1.21311
   D129      -0.89726  -0.00000  -0.00024   0.00025   0.00002  -0.89725
   D130      -3.06741   0.00000  -0.00029   0.00027  -0.00002  -3.06743
   D131       1.20112   0.00000  -0.00016   0.00022   0.00005   1.20117
   D132      -3.05084  -0.00000  -0.00024   0.00024  -0.00000  -3.05084
   D133       1.06219   0.00000  -0.00030   0.00026  -0.00003   1.06216
   D134      -0.95246  -0.00000  -0.00017   0.00020   0.00003  -0.95243
   D135       1.25114  -0.00000  -0.00027   0.00015  -0.00012   1.25102
   D136      -0.91901   0.00000  -0.00032   0.00017  -0.00015  -0.91916
   D137      -2.93367  -0.00000  -0.00020   0.00011  -0.00008  -2.93375
   D138       1.56927  -0.00000   0.00022   0.00003   0.00025   1.56952
   D139      -0.52151   0.00001   0.00014   0.00004   0.00018  -0.52132
   D140      -2.66183   0.00000   0.00083  -0.00006   0.00077  -2.66107
   D141      -1.51028  -0.00001   0.00014  -0.00010   0.00003  -1.51025
   D142       2.68213  -0.00000   0.00006  -0.00010  -0.00004   2.68210
   D143       0.54181  -0.00001   0.00074  -0.00020   0.00055   0.54235
   D144       1.17322   0.00000   0.00014   0.00003   0.00017   1.17339
   D145      -0.95516   0.00000   0.00011   0.00001   0.00011  -0.95504
   D146      -3.02361  -0.00000   0.00009   0.00000   0.00009  -3.02352
   D147      -3.05184   0.00000   0.00013   0.00006   0.00019  -3.05165
   D148       1.10297   0.00000   0.00010   0.00003   0.00013   1.10310
   D149      -0.96548  -0.00000   0.00008   0.00003   0.00011  -0.96537
   D150      -0.95475   0.00001   0.00011   0.00004   0.00015  -0.95460
   D151      -3.08312   0.00000   0.00007   0.00002   0.00009  -3.08303
   D152       1.13161   0.00000   0.00006   0.00001   0.00007   1.13168
   D153       0.83433  -0.00001   0.00031  -0.00005   0.00026   0.83458
   D154      -1.32316   0.00000   0.00035  -0.00009   0.00026  -1.32290
   D155       2.91256   0.00000   0.00043  -0.00003   0.00040   2.91296
   D156      -1.19880  -0.00001   0.00029  -0.00002   0.00026  -1.19853
   D157       2.92690   0.00000   0.00033  -0.00006   0.00027   2.92717
   D158       0.87943   0.00001   0.00041  -0.00000   0.00041   0.87984
   D159       2.97849  -0.00001   0.00032  -0.00006   0.00026   2.97875
   D160       0.82101  -0.00000   0.00036  -0.00010   0.00026   0.82127
   D161      -1.22646  -0.00000   0.00044  -0.00004   0.00041  -1.22606
   D162      -0.84113  -0.00000  -0.00096   0.00028  -0.00069  -0.84182
   D163       1.13395   0.00001  -0.00079   0.00026  -0.00053   1.13341
   D164      -2.92521   0.00000  -0.00077   0.00018  -0.00060  -2.92581
   D165      -2.92273  -0.00000  -0.00163   0.00044  -0.00119  -2.92392
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   D167       1.27638  -0.00000  -0.00144   0.00034  -0.00110   1.27528
   D168       1.21554  -0.00000  -0.00107   0.00033  -0.00074   1.21480
   D169      -3.09257   0.00000  -0.00089   0.00031  -0.00058  -3.09315
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   D171       1.24147  -0.00004  -0.00272   0.00053  -0.00218   1.23928
   D172      -0.77520  -0.00000  -0.00250   0.00046  -0.00204  -0.77725
   D173      -2.84223  -0.00001  -0.00167   0.00029  -0.00138  -2.84361
   D174      -2.99535  -0.00004  -0.00313   0.00062  -0.00251  -2.99785
   D175       1.27117  -0.00000  -0.00291   0.00054  -0.00237   1.26880
   D176      -0.79586  -0.00001  -0.00208   0.00037  -0.00171  -0.79757
   D177      -0.81457  -0.00005  -0.00328   0.00066  -0.00262  -0.81719
   D178      -2.83124  -0.00001  -0.00306   0.00059  -0.00248  -2.83372
   D179       1.38492  -0.00002  -0.00223   0.00042  -0.00182   1.38310
   D180       1.60601   0.00001   0.00094  -0.00024   0.00070   1.60671
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   D185      -2.55011  -0.00001   0.00061  -0.00026   0.00034  -2.54977
   D186      -2.62752   0.00002   0.00091  -0.00019   0.00072  -2.62681
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   D189      -0.38707  -0.00000  -0.00055   0.00000  -0.00055  -0.38762
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   D191      -2.50899  -0.00001  -0.00046  -0.00002  -0.00048  -2.50947
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   D199       0.90886  -0.00001   0.00051  -0.00009   0.00042   0.90928
   D200      -1.24424  -0.00001   0.00059  -0.00010   0.00050  -1.24375
   D201      -1.30885  -0.00001   0.00067  -0.00018   0.00048  -1.30837
   D202       2.89516  -0.00000   0.00057  -0.00010   0.00046   2.89562
   D203       0.74206   0.00000   0.00065  -0.00011   0.00054   0.74260
   D204       0.62755   0.00001   0.00077  -0.00010   0.00067   0.62822
   D205      -1.45162   0.00001   0.00067  -0.00002   0.00065  -1.45097
   D206       2.67846   0.00002   0.00075  -0.00003   0.00073   2.67919
   D207      -0.96196   0.00000  -0.00018  -0.00000  -0.00018  -0.96214
   D208       1.18763   0.00000  -0.00011   0.00004  -0.00008   1.18755
   D209      -3.07607   0.00000  -0.00007  -0.00000  -0.00007  -3.07614
   D210       1.09188  -0.00000  -0.00056   0.00012  -0.00044   1.09144
   D211      -3.04171  -0.00000  -0.00050   0.00016  -0.00034  -3.04206
   D212      -1.02223  -0.00000  -0.00045   0.00012  -0.00033  -1.02256
   D213      -3.02980   0.00001  -0.00075   0.00017  -0.00057  -3.03037
   D214      -0.88020   0.00001  -0.00069   0.00021  -0.00047  -0.88068
   D215       1.13928   0.00001  -0.00064   0.00017  -0.00047   1.13882
   D216       1.03502  -0.00000   0.00034  -0.00011   0.00023   1.03524
   D217      -1.08775   0.00001   0.00097  -0.00017   0.00080  -1.08695
   D218      -3.14155   0.00000   0.00106  -0.00021   0.00085  -3.14070
   D219      -1.00970  -0.00000   0.00052  -0.00017   0.00035  -1.00935
   D220      -3.13247   0.00001   0.00115  -0.00022   0.00092  -3.13154
   D221       1.09692   0.00000   0.00124  -0.00027   0.00097   1.09789
   D222      -3.13343  -0.00001   0.00017  -0.00016   0.00001  -3.13342
   D223       1.02699   0.00001   0.00079  -0.00021   0.00058   1.02757
   D224      -1.02681  -0.00000   0.00089  -0.00026   0.00063  -1.02618
   D225      -1.11997   0.00000   0.00124  -0.00014   0.00110  -1.11887
   D226       1.04017  -0.00000   0.00197  -0.00029   0.00168   1.04185
   D227       3.08440  -0.00001   0.00155  -0.00033   0.00122   3.08562
   D228       0.91697   0.00001   0.00157  -0.00021   0.00135   0.91832
   D229       3.07711   0.00000   0.00229  -0.00036   0.00193   3.07904
   D230      -1.16185  -0.00001   0.00187  -0.00040   0.00147  -1.16038
   D231       3.06777   0.00001   0.00187  -0.00025   0.00161   3.06939
   D232      -1.05527   0.00000   0.00259  -0.00040   0.00219  -1.05308
   D233       0.98896  -0.00001   0.00217  -0.00044   0.00173   0.99069
   D234       2.33955  -0.00002   0.00573  -0.00148   0.00426   2.34381
   D235      -1.83597  -0.00002   0.00522  -0.00146   0.00377  -1.83221
   D236       0.23029  -0.00002   0.00503  -0.00140   0.00362   0.23391
   D237       0.10496   0.00001   0.00311  -0.00067   0.00244   0.10740
   D238       2.21262   0.00000   0.00260  -0.00065   0.00195   2.21457
   D239      -2.00430   0.00001   0.00240  -0.00059   0.00181  -2.00250
   D240      -1.89026   0.00001   0.00427  -0.00093   0.00334  -1.88692
   D241       0.21740  -0.00000   0.00376  -0.00091   0.00285   0.22025
   D242       2.28366   0.00000   0.00357  -0.00086   0.00271   2.28637
   D243      -0.45531   0.00000   0.00064   0.00008   0.00071  -0.45460
   D244      -2.52926   0.00000   0.00059   0.00003   0.00062  -2.52864
   D245       1.62381   0.00000   0.00058   0.00006   0.00064   1.62445
   D246      -2.59560   0.00001   0.00076   0.00008   0.00084  -2.59476
   D247       1.61364   0.00001   0.00071   0.00003   0.00075   1.61439
   D248      -0.51648   0.00001   0.00071   0.00006   0.00077  -0.51571
   D249       1.62468  -0.00001   0.00059   0.00007   0.00066   1.62533
   D250      -0.44927  -0.00001   0.00054   0.00002   0.00056  -0.44871
   D251      -2.57939  -0.00000   0.00054   0.00004   0.00058  -2.57881
   D252      -1.75778   0.00001   0.00036   0.00016   0.00051  -1.75727
   D253       0.33016   0.00000   0.00040   0.00012   0.00052   0.33069
   D254       2.44647  -0.00000   0.00032   0.00016   0.00047   2.44695
   D255       2.55871   0.00000   0.00024   0.00012   0.00036   2.55908
   D256      -1.63653  -0.00000   0.00029   0.00009   0.00038  -1.63615
   D257       0.47978  -0.00000   0.00020   0.00013   0.00032   0.48011
   D258       0.39618   0.00000   0.00018   0.00016   0.00034   0.39652
   D259       2.48412  -0.00000   0.00023   0.00012   0.00035   2.48447
   D260      -1.68276  -0.00000   0.00014   0.00016   0.00030  -1.68245
         Item               Value     Threshold  Converged?
 Maximum Force            0.000152     0.000450     YES
 RMS     Force            0.000015     0.000300     YES
 Maximum Displacement     0.083348     0.001800     NO 
 RMS     Displacement     0.006716     0.001200     NO 
 Predicted change in Energy=-7.990074D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C25H39NO9
 Framework group  C1[X(C25H39NO9)]
 Deg. of freedom   216
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -0.334401   -2.497827    1.484394
      2          1           0       -0.974323   -3.086924    1.043753
      3          8           0        5.276615   -1.109847   -0.814316
      4          1           0        5.375966   -0.914235    0.135273
      5          8           0        2.179412    0.659247    1.609939
      6          8           0        0.784679    3.387816   -0.183629
      7          8           0       -1.766397   -2.588731   -0.720044
      8          1           0       -0.993147   -2.765646   -1.287183
      9          8           0        0.873408   -2.524746   -1.209945
     10          8           0       -4.646342    0.311839    1.200037
     11          8           0       -3.872979   -0.504603   -1.896952
     12          8           0        4.188587   -0.212076    1.560440
     13          7           0       -0.065092   -0.186969    1.519066
     14          6           0       -2.805869   -1.053578    0.699750
     15          1           0       -3.617430   -1.577238    0.181002
     16          1           0       -2.690214   -1.531102    1.683288
     17          6           0        0.783936    1.007800   -0.417761
     18          6           0       -0.432260   -0.230019    2.930138
     19          1           0       -1.342520   -0.834067    3.034366
     20          1           0       -0.706010    0.800695    3.219039
     21          6           0       -2.809418    0.361026   -1.649094
     22          1           0       -2.676333    1.021325   -2.533356
     23          6           0        3.183586    0.095951    0.953686
     24          6           0        2.959935    2.455315   -0.670119
     25          1           0        3.195023    2.616637    0.394546
     26          1           0        3.327027    3.342594   -1.211887
     27          6           0       -0.244377   -1.359252    0.668114
     28          6           0       -1.560965   -1.285382   -0.171255
     29          6           0       -0.650937    1.049526   -1.018341
     30          1           0       -0.489676    1.455793   -2.029588
     31          6           0        0.781763    0.850332    1.102849
     32          1           0        0.513760    1.782993    1.612869
     33          6           0        3.060519   -0.068788   -0.560592
     34          6           0        1.027076   -1.525323   -0.219222
     35          1           0        1.768735   -1.881621    0.516262
     36          6           0       -1.687266    1.983416   -0.325950
     37          1           0       -1.425596    2.213697    0.715197
     38          1           0       -1.739786    2.947393   -0.852666
     39          6           0        3.638032    1.206754   -1.202502
     40          1           0        4.722864    1.237922   -1.025305
     41          1           0        3.491320    1.126852   -2.295472
     42          6           0       -3.027309    1.236827   -0.411349
     43          1           0       -3.874905    1.924312   -0.551955
     44          6           0        1.564169   -0.236253   -0.899849
     45          1           0        1.454221   -0.357641   -1.989521
     46          6           0       -3.278714    0.387461    0.859681
     47          1           0       -2.742226    0.867511    1.701377
     48          6           0        3.903255   -1.276403   -1.027125
     49          1           0        3.550972   -2.198755   -0.530837
     50          1           0        3.749229   -1.405480   -2.111792
     51          6           0        1.451648    2.347418   -0.854452
     52          1           0        1.259403    2.428580   -1.943411
     53          6           0       -1.431075   -0.255370   -1.309744
     54          1           0       -0.980166   -0.768636   -2.172993
     55          6           0       -3.743128   -1.266063   -3.064338
     56          1           0       -4.699489   -1.787687   -3.224816
     57          1           0       -2.939353   -2.019981   -2.972855
     58          1           0       -3.535918   -0.623359   -3.944877
     59          6           0        1.274791   -3.836098   -0.870178
     60          1           0        1.193318   -4.437543   -1.787722
     61          1           0        0.638778   -4.277967   -0.085318
     62          1           0        2.323822   -3.853638   -0.524580
     63          6           0       -5.141407    1.432438    1.870657
     64          1           0       -6.201291    1.239787    2.099957
     65          1           0       -5.080614    2.356663    1.260663
     66          1           0       -4.597492    1.612151    2.821371
     67          6           0        0.712850    4.603977   -0.870763
     68          1           0        0.189463    4.488184   -1.841660
     69          1           0        1.712295    5.041598   -1.060070
     70          1           0        0.139902    5.301916   -0.241259
     71          6           0        0.636876   -0.764730    3.882423
     72          1           0        0.920366   -1.790873    3.599234
     73          1           0        0.240411   -0.784101    4.912956
     74          1           0        1.540339   -0.135800    3.867141
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.1879286           0.1082397           0.0972817
 Standard basis: def2SVPP (5D, 7F)
 There are   603 symmetry adapted cartesian basis functions of A   symmetry.
 There are   568 symmetry adapted basis functions of A   symmetry.
   568 basis functions,  1031 primitive gaussians,   603 cartesian basis functions
   134 alpha electrons      134 beta electrons
       nuclear repulsion energy      4768.5602409182 Hartrees.
 NAtoms=   74 NActive=   74 NUniq=   74 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Nuclear repulsion after empirical dispersion term =     4768.4633577951 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : C-PCM.
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : On-the-fly selection.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   74.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Chloroform, Eps=   4.711300 Eps(inf)=   2.090627
 ------------------------------------------------------------------------------
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   41616 NPrTT=  166748 LenC2=   38213 LenP2D=  100307.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   568 RedAO= T EigKep=  3.07D-04  NBF=   568
 NBsUse=   568 1.00D-06 EigRej= -1.00D+00 NBFU=   568
 Initial guess from the checkpoint file:  "checkpoint.chk"
 B after Tr=     0.000000   -0.000000   -0.000000
         Rot=    1.000000   -0.000512    0.000089   -0.000048 Ang=  -0.06 deg.
 ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor= 4639 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor= 4639 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Inv3:  Mode=1 IEnd=    42548268.
 Iteration    1 A*A^-1 deviation from unit magnitude is 9.44D-15 for   3765.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.55D-15 for   3750    933.
 Iteration    1 A^-1*A deviation from unit magnitude is 9.55D-15 for   3758.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.00D-15 for   3607   1899.
 Error on total polarization charges =  0.00896
 SCF Done:  E(RwB97XD) =  -1706.07877242     A.U. after    8 cycles
            NFock=  8  Conv=0.67D-08     -V/T= 2.0094
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   41616 NPrTT=  166748 LenC2=   38213 LenP2D=  100307.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8           0.000000718    0.000016277   -0.000001296
      2        1           0.000012252   -0.000000569    0.000010083
      3        8           0.000009285    0.000009022   -0.000008826
      4        1           0.000010175   -0.000005096   -0.000012814
      5        8          -0.000021912   -0.000009201    0.000000318
      6        8          -0.000012614    0.000000909    0.000000507
      7        8           0.000002363   -0.000007444    0.000007555
      8        1           0.000002106    0.000015928    0.000008095
      9        8          -0.000008673   -0.000084731   -0.000026991
     10        8          -0.000004508   -0.000000018   -0.000007279
     11        8           0.000004734    0.000007406    0.000009649
     12        8           0.000003354    0.000006533    0.000005373
     13        7           0.000007761    0.000022169   -0.000018142
     14        6           0.000001392   -0.000004863   -0.000009640
     15        1           0.000003933    0.000001284   -0.000006697
     16        1          -0.000002247    0.000001772   -0.000002506
     17        6           0.000006153    0.000006954   -0.000001805
     18        6           0.000007101   -0.000013220    0.000016837
     19        1          -0.000004711    0.000000722   -0.000007563
     20        1           0.000000839    0.000009418    0.000006446
     21        6          -0.000001463   -0.000000514    0.000003517
     22        1           0.000003350   -0.000001685    0.000003845
     23        6           0.000000391   -0.000005466    0.000011927
     24        6          -0.000001063    0.000007817    0.000002795
     25        1          -0.000004307    0.000005295    0.000003083
     26        1          -0.000001971   -0.000002660    0.000002383
     27        6           0.000013006   -0.000024805    0.000008276
     28        6          -0.000010396    0.000000933    0.000005483
     29        6           0.000000171    0.000010388   -0.000001076
     30        1           0.000005213    0.000002906   -0.000000555
     31        6          -0.000025462   -0.000003078    0.000004212
     32        1           0.000012156    0.000006258   -0.000008327
     33        6          -0.000007969   -0.000003829    0.000004663
     34        6          -0.000019951    0.000033222   -0.000018274
     35        1          -0.000004760    0.000004282   -0.000008429
     36        6           0.000007461   -0.000007370   -0.000004043
     37        1           0.000002834    0.000002226   -0.000001351
     38        1           0.000003306   -0.000000324    0.000000954
     39        6          -0.000003623    0.000005080   -0.000008069
     40        1          -0.000004157   -0.000000395    0.000003974
     41        1           0.000001451   -0.000002217    0.000000725
     42        6           0.000001795    0.000002134   -0.000004764
     43        1           0.000000960   -0.000000169    0.000001228
     44        6          -0.000012259    0.000009092   -0.000008073
     45        1           0.000005721   -0.000004815   -0.000000234
     46        6          -0.000004760   -0.000005807    0.000003635
     47        1           0.000001479    0.000000880   -0.000002480
     48        6          -0.000001439   -0.000016807    0.000013313
     49        1          -0.000013875   -0.000018940    0.000016598
     50        1          -0.000003091   -0.000006024   -0.000001911
     51        6          -0.000009256   -0.000000691   -0.000004262
     52        1           0.000002923    0.000000428    0.000006093
     53        6          -0.000001853   -0.000000006   -0.000001725
     54        1          -0.000000249   -0.000002697   -0.000002273
     55        6          -0.000000919   -0.000000192   -0.000005659
     56        1           0.000005218   -0.000002097   -0.000002041
     57        1           0.000001272   -0.000004043    0.000000300
     58        1           0.000003245   -0.000007881    0.000003595
     59        6           0.000027565    0.000054348   -0.000009711
     60        1           0.000018231   -0.000028783    0.000012467
     61        1          -0.000020978    0.000002335    0.000027469
     62        1           0.000019479    0.000007956   -0.000008814
     63        6           0.000002838    0.000005055   -0.000001883
     64        1           0.000003515    0.000003613    0.000000475
     65        1           0.000001868   -0.000005158    0.000002156
     66        1          -0.000005009    0.000002664    0.000004340
     67        6           0.000002749    0.000000531    0.000006485
     68        1           0.000000857    0.000001395   -0.000001248
     69        1          -0.000005529   -0.000002660    0.000003509
     70        1           0.000000925    0.000001739    0.000006162
     71        6           0.000004067    0.000008573   -0.000003798
     72        1          -0.000004630   -0.000000996   -0.000008768
     73        1          -0.000001211    0.000005820   -0.000004743
     74        1          -0.000001369    0.000001889   -0.000002455
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000084731 RMS     0.000010977

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000049050 RMS     0.000008613
 Search for a local minimum.
 Step number  32 out of a maximum of  444
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    7    8    9   10   11
                                                     12   13   14   15   16
                                                     17   18   19   20   21
                                                     22   23   24   25   26
                                                     27   28   29   30   31
                                                     32
 DE=  3.72D-08 DEPred=-7.99D-07 R=-4.65D-02
 Trust test=-4.65D-02 RLast= 6.60D-02 DXMaxT set to 1.17D-01
 ITU= -1  1 -1  0  1 -1  0  0  1  0  0 -1  0  0  0  0  1  1  1  1
 ITU=  0  1  0  1  1  0  1  1  0  0  1  0
     Eigenvalues ---    0.00000   0.00143   0.00366   0.00440   0.00550
     Eigenvalues ---    0.00599   0.00654   0.00686   0.00755   0.00910
     Eigenvalues ---    0.01022   0.01138   0.01254   0.01284   0.01362
     Eigenvalues ---    0.01398   0.01415   0.01418   0.01516   0.01539
     Eigenvalues ---    0.01687   0.01846   0.01981   0.02192   0.02375
     Eigenvalues ---    0.02451   0.02514   0.02722   0.03088   0.03134
     Eigenvalues ---    0.03252   0.03361   0.03769   0.03809   0.04040
     Eigenvalues ---    0.04076   0.04130   0.04197   0.04381   0.04449
     Eigenvalues ---    0.04541   0.04634   0.04709   0.04773   0.04816
     Eigenvalues ---    0.04865   0.04993   0.05008   0.05147   0.05211
     Eigenvalues ---    0.05324   0.05389   0.05405   0.05454   0.05562
     Eigenvalues ---    0.05590   0.05613   0.05719   0.05813   0.05854
     Eigenvalues ---    0.05897   0.05933   0.06166   0.06524   0.06626
     Eigenvalues ---    0.06923   0.07076   0.07122   0.07199   0.07325
     Eigenvalues ---    0.07480   0.07793   0.07883   0.07948   0.08099
     Eigenvalues ---    0.08176   0.08302   0.08470   0.08908   0.09003
     Eigenvalues ---    0.09200   0.09853   0.09933   0.09983   0.10006
     Eigenvalues ---    0.10065   0.10222   0.10329   0.10411   0.10444
     Eigenvalues ---    0.10484   0.10496   0.10618   0.10744   0.10947
     Eigenvalues ---    0.11213   0.11656   0.11813   0.12150   0.12699
     Eigenvalues ---    0.13178   0.13317   0.14298   0.14558   0.14895
     Eigenvalues ---    0.15067   0.15767   0.15866   0.15925   0.15973
     Eigenvalues ---    0.15993   0.16000   0.16001   0.16002   0.16011
     Eigenvalues ---    0.16021   0.16036   0.16104   0.16283   0.16312
     Eigenvalues ---    0.16429   0.16611   0.17094   0.17460   0.18062
     Eigenvalues ---    0.18423   0.18955   0.19318   0.20456   0.21552
     Eigenvalues ---    0.22437   0.23218   0.23291   0.23977   0.24326
     Eigenvalues ---    0.24553   0.24916   0.25101   0.25253   0.25701
     Eigenvalues ---    0.25826   0.25951   0.26107   0.26253   0.26514
     Eigenvalues ---    0.27057   0.27417   0.27738   0.28009   0.28239
     Eigenvalues ---    0.28477   0.28828   0.29209   0.29597   0.29941
     Eigenvalues ---    0.30186   0.30921   0.32491   0.32893   0.33458
     Eigenvalues ---    0.35623   0.36963   0.38034   0.38922   0.39616
     Eigenvalues ---    0.40020   0.40681   0.41141   0.41722   0.42305
     Eigenvalues ---    0.42478   0.42559   0.42778   0.44047   0.45114
     Eigenvalues ---    0.47973   0.51215   0.51296   0.51378   0.51384
     Eigenvalues ---    0.51390   0.51422   0.51433   0.51508   0.51730
     Eigenvalues ---    0.53158   0.53313   0.53351   0.53367   0.53385
     Eigenvalues ---    0.53401   0.53408   0.53425   0.53449   0.53518
     Eigenvalues ---    0.53669   0.54104   0.54330   0.55148   0.55263
     Eigenvalues ---    0.55417   0.55432   0.55453   0.55468   0.55488
     Eigenvalues ---    0.55501   0.55507   0.55572   0.55654   0.55757
     Eigenvalues ---    0.55902   0.56853   0.73520   0.97135   1.00686
     Eigenvalues ---    1.01017
 Eigenvalue     1 is   1.42D-06 Eigenvector:
                          D26       D25       D24       D22       D21
   1                   -0.56006  -0.55033  -0.54643  -0.13592  -0.13486
                          D23      D234      D235      D236       D18
   1                   -0.12282  -0.04856  -0.04836  -0.04645   0.03937
 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:    32   31   30   29   28   27   26   25   24   23
 RFO step:  Lambda=-2.26240370D-06.
 DIIS inversion failure, remove point  10.
 DIIS inversion failure, remove point   9.
 DIIS inversion failure, remove point   8.
 DIIS inversion failure, remove point   7.
 RFO-DIIS uses    6 points instead of   10
 DidBck=F Rises=F RFO-DIIS coefs:    1.32379    0.52691   -0.00688    0.29527   -2.00000
                  RFO-DIIS coefs:    0.86091    0.00000    0.00000    0.00000    0.00000
 Iteration  1 RMS(Cart)=  0.01368344 RMS(Int)=  0.00055507
 Iteration  2 RMS(Cart)=  0.00058560 RMS(Int)=  0.00000065
 Iteration  3 RMS(Cart)=  0.00000086 RMS(Int)=  0.00000029
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.84256  -0.00001   0.00026   0.00004   0.00030   1.84286
    R2        2.65288   0.00001   0.00008   0.00010   0.00018   2.65306
    R3        1.84174  -0.00001   0.00004  -0.00001   0.00002   1.84176
    R4        2.64504  -0.00003  -0.00015   0.00008  -0.00006   2.64498
    R5        2.50439  -0.00000  -0.00018   0.00000  -0.00018   2.50421
    R6        2.83275   0.00002   0.00000  -0.00012  -0.00012   2.83263
    R7        2.65725  -0.00000   0.00003   0.00005   0.00007   2.65733
    R8        2.64316   0.00001   0.00003  -0.00001   0.00002   2.64318
    R9        1.84271  -0.00002   0.00034   0.00004   0.00037   1.84308
   R10        2.70045  -0.00001  -0.00014   0.00005  -0.00009   2.70036
   R11        2.67514   0.00000   0.00084   0.00019   0.00103   2.67617
   R12        2.66993  -0.00002   0.00052   0.00014   0.00066   2.67059
   R13        2.66710   0.00000   0.00005   0.00000   0.00005   2.66716
   R14        2.63924   0.00001   0.00001   0.00001   0.00001   2.63925
   R15        2.63338   0.00000  -0.00000   0.00002   0.00001   2.63339
   R16        2.64526   0.00001   0.00005   0.00000   0.00005   2.64532
   R17        2.29355  -0.00000  -0.00001   0.00001   0.00000   2.29355
   R18        2.75653   0.00001   0.00008  -0.00002   0.00006   2.75659
   R19        2.75829  -0.00001  -0.00021  -0.00001  -0.00022   2.75808
   R20        2.64993   0.00002  -0.00011  -0.00002  -0.00013   2.64980
   R21        2.07177   0.00001   0.00005  -0.00003   0.00003   2.07180
   R22        2.07763   0.00000  -0.00005   0.00001  -0.00004   2.07758
   R23        2.90439  -0.00000  -0.00008   0.00009   0.00001   2.90440
   R24        2.88191  -0.00001  -0.00007  -0.00004  -0.00010   2.88181
   R25        2.94051   0.00003   0.00023  -0.00008   0.00015   2.94066
   R26        2.88891   0.00001   0.00006  -0.00003   0.00003   2.88894
   R27        2.92074   0.00001   0.00027   0.00003   0.00030   2.92104
   R28        2.94647   0.00001   0.00024  -0.00003   0.00021   2.94668
   R29        2.07381   0.00000   0.00001  -0.00002  -0.00001   2.07380
   R30        2.08793   0.00001   0.00000  -0.00002  -0.00002   2.08792
   R31        2.88814  -0.00000   0.00002   0.00002   0.00005   2.88819
   R32        2.10059   0.00000   0.00005  -0.00002   0.00003   2.10063
   R33        2.89475  -0.00001  -0.00001  -0.00001  -0.00002   2.89473
   R34        2.92446   0.00001   0.00009  -0.00005   0.00004   2.92450
   R35        2.88783   0.00001  -0.00013  -0.00007  -0.00020   2.88763
   R36        2.08282   0.00000   0.00001  -0.00002  -0.00001   2.08281
   R37        2.08345   0.00000   0.00003  -0.00002   0.00001   2.08346
   R38        2.86725  -0.00001  -0.00020   0.00000  -0.00019   2.86706
   R39        2.87869  -0.00001  -0.00007  -0.00005  -0.00011   2.87857
   R40        2.95390  -0.00001   0.00041   0.00009   0.00051   2.95441
   R41        2.94672   0.00002   0.00093   0.00007   0.00100   2.94772
   R42        2.91162  -0.00001  -0.00012   0.00004  -0.00008   2.91154
   R43        2.08186  -0.00000   0.00004  -0.00003   0.00001   2.08187
   R44        2.94308   0.00001   0.00012   0.00002   0.00014   2.94322
   R45        2.92528   0.00000   0.00021  -0.00002   0.00020   2.92548
   R46        2.07165   0.00000   0.00002  -0.00001   0.00001   2.07165
   R47        2.91078  -0.00001   0.00008  -0.00000   0.00008   2.91085
   R48        2.91668   0.00004   0.00027  -0.00004   0.00023   2.91690
   R49        2.91912  -0.00000  -0.00014  -0.00002  -0.00016   2.91895
   R50        2.08551   0.00000  -0.00022  -0.00008  -0.00030   2.08521
   R51        2.93573   0.00002   0.00051   0.00005   0.00056   2.93629
   R52        2.07482  -0.00000   0.00000  -0.00003  -0.00003   2.07479
   R53        2.07822   0.00000  -0.00000   0.00000   0.00000   2.07822
   R54        2.90330  -0.00000  -0.00015  -0.00000  -0.00015   2.90315
   R55        2.07804   0.00000  -0.00002  -0.00001  -0.00004   2.07800
   R56        2.08940   0.00000   0.00003  -0.00002   0.00001   2.08941
   R57        2.07941   0.00000   0.00002  -0.00001   0.00001   2.07941
   R58        2.92764  -0.00001  -0.00000   0.00000   0.00000   2.92764
   R59        2.08231   0.00000   0.00002  -0.00001   0.00001   2.08232
   R60        2.09301  -0.00000   0.00009  -0.00005   0.00005   2.09305
   R61        2.08825  -0.00002  -0.00014  -0.00003  -0.00017   2.08808
   R62        2.08461   0.00000   0.00006  -0.00002   0.00004   2.08465
   R63        2.09528  -0.00000  -0.00000  -0.00003  -0.00004   2.09524
   R64        2.08038   0.00000  -0.00004  -0.00003  -0.00007   2.08031
   R65        2.08082   0.00000   0.00004  -0.00002   0.00002   2.08084
   R66        2.08968   0.00000   0.00003  -0.00002   0.00000   2.08968
   R67        2.09696   0.00001   0.00003  -0.00001   0.00002   2.09698
   R68        2.07892  -0.00000  -0.00004  -0.00003  -0.00007   2.07885
   R69        2.08365   0.00000  -0.00048  -0.00012  -0.00060   2.08305
   R70        2.08745  -0.00002  -0.00005   0.00001  -0.00005   2.08741
   R71        2.08131   0.00000   0.00002  -0.00001   0.00001   2.08132
   R72        2.09579   0.00001   0.00003  -0.00002   0.00002   2.09581
   R73        2.09751   0.00001   0.00004  -0.00002   0.00002   2.09752
   R74        2.09579   0.00000   0.00005  -0.00002   0.00002   2.09582
   R75        2.09260   0.00001   0.00003  -0.00002   0.00001   2.09261
   R76        2.08013   0.00000   0.00001  -0.00001   0.00000   2.08013
   R77        2.08173   0.00001   0.00000  -0.00001  -0.00001   2.08172
   R78        2.08689   0.00000   0.00002  -0.00001   0.00001   2.08690
   R79        2.08044  -0.00000   0.00000  -0.00001  -0.00001   2.08043
    A1        1.84349  -0.00001  -0.00051   0.00003  -0.00049   1.84300
    A2        1.84631  -0.00001  -0.00025   0.00006  -0.00020   1.84612
    A3        2.20575   0.00001  -0.00019  -0.00004  -0.00024   2.20552
    A4        2.01897  -0.00001  -0.00011  -0.00001  -0.00012   2.01885
    A5        1.84921  -0.00000  -0.00103  -0.00003  -0.00106   1.84815
    A6        2.04444  -0.00005  -0.00193  -0.00045  -0.00238   2.04206
    A7        2.00016   0.00000  -0.00000  -0.00003  -0.00003   2.00013
    A8        1.99922  -0.00000  -0.00002  -0.00002  -0.00005   1.99917
    A9        2.10521  -0.00001   0.00023  -0.00003   0.00020   2.10541
   A10        2.04988   0.00002  -0.00019   0.00004  -0.00015   2.04973
   A11        2.08891   0.00000   0.00022   0.00002   0.00024   2.08915
   A12        1.86889  -0.00000  -0.00014   0.00002  -0.00012   1.86877
   A13        1.83320   0.00000  -0.00008  -0.00013  -0.00020   1.83300
   A14        1.84569  -0.00000  -0.00011   0.00004  -0.00007   1.84562
   A15        1.93506  -0.00000  -0.00012   0.00009  -0.00002   1.93504
   A16        1.92753  -0.00000   0.00013  -0.00004   0.00010   1.92762
   A17        2.04102   0.00000   0.00026   0.00001   0.00027   2.04129
   A18        1.96640   0.00001   0.00023   0.00003   0.00026   1.96666
   A19        1.94625  -0.00000   0.00011  -0.00003   0.00008   1.94633
   A20        1.83771  -0.00000  -0.00021  -0.00004  -0.00025   1.83746
   A21        1.80088   0.00000   0.00012   0.00005   0.00016   1.80104
   A22        1.94732  -0.00000  -0.00024  -0.00007  -0.00031   1.94701
   A23        1.96927  -0.00000   0.00001   0.00007   0.00008   1.96935
   A24        1.89326  -0.00001   0.00014  -0.00001   0.00014   1.89340
   A25        1.86270   0.00001  -0.00006  -0.00006  -0.00012   1.86258
   A26        2.02304   0.00001   0.00005   0.00001   0.00006   2.02310
   A27        1.85786   0.00000  -0.00009   0.00004  -0.00004   1.85781
   A28        1.90550  -0.00001   0.00003  -0.00003  -0.00000   1.90550
   A29        1.91429  -0.00000  -0.00008   0.00005  -0.00003   1.91425
   A30        1.89534  -0.00000  -0.00002  -0.00001  -0.00002   1.89532
   A31        1.97176  -0.00000   0.00004   0.00002   0.00005   1.97181
   A32        2.06162   0.00000  -0.00001  -0.00003  -0.00004   2.06158
   A33        1.89672  -0.00000  -0.00015   0.00002  -0.00013   1.89659
   A34        1.88011  -0.00000   0.00001  -0.00000   0.00001   1.88012
   A35        1.74897   0.00000   0.00012   0.00000   0.00012   1.74909
   A36        2.08030  -0.00001   0.00010   0.00003   0.00014   2.08044
   A37        2.06631  -0.00000  -0.00006  -0.00000  -0.00006   2.06624
   A38        2.13495   0.00001  -0.00004  -0.00004  -0.00008   2.13487
   A39        1.86070   0.00000  -0.00002   0.00004   0.00002   1.86072
   A40        1.94341   0.00000   0.00001  -0.00003  -0.00001   1.94340
   A41        1.91606  -0.00000  -0.00004  -0.00003  -0.00007   1.91599
   A42        1.91880  -0.00000   0.00008  -0.00000   0.00007   1.91887
   A43        1.90415   0.00000  -0.00003   0.00004   0.00001   1.90416
   A44        1.91958   0.00000  -0.00000  -0.00002  -0.00002   1.91956
   A45        1.89681  -0.00001  -0.00021   0.00010  -0.00011   1.89670
   A46        1.87187  -0.00002  -0.00085  -0.00001  -0.00086   1.87101
   A47        1.87213   0.00001   0.00067   0.00001   0.00068   1.87280
   A48        1.95903   0.00002  -0.00013   0.00002  -0.00012   1.95891
   A49        1.89350   0.00000   0.00080   0.00006   0.00085   1.89435
   A50        1.96735  -0.00000  -0.00026  -0.00016  -0.00042   1.96693
   A51        1.81188  -0.00001  -0.00037   0.00015  -0.00023   1.81165
   A52        1.85897  -0.00001   0.00010  -0.00013  -0.00003   1.85894
   A53        1.91566   0.00001   0.00032   0.00008   0.00040   1.91606
   A54        1.96606   0.00001   0.00031  -0.00006   0.00025   1.96630
   A55        1.96732  -0.00000   0.00002  -0.00003  -0.00001   1.96731
   A56        1.93624   0.00000  -0.00035  -0.00000  -0.00035   1.93589
   A57        1.80205  -0.00000  -0.00013  -0.00005  -0.00018   1.80187
   A58        2.04664   0.00002  -0.00025  -0.00008  -0.00034   2.04630
   A59        2.11154  -0.00000   0.00047   0.00002   0.00049   2.11203
   A60        1.85913  -0.00001  -0.00007   0.00009   0.00003   1.85916
   A61        1.78425   0.00000  -0.00004   0.00002  -0.00002   1.78423
   A62        1.82742  -0.00001  -0.00002   0.00003   0.00000   1.82742
   A63        1.94805   0.00003  -0.00031  -0.00012  -0.00042   1.94763
   A64        1.92654  -0.00001   0.00020   0.00000   0.00020   1.92674
   A65        1.75077   0.00000   0.00017  -0.00027  -0.00010   1.75067
   A66        1.95227  -0.00001   0.00018   0.00008   0.00027   1.95254
   A67        1.92155  -0.00001  -0.00008   0.00026   0.00018   1.92173
   A68        1.95570   0.00000  -0.00019   0.00001  -0.00017   1.95553
   A69        1.86867  -0.00000   0.00008   0.00002   0.00010   1.86877
   A70        1.88344  -0.00001   0.00051   0.00001   0.00052   1.88397
   A71        1.91730   0.00001  -0.00045  -0.00008  -0.00054   1.91676
   A72        1.94093   0.00001  -0.00030  -0.00000  -0.00030   1.94063
   A73        1.89333  -0.00002  -0.00045  -0.00004  -0.00049   1.89285
   A74        1.95811   0.00002   0.00058   0.00009   0.00067   1.95878
   A75        1.96592  -0.00001  -0.00286  -0.00054  -0.00340   1.96253
   A76        1.88749   0.00001   0.00073   0.00018   0.00091   1.88840
   A77        1.89307  -0.00000   0.00128   0.00015   0.00143   1.89451
   A78        1.77533  -0.00001   0.00099   0.00014   0.00112   1.77645
   A79        2.02956   0.00000  -0.00027   0.00003  -0.00024   2.02932
   A80        1.90449   0.00001   0.00027   0.00007   0.00033   1.90482
   A81        1.97008   0.00000   0.00002   0.00003   0.00005   1.97013
   A82        1.92246   0.00000   0.00007  -0.00007  -0.00000   1.92246
   A83        1.83826   0.00000   0.00015  -0.00005   0.00010   1.83835
   A84        1.85636   0.00000  -0.00008   0.00001  -0.00007   1.85630
   A85        1.94175  -0.00000  -0.00001   0.00008   0.00006   1.94181
   A86        1.93658  -0.00000  -0.00015   0.00001  -0.00014   1.93643
   A87        1.94728  -0.00000   0.00007   0.00000   0.00008   1.94736
   A88        1.94017  -0.00000  -0.00008   0.00002  -0.00006   1.94011
   A89        1.92518   0.00000   0.00007   0.00003   0.00010   1.92528
   A90        1.90307   0.00000  -0.00004  -0.00002  -0.00006   1.90302
   A91        1.87796   0.00000  -0.00001  -0.00005  -0.00006   1.87791
   A92        1.86737   0.00000  -0.00002   0.00001  -0.00001   1.86736
   A93        1.77081  -0.00000  -0.00019   0.00002  -0.00017   1.77064
   A94        1.94284  -0.00000   0.00004  -0.00005  -0.00001   1.94283
   A95        1.95255   0.00000   0.00024   0.00002   0.00026   1.95280
   A96        1.95557   0.00000  -0.00006   0.00004  -0.00002   1.95555
   A97        1.94159  -0.00000  -0.00013  -0.00003  -0.00016   1.94143
   A98        1.89902   0.00000   0.00009  -0.00000   0.00009   1.89912
   A99        1.91083  -0.00001  -0.00034  -0.00007  -0.00041   1.91042
   A100       1.93554  -0.00001  -0.00005  -0.00002  -0.00007   1.93546
   A101       1.92490  -0.00000  -0.00041   0.00006  -0.00035   1.92455
   A102       1.90594   0.00003   0.00147   0.00010   0.00156   1.90751
   A103       1.90292  -0.00001  -0.00022  -0.00003  -0.00025   1.90267
   A104       1.88320  -0.00000  -0.00042  -0.00004  -0.00046   1.88274
   A105       1.84950  -0.00000   0.00002   0.00002   0.00005   1.84954
   A106       1.96543   0.00000  -0.00000  -0.00000  -0.00000   1.96542
   A107       1.88528  -0.00000  -0.00004   0.00001  -0.00003   1.88526
   A108       1.96243  -0.00000  -0.00010   0.00001  -0.00009   1.96234
   A109       1.91672   0.00000   0.00015  -0.00009   0.00006   1.91678
   A110       1.88310   0.00000  -0.00003   0.00004   0.00001   1.88311
   A111       1.97833  -0.00000   0.00020   0.00002   0.00022   1.97855
   A112       1.92179  -0.00001  -0.00054   0.00011  -0.00042   1.92137
   A113       1.87593  -0.00001  -0.00000   0.00000   0.00000   1.87593
   A114       1.92086   0.00001  -0.00057  -0.00004  -0.00061   1.92025
   A115       1.88837   0.00000   0.00047  -0.00009   0.00038   1.88875
   A116       1.87488   0.00000   0.00051  -0.00001   0.00050   1.87537
   A117       1.87439   0.00000   0.00034  -0.00011   0.00024   1.87463
   A118       1.93853  -0.00001  -0.00042   0.00002  -0.00040   1.93813
   A119       1.90936   0.00000  -0.00002   0.00010   0.00008   1.90944
   A120       2.03865   0.00001   0.00005  -0.00007  -0.00002   2.03864
   A121       1.83766  -0.00000   0.00004  -0.00002   0.00002   1.83768
   A122       1.86015  -0.00000   0.00002   0.00009   0.00010   1.86025
   A123       1.93180  -0.00000  -0.00007  -0.00000  -0.00007   1.93173
   A124       1.72580   0.00000   0.00006  -0.00000   0.00006   1.72587
   A125       1.95903  -0.00000  -0.00008   0.00003  -0.00005   1.95898
   A126       2.05659  -0.00000  -0.00011   0.00004  -0.00007   2.05653
   A127       1.87786   0.00000   0.00009  -0.00004   0.00005   1.87791
   A128       1.91156   0.00000   0.00009  -0.00002   0.00007   1.91163
   A129       1.87409   0.00000   0.00004  -0.00008  -0.00004   1.87405
   A130       1.94905   0.00000  -0.00008   0.00002  -0.00006   1.94899
   A131       1.94338  -0.00000  -0.00001   0.00000  -0.00001   1.94337
   A132       1.89694   0.00000   0.00009   0.00000   0.00009   1.89703
   A133       1.89748  -0.00000  -0.00005   0.00002  -0.00004   1.89745
   A134       1.90159  -0.00000   0.00003   0.00003   0.00006   1.90166
   A135       1.86066  -0.00004  -0.00060  -0.00003  -0.00064   1.86002
   A136       1.95979   0.00002  -0.00097  -0.00032  -0.00129   1.95851
   A137       1.93881  -0.00000  -0.00021   0.00002  -0.00018   1.93863
   A138       1.90909   0.00004   0.00142   0.00024   0.00166   1.91074
   A139       1.89926   0.00001  -0.00103  -0.00012  -0.00114   1.89812
   A140       1.89518  -0.00002   0.00136   0.00021   0.00157   1.89675
   A141       1.87626   0.00000   0.00005  -0.00008  -0.00004   1.87623
   A142       1.96613  -0.00000  -0.00001   0.00003   0.00002   1.96615
   A143       1.94711  -0.00000   0.00001   0.00000   0.00002   1.94712
   A144       1.88918   0.00000  -0.00001   0.00001   0.00000   1.88918
   A145       1.89818  -0.00000  -0.00002   0.00002  -0.00001   1.89817
   A146       1.88527   0.00000  -0.00002   0.00002   0.00000   1.88528
   A147       1.94285  -0.00000   0.00001   0.00004   0.00005   1.94289
   A148       1.96195  -0.00000  -0.00006   0.00003  -0.00002   1.96192
   A149       1.87244   0.00000   0.00006  -0.00010  -0.00004   1.87240
   A150       1.89393   0.00000  -0.00003   0.00002  -0.00001   1.89392
   A151       1.89780   0.00000   0.00002   0.00001   0.00002   1.89782
   A152       1.89333   0.00000   0.00000  -0.00000   0.00000   1.89333
   A153       1.92383  -0.00000  -0.00002   0.00002   0.00000   1.92383
   A154       1.91393   0.00000  -0.00000  -0.00003  -0.00004   1.91389
   A155       1.94502   0.00000  -0.00006   0.00004  -0.00002   1.94500
   A156       1.89224   0.00000   0.00001  -0.00003  -0.00002   1.89222
   A157       1.89377  -0.00000   0.00010  -0.00002   0.00008   1.89385
   A158       1.89398   0.00000  -0.00001   0.00001   0.00000   1.89398
    D1        2.52262  -0.00001   0.00045   0.00025   0.00070   2.52332
    D2        0.40098  -0.00001   0.00123   0.00018   0.00141   0.40240
    D3       -1.71669  -0.00000   0.00164   0.00037   0.00201  -1.71468
    D4        0.96457  -0.00000   0.00136   0.00034   0.00170   0.96627
    D5       -1.19565  -0.00001   0.00238   0.00030   0.00267  -1.19298
    D6        3.05039   0.00000   0.00206   0.00024   0.00231   3.05270
    D7       -2.91086  -0.00001   0.00035   0.00018   0.00052  -2.91034
    D8        0.29057  -0.00000   0.00035   0.00028   0.00063   0.29121
    D9        1.66668   0.00001  -0.00028  -0.00013  -0.00042   1.66627
   D10       -0.51600   0.00000  -0.00044  -0.00016  -0.00060  -0.51660
   D11       -2.58146   0.00001  -0.00040  -0.00003  -0.00043  -2.58189
   D12       -2.59138   0.00000   0.00139  -0.00007   0.00132  -2.59007
   D13        1.44313  -0.00000   0.00137   0.00008   0.00144   1.44457
   D14       -0.60548   0.00000   0.00160  -0.00010   0.00150  -0.60397
   D15        1.03509   0.00000   0.00233  -0.00037   0.00196   1.03705
   D16       -1.09388   0.00000   0.00240  -0.00045   0.00195  -1.09193
   D17        3.10940   0.00000   0.00239  -0.00040   0.00199   3.11139
   D18        3.13397   0.00001   0.00428   0.00115   0.00543   3.13940
   D19       -1.07040   0.00001   0.00449   0.00110   0.00559  -1.06481
   D20        1.02692   0.00001   0.00431   0.00106   0.00537   1.03229
   D21       -1.59280   0.00003  -0.01493  -0.00225  -0.01717  -1.60997
   D22        0.35514   0.00002  -0.01480  -0.00226  -0.01706   0.33808
   D23        2.41842   0.00003  -0.01337  -0.00199  -0.01536   2.40305
   D24       -3.02854   0.00000  -0.06081  -0.01356  -0.07437  -3.10291
   D25        1.16425  -0.00003  -0.06160  -0.01365  -0.07525   1.08900
   D26       -0.96187  -0.00001  -0.06252  -0.01371  -0.07623  -1.03810
   D27        2.73796   0.00000   0.00011   0.00009   0.00020   2.73816
   D28       -1.39297  -0.00000   0.00000   0.00012   0.00012  -1.39284
   D29        0.68473   0.00000  -0.00006   0.00017   0.00011   0.68485
   D30       -3.11703   0.00000   0.00016  -0.00005   0.00012  -3.11691
   D31        1.08643  -0.00000   0.00015  -0.00002   0.00013   1.08656
   D32       -1.03741   0.00000   0.00017  -0.00008   0.00009  -1.03732
   D33        0.97492  -0.00000   0.00062  -0.00019   0.00042   0.97534
   D34        3.08037  -0.00001   0.00044  -0.00016   0.00028   3.08065
   D35       -1.17103  -0.00000   0.00062  -0.00017   0.00046  -1.17058
   D36       -2.99655   0.00000   0.00131  -0.00043   0.00088  -2.99567
   D37        1.20877  -0.00000   0.00123  -0.00040   0.00083   1.20960
   D38       -0.92129   0.00000   0.00125  -0.00045   0.00080  -0.92049
   D39       -0.64955   0.00000  -0.00067  -0.00007  -0.00074  -0.65029
   D40       -2.64511   0.00000  -0.00061  -0.00009  -0.00070  -2.64581
   D41        1.50048  -0.00001  -0.00049  -0.00011  -0.00060   1.49988
   D42        2.79003  -0.00000  -0.00166  -0.00019  -0.00186   2.78817
   D43        0.79447  -0.00000  -0.00160  -0.00021  -0.00181   0.79265
   D44       -1.34314  -0.00001  -0.00148  -0.00024  -0.00171  -1.34485
   D45       -0.35046   0.00001   0.00078   0.00000   0.00078  -0.34968
   D46        1.71697  -0.00001  -0.00049   0.00006  -0.00043   1.71654
   D47       -2.38064  -0.00001  -0.00033  -0.00009  -0.00042  -2.38107
   D48        2.48654   0.00001   0.00172   0.00013   0.00185   2.48840
   D49       -1.72920  -0.00000   0.00045   0.00019   0.00064  -1.72856
   D50        0.45637   0.00000   0.00061   0.00004   0.00065   0.45701
   D51        1.24236   0.00000  -0.00092  -0.00007  -0.00098   1.24138
   D52       -2.87252   0.00000  -0.00075  -0.00009  -0.00084  -2.87336
   D53       -0.68601  -0.00001  -0.00091   0.00018  -0.00074  -0.68674
   D54       -1.60414   0.00000  -0.00190  -0.00018  -0.00208  -1.60622
   D55        0.56416   0.00000  -0.00173  -0.00020  -0.00194   0.56222
   D56        2.75067  -0.00001  -0.00190   0.00006  -0.00183   2.74884
   D57       -0.57759  -0.00000   0.00040  -0.00009   0.00031  -0.57728
   D58       -2.58149   0.00001   0.00035   0.00000   0.00036  -2.58114
   D59        1.49428  -0.00000   0.00056   0.00008   0.00064   1.49492
   D60        1.43535  -0.00001   0.00014  -0.00009   0.00004   1.43539
   D61       -0.56855   0.00001   0.00009  -0.00000   0.00009  -0.56846
   D62       -2.77597  -0.00000   0.00030   0.00007   0.00038  -2.77559
   D63       -2.61716  -0.00001   0.00044  -0.00005   0.00039  -2.61677
   D64        1.66212   0.00001   0.00040   0.00004   0.00044   1.66256
   D65       -0.54529  -0.00000   0.00061   0.00012   0.00073  -0.54457
   D66        0.70711   0.00000  -0.00002   0.00012   0.00010   0.70720
   D67       -1.44704  -0.00000   0.00002   0.00010   0.00012  -1.44692
   D68        2.73922  -0.00000   0.00002   0.00010   0.00012   2.73935
   D69       -1.30903   0.00000   0.00013   0.00010   0.00023  -1.30880
   D70        2.82001  -0.00000   0.00018   0.00008   0.00025   2.82026
   D71        0.72309  -0.00000   0.00017   0.00008   0.00025   0.72334
   D72        2.73984   0.00000  -0.00005  -0.00001  -0.00006   2.73978
   D73        0.58569   0.00000  -0.00001  -0.00003  -0.00003   0.58566
   D74       -1.51123   0.00000  -0.00001  -0.00002  -0.00003  -1.51126
   D75        2.86033   0.00000   0.00098   0.00011   0.00109   2.86142
   D76        0.82279   0.00000   0.00129   0.00007   0.00136   0.82414
   D77       -1.44574  -0.00000   0.00108   0.00011   0.00118  -1.44456
   D78       -1.40728   0.00001   0.00134   0.00016   0.00150  -1.40577
   D79        2.83836   0.00001   0.00165   0.00013   0.00177   2.84014
   D80        0.56984   0.00001   0.00144   0.00016   0.00160   0.57144
   D81        0.73414   0.00000   0.00128   0.00020   0.00148   0.73562
   D82       -1.30341   0.00000   0.00158   0.00017   0.00175  -1.30166
   D83        2.71125  -0.00000   0.00137   0.00020   0.00158   2.71282
   D84        3.02916   0.00001   0.00058   0.00003   0.00061   3.02978
   D85        0.84888  -0.00001   0.00070   0.00012   0.00082   0.84970
   D86       -1.31865   0.00000   0.00080  -0.00029   0.00051  -1.31813
   D87        0.92787   0.00001   0.00026   0.00003   0.00029   0.92815
   D88       -1.25242  -0.00002   0.00038   0.00012   0.00050  -1.25192
   D89        2.86324   0.00000   0.00048  -0.00029   0.00019   2.86343
   D90       -1.19112   0.00001   0.00031  -0.00005   0.00026  -1.19086
   D91        2.91178  -0.00001   0.00043   0.00004   0.00047   2.91225
   D92        0.74425   0.00001   0.00053  -0.00037   0.00016   0.74441
   D93        2.90981  -0.00002   0.00016   0.00001   0.00017   2.90998
   D94       -1.26910   0.00001   0.00173   0.00007   0.00180  -1.26729
   D95        0.81598  -0.00001   0.00091   0.00005   0.00095   0.81693
   D96       -1.25836  -0.00001   0.00056   0.00005   0.00062  -1.25774
   D97        0.84592   0.00001   0.00213   0.00012   0.00225   0.84817
   D98        2.93099   0.00000   0.00131   0.00009   0.00140   2.93239
   D99        0.84571  -0.00001   0.00035   0.00004   0.00038   0.84610
   D100       2.94999   0.00001   0.00192   0.00010   0.00202   2.95201
   D101      -1.24812   0.00000   0.00109   0.00007   0.00117  -1.24696
   D102       1.17846   0.00001   0.00038   0.00007   0.00045   1.17890
   D103      -2.91474   0.00001   0.00015  -0.00005   0.00010  -2.91464
   D104      -0.85516   0.00001   0.00022   0.00001   0.00024  -0.85492
   D105      -0.96006   0.00000   0.00037   0.00010   0.00047  -0.95960
   D106       1.22993  -0.00000   0.00014  -0.00001   0.00012   1.23005
   D107      -2.99368   0.00000   0.00021   0.00004   0.00026  -2.99342
   D108      -2.97817   0.00000   0.00038   0.00004   0.00042  -2.97775
   D109      -0.78818  -0.00000   0.00014  -0.00007   0.00007  -0.78811
   D110       1.27140   0.00000   0.00022  -0.00001   0.00021   1.27161
   D111      -1.02648   0.00001  -0.00018   0.00011  -0.00007  -1.02655
   D112      -3.10844   0.00001  -0.00018   0.00015  -0.00002  -3.10846
   D113       1.07730   0.00001  -0.00012   0.00013   0.00001   1.07731
   D114       1.11712  -0.00000   0.00006   0.00008   0.00015   1.11726
   D115      -0.96484  -0.00000   0.00007   0.00013   0.00019  -0.96465
   D116      -3.06228  -0.00000   0.00013   0.00010   0.00023  -3.06205
   D117      -3.13660  -0.00000  -0.00007   0.00015   0.00007  -3.13652
   D118       1.06463  -0.00000  -0.00007   0.00019   0.00012   1.06475
   D119      -1.03281  -0.00001  -0.00001   0.00017   0.00016  -1.03266
   D120       3.06807   0.00000   0.00041  -0.00000   0.00040   3.06847
   D121      -1.13198   0.00000   0.00025   0.00003   0.00028  -1.13171
   D122       0.99686   0.00000   0.00057   0.00000   0.00057   0.99743
   D123      -1.11045  -0.00000   0.00030   0.00001   0.00031  -1.11013
   D124       0.97268  -0.00000   0.00014   0.00005   0.00019   0.97287
   D125       3.10153  -0.00000   0.00046   0.00002   0.00048   3.10201
   D126       0.85810  -0.00000   0.00032   0.00002   0.00034   0.85844
   D127       2.94123  -0.00000   0.00016   0.00005   0.00021   2.94144
   D128      -1.21311  -0.00000   0.00048   0.00003   0.00051  -1.21260
   D129      -0.89725  -0.00000  -0.00001   0.00005   0.00004  -0.89721
   D130      -3.06743   0.00000   0.00011   0.00000   0.00011  -3.06732
   D131       1.20117   0.00000   0.00000   0.00001   0.00002   1.20118
   D132      -3.05084  -0.00000   0.00001   0.00008   0.00008  -3.05076
   D133       1.06216  -0.00000   0.00013   0.00003   0.00016   1.06232
   D134      -0.95243  -0.00000   0.00002   0.00004   0.00006  -0.95237
   D135       1.25102  -0.00000   0.00012   0.00006   0.00017   1.25119
   D136      -0.91916  -0.00000   0.00024   0.00001   0.00025  -0.91891
   D137      -2.93375  -0.00000   0.00013   0.00002   0.00015  -2.93360
   D138       1.56952   0.00001  -0.00019  -0.00023  -0.00042   1.56910
   D139      -0.52132   0.00000  -0.00016  -0.00025  -0.00041  -0.52173
   D140      -2.66107  -0.00002  -0.00092  -0.00031  -0.00123  -2.66230
   D141      -1.51025   0.00001  -0.00019  -0.00012  -0.00032  -1.51056
   D142       2.68210   0.00000  -0.00016  -0.00014  -0.00030   2.68180
   D143       0.54235  -0.00002  -0.00093  -0.00020  -0.00112   0.54123
   D144       1.17339  -0.00000  -0.00012  -0.00013  -0.00025   1.17314
   D145      -0.95504   0.00000  -0.00007  -0.00012  -0.00019  -0.95523
   D146      -3.02352   0.00000  -0.00004  -0.00017  -0.00020  -3.02372
   D147      -3.05165  -0.00000  -0.00009  -0.00010  -0.00019  -3.05183
   D148       1.10310   0.00000  -0.00004  -0.00009  -0.00013   1.10298
   D149      -0.96537   0.00000  -0.00001  -0.00013  -0.00014  -0.96551
   D150      -0.95460  -0.00000  -0.00007  -0.00007  -0.00014  -0.95473
   D151      -3.08303  -0.00000  -0.00002  -0.00005  -0.00008  -3.08311
   D152       1.13168   0.00000   0.00001  -0.00010  -0.00010   1.13159
   D153       0.83458   0.00001  -0.00023  -0.00007  -0.00030   0.83428
   D154      -1.32290   0.00000  -0.00038   0.00011  -0.00027  -1.32317
   D155       2.91296  -0.00000  -0.00047   0.00011  -0.00036   2.91260
   D156      -1.19853   0.00000  -0.00017  -0.00012  -0.00029  -1.19882
   D157       2.92717   0.00000  -0.00032   0.00006  -0.00026   2.92691
   D158       0.87984  -0.00000  -0.00041   0.00006  -0.00035   0.87950
   D159       2.97875   0.00001  -0.00024  -0.00013  -0.00037   2.97838
   D160       0.82127   0.00000  -0.00039   0.00005  -0.00034   0.82093
   D161      -1.22606   0.00000  -0.00048   0.00005  -0.00043  -1.22649
   D162      -0.84182  -0.00000   0.00100   0.00015   0.00115  -0.84067
   D163       1.13341  -0.00001   0.00077   0.00022   0.00099   1.13440
   D164      -2.92581  -0.00001   0.00075   0.00014   0.00088  -2.92492
   D165      -2.92392   0.00001   0.00188   0.00003   0.00191  -2.92200
   D166      -0.94869  -0.00000   0.00165   0.00010   0.00175  -0.94694
   D167       1.27528   0.00001   0.00163   0.00001   0.00164   1.27692
   D168       1.21480   0.00000   0.00113   0.00006   0.00119   1.21600
   D169      -3.09315  -0.00001   0.00089   0.00014   0.00103  -3.09212
   D170      -0.86919  -0.00000   0.00087   0.00005   0.00092  -0.86826
   D171       1.23928   0.00001   0.00279   0.00034   0.00312   1.24241
   D172      -0.77725   0.00001   0.00261   0.00028   0.00289  -0.77435
   D173      -2.84361   0.00000   0.00175   0.00009   0.00185  -2.84177
   D174      -2.99785   0.00001   0.00332   0.00048   0.00380  -2.99406
   D175       1.26880   0.00000   0.00314   0.00043   0.00357   1.27237
   D176      -0.79757  -0.00000   0.00228   0.00024   0.00252  -0.79504
   D177      -0.81719   0.00002   0.00356   0.00043   0.00399  -0.81320
   D178      -2.83372   0.00002   0.00338   0.00038   0.00376  -2.82996
   D179       1.38310   0.00002   0.00252   0.00019   0.00271   1.38581
   D180       1.60671  -0.00000  -0.00093   0.00009  -0.00084   1.60587
   D181      -2.70943  -0.00000  -0.00097   0.00011  -0.00086  -2.71028
   D182      -0.53953  -0.00000  -0.00085   0.00008  -0.00077  -0.54030
   D183      -0.40353   0.00000  -0.00068  -0.00013  -0.00081  -0.40434
   D184       1.56352   0.00001  -0.00072  -0.00011  -0.00082   1.56270
   D185      -2.54977   0.00001  -0.00060  -0.00014  -0.00073  -2.55051
   D186      -2.62681  -0.00001  -0.00082  -0.00002  -0.00084  -2.62765
   D187      -0.65976  -0.00001  -0.00086   0.00000  -0.00086  -0.66061
   D188       1.51014  -0.00001  -0.00074  -0.00003  -0.00077   1.50937
   D189      -0.38762  -0.00000   0.00061   0.00012   0.00073  -0.38689
   D190       1.68440   0.00000   0.00058   0.00009   0.00068   1.68508
   D191      -2.50947  -0.00000   0.00052   0.00004   0.00056  -2.50891
   D192      -2.39384  -0.00000   0.00097   0.00016   0.00113  -2.39271
   D193      -0.32181  -0.00000   0.00093   0.00014   0.00107  -0.32074
   D194       1.76750  -0.00000   0.00087   0.00008   0.00096   1.76845
   D195       2.00728   0.00000   0.00105   0.00009   0.00114   2.00841
   D196      -2.20388   0.00000   0.00101   0.00007   0.00108  -2.20280
   D197      -0.11457   0.00000   0.00095   0.00001   0.00097  -0.11361
   D198       2.98847   0.00001  -0.00074  -0.00009  -0.00083   2.98765
   D199       0.90928   0.00001  -0.00065  -0.00010  -0.00075   0.90853
   D200      -1.24375   0.00001  -0.00077  -0.00006  -0.00082  -1.24457
   D201      -1.30837   0.00000  -0.00069  -0.00012  -0.00082  -1.30919
   D202       2.89562   0.00000  -0.00060  -0.00014  -0.00074   2.89488
   D203       0.74260   0.00000  -0.00072  -0.00010  -0.00082   0.74178
   D204       0.62822  -0.00001  -0.00079  -0.00000  -0.00080   0.62743
   D205      -1.45097  -0.00000  -0.00069  -0.00002  -0.00072  -1.45169
   D206       2.67919  -0.00001  -0.00081   0.00002  -0.00079   2.67840
   D207      -0.96214   0.00001   0.00012   0.00002   0.00015  -0.96199
   D208       1.18755   0.00000   0.00005   0.00003   0.00008   1.18764
   D209      -3.07614   0.00000   0.00000   0.00001   0.00002  -3.07612
   D210       1.09144   0.00000   0.00063   0.00005   0.00067   1.09211
   D211      -3.04206  -0.00000   0.00056   0.00006   0.00061  -3.04144
   D212      -1.02256  -0.00000   0.00051   0.00003   0.00054  -1.02202
   D213      -3.03037   0.00001   0.00085   0.00013   0.00098  -3.02939
   D214      -0.88068   0.00000   0.00078   0.00014   0.00092  -0.87976
   D215       1.13882   0.00000   0.00073   0.00012   0.00085   1.13967
   D216       1.03524   0.00000  -0.00038   0.00005  -0.00033   1.03491
   D217      -1.08695   0.00001  -0.00102   0.00005  -0.00097  -1.08792
   D218      -3.14070  -0.00001  -0.00122   0.00006  -0.00116   3.14133
   D219      -1.00935   0.00000  -0.00062   0.00002  -0.00060  -1.00995
   D220      -3.13154   0.00001  -0.00126   0.00002  -0.00124  -3.13278
   D221       1.09789  -0.00001  -0.00147   0.00004  -0.00143   1.09646
   D222      -3.13342   0.00002  -0.00023   0.00000  -0.00023  -3.13365
   D223       1.02757   0.00002  -0.00088   0.00001  -0.00087   1.02670
   D224      -1.02618   0.00001  -0.00108   0.00002  -0.00106  -1.02724
   D225      -1.11887   0.00000  -0.00128  -0.00052  -0.00180  -1.12067
   D226       1.04185  -0.00000  -0.00228  -0.00039  -0.00266   1.03919
   D227       3.08562   0.00001  -0.00171  -0.00048  -0.00219   3.08343
   D228       0.91832  -0.00001  -0.00169  -0.00057  -0.00225   0.91607
   D229       3.07904  -0.00001  -0.00269  -0.00043  -0.00312   3.07592
   D230      -1.16038  -0.00000  -0.00212  -0.00052  -0.00264  -1.16302
   D231       3.06939  -0.00001  -0.00200  -0.00053  -0.00253   3.06685
   D232      -1.05308  -0.00001  -0.00300  -0.00040  -0.00340  -1.05647
   D233       0.99069  -0.00000  -0.00243  -0.00049  -0.00292   0.98777
   D234       2.34381  -0.00002  -0.00651  -0.00087  -0.00739   2.33642
   D235      -1.83221  -0.00002  -0.00601  -0.00091  -0.00692  -1.83913
   D236       0.23391  -0.00001  -0.00571  -0.00091  -0.00662   0.22729
   D237       0.10740  -0.00001  -0.00349  -0.00030  -0.00378   0.10362
   D238       2.21457  -0.00001  -0.00299  -0.00033  -0.00332   2.21125
   D239      -2.00250   0.00000  -0.00268  -0.00034  -0.00302  -2.00552
   D240      -1.88692  -0.00000  -0.00477  -0.00053  -0.00530  -1.89222
   D241       0.22025  -0.00000  -0.00427  -0.00057  -0.00484   0.21541
   D242       2.28637   0.00001  -0.00396  -0.00057  -0.00453   2.28184
   D243      -0.45460  -0.00000  -0.00075  -0.00001  -0.00076  -0.45536
   D244      -2.52864  -0.00000  -0.00066   0.00002  -0.00064  -2.52928
   D245       1.62445  -0.00000  -0.00064   0.00002  -0.00062   1.62382
   D246      -2.59476  -0.00000  -0.00086  -0.00005  -0.00092  -2.59567
   D247       1.61439  -0.00000  -0.00077  -0.00002  -0.00079   1.61359
   D248      -0.51571  -0.00000  -0.00076  -0.00003  -0.00078  -0.51649
   D249       1.62533  -0.00000  -0.00066  -0.00012  -0.00078   1.62455
   D250      -0.44871   0.00000  -0.00057  -0.00009  -0.00066  -0.44937
   D251      -2.57881   0.00000  -0.00055  -0.00009  -0.00065  -2.57945
   D252      -1.75727   0.00000  -0.00044  -0.00009  -0.00053  -1.75780
   D253       0.33069   0.00000  -0.00048  -0.00005  -0.00053   0.33015
   D254       2.44695   0.00000  -0.00037  -0.00013  -0.00050   2.44645
   D255       2.55908   0.00000  -0.00026  -0.00011  -0.00038   2.55870
   D256      -1.63615   0.00000  -0.00030  -0.00008  -0.00038  -1.63653
   D257       0.48011   0.00000  -0.00019  -0.00015  -0.00035   0.47976
   D258       0.39652   0.00000  -0.00016  -0.00014  -0.00031   0.39621
   D259       2.48447   0.00000  -0.00020  -0.00010  -0.00031   2.48416
   D260      -1.68245  -0.00000  -0.00009  -0.00018  -0.00028  -1.68273
         Item               Value     Threshold  Converged?
 Maximum Force            0.000049     0.000450     YES
 RMS     Force            0.000009     0.000300     YES
 Maximum Displacement     0.170297     0.001800     NO 
 RMS     Displacement     0.013764     0.001200     NO 
 Predicted change in Energy=-1.863826D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C25H39NO9
 Framework group  C1[X(C25H39NO9)]
 Deg. of freedom   216
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -0.334826   -2.496844    1.487957
      2          1           0       -0.974751   -3.086204    1.047318
      3          8           0        5.279117   -1.106329   -0.811819
      4          1           0        5.378952   -0.909221    0.137421
      5          8           0        2.178948    0.662379    1.609510
      6          8           0        0.783386    3.386748   -0.188372
      7          8           0       -1.769088   -2.590806   -0.713258
      8          1           0       -0.993580   -2.771148   -1.276560
      9          8           0        0.864521   -2.525795   -1.210166
     10          8           0       -4.645258    0.316273    1.201699
     11          8           0       -3.873994   -0.508656   -1.894745
     12          8           0        4.188480   -0.208253    1.562239
     13          7           0       -0.064216   -0.186208    1.519667
     14          6           0       -2.805779   -1.051239    0.703396
     15          1           0       -3.618026   -1.575856    0.186661
     16          1           0       -2.689642   -1.526353    1.688018
     17          6           0        0.783744    1.006096   -0.419370
     18          6           0       -0.430449   -0.227416    2.931068
     19          1           0       -1.341164   -0.830521    3.036724
     20          1           0       -0.703105    0.803875    3.218912
     21          6           0       -2.810036    0.357175   -1.649267
     22          1           0       -2.677018    1.015342   -2.535149
     23          6           0        3.183504    0.098311    0.954702
     24          6           0        2.958832    2.454766   -0.673281
     25          1           0        3.193474    2.617998    0.391188
     26          1           0        3.325529    3.341378   -1.216419
     27          6           0       -0.244147   -1.359294    0.670157
     28          6           0       -1.561813   -1.286282   -0.168094
     29          6           0       -0.650966    1.046316   -1.020645
     30          1           0       -0.489087    1.449827   -2.032903
     31          6           0        0.781390    0.851247    1.101528
     32          1           0        0.512451    1.784644    1.609715
     33          6           0        3.061022   -0.069088   -0.559222
     34          6           0        1.026376   -1.527251   -0.219084
     35          1           0        1.768669   -1.886532    0.514069
     36          6           0       -1.687060    1.982649   -0.331040
     37          1           0       -1.425094    2.216439    0.709235
     38          1           0       -1.739634    2.944874   -0.860947
     39          6           0        3.637751    1.205767   -1.203294
     40          1           0        4.722506    1.237974   -1.025926
     41          1           0        3.491334    1.123743   -2.296151
     42          6           0       -3.027228    1.236136   -0.413654
     43          1           0       -3.874757    1.923425   -0.555647
     44          6           0        1.564966   -0.238309   -0.899450
     45          1           0        1.456170   -0.360373   -1.989169
     46          6           0       -3.277871    0.390362    0.859920
     47          1           0       -2.740443    0.872497    1.699852
     48          6           0        3.905917   -1.276225   -1.022791
     49          1           0        3.556199   -2.197245   -0.522429
     50          1           0        3.751167   -1.409517   -2.106867
     51          6           0        1.450718    2.345639   -0.857811
     52          1           0        1.258561    2.425241   -1.946882
     53          6           0       -1.431797   -0.258976   -1.308953
     54          1           0       -0.981432   -0.774377   -2.171168
     55          6           0       -3.744483   -1.273282   -3.060133
     56          1           0       -4.701392   -1.794211   -3.219667
     57          1           0       -2.941563   -2.027826   -2.966299
     58          1           0       -3.536220   -0.633059   -3.942241
     59          6           0        1.281596   -3.834260   -0.876776
     60          1           0        1.117871   -4.453245   -1.771331
     61          1           0        0.709875   -4.251260   -0.031605
     62          1           0        2.356161   -3.855791   -0.621817
     63          6           0       -5.139242    1.439008    1.869553
     64          1           0       -6.198974    1.247391    2.100439
     65          1           0       -5.078719    2.361452    1.256827
     66          1           0       -4.594343    1.621276    2.819227
     67          6           0        0.709681    4.601383   -0.878027
     68          1           0        0.183648    4.483476   -1.847252
     69          1           0        1.708621    5.038560   -1.071017
     70          1           0        0.138472    5.300708   -0.248478
     71          6           0        0.638912   -0.761861    3.883292
     72          1           0        0.921395   -1.788560    3.601130
     73          1           0        0.243063   -0.779729    4.914093
     74          1           0        1.542819   -0.133610    3.866715
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.1879279           0.1082216           0.0972784
 Standard basis: def2SVPP (5D, 7F)
 There are   603 symmetry adapted cartesian basis functions of A   symmetry.
 There are   568 symmetry adapted basis functions of A   symmetry.
   568 basis functions,  1031 primitive gaussians,   603 cartesian basis functions
   134 alpha electrons      134 beta electrons
       nuclear repulsion energy      4768.3703350777 Hartrees.
 NAtoms=   74 NActive=   74 NUniq=   74 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Nuclear repulsion after empirical dispersion term =     4768.2734545744 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : C-PCM.
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : On-the-fly selection.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   74.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Chloroform, Eps=   4.711300 Eps(inf)=   2.090627
 ------------------------------------------------------------------------------
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   41616 NPrTT=  166748 LenC2=   38213 LenP2D=  100310.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   568 RedAO= T EigKep=  3.08D-04  NBF=   568
 NBsUse=   568 1.00D-06 EigRej= -1.00D+00 NBFU=   568
 Initial guess from the checkpoint file:  "checkpoint.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000668   -0.000162   -0.000080 Ang=   0.08 deg.
 ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor= 4639 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor= 4639 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Inv3:  Mode=1 IEnd=    42661323.
 Iteration    1 A*A^-1 deviation from unit magnitude is 1.48D-14 for   3758.
 Iteration    1 A*A^-1 deviation from orthogonality  is 6.33D-15 for   3758    301.
 Iteration    1 A^-1*A deviation from unit magnitude is 1.48D-14 for   3758.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.22D-15 for   3742    898.
 Error on total polarization charges =  0.00896
 SCF Done:  E(RwB97XD) =  -1706.07877311     A.U. after    9 cycles
            NFock=  9  Conv=0.77D-08     -V/T= 2.0094
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   41616 NPrTT=  166748 LenC2=   38213 LenP2D=  100310.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8          -0.000039000   -0.000033324   -0.000070204
      2        1          -0.000001842    0.000010908    0.000010865
      3        8          -0.000003922    0.000028396    0.000015292
      4        1           0.000006957   -0.000015636   -0.000020671
      5        8          -0.000016629   -0.000010865    0.000004755
      6        8          -0.000010651   -0.000020034   -0.000007658
      7        8           0.000000549   -0.000006326   -0.000000562
      8        1           0.000039754    0.000014511    0.000004989
      9        8          -0.000004628    0.000019243    0.000093315
     10        8          -0.000010490   -0.000004175    0.000004241
     11        8           0.000000063   -0.000006248    0.000004361
     12        8          -0.000008728    0.000007136    0.000011138
     13        7           0.000011056    0.000020527   -0.000015334
     14        6          -0.000004191    0.000003810    0.000000754
     15        1          -0.000000670   -0.000004330   -0.000004651
     16        1          -0.000005287    0.000008405   -0.000001897
     17        6           0.000010104    0.000007092   -0.000010847
     18        6           0.000008796   -0.000011707    0.000011289
     19        1          -0.000006152    0.000001527   -0.000008047
     20        1           0.000000058    0.000011685    0.000004525
     21        6          -0.000007067    0.000006587    0.000007219
     22        1           0.000001586    0.000000057    0.000001859
     23        6          -0.000001496   -0.000008613    0.000006788
     24        6           0.000006582    0.000002271    0.000000149
     25        1          -0.000002771   -0.000002654    0.000002542
     26        1          -0.000002283    0.000000191    0.000001628
     27        6           0.000016503   -0.000026754    0.000018451
     28        6          -0.000006700    0.000003776    0.000000486
     29        6           0.000008981    0.000018673    0.000001483
     30        1           0.000004356    0.000006710   -0.000002630
     31        6          -0.000025070   -0.000003830   -0.000011712
     32        1           0.000007552    0.000015723   -0.000008352
     33        6          -0.000009759   -0.000009138    0.000002657
     34        6           0.000027819   -0.000033809   -0.000025928
     35        1          -0.000006467   -0.000008644    0.000010508
     36        6           0.000000120    0.000002991   -0.000004564
     37        1          -0.000005009   -0.000001660   -0.000001585
     38        1           0.000002295   -0.000003988    0.000002319
     39        6          -0.000000437    0.000003649    0.000002446
     40        1          -0.000002652   -0.000003107    0.000000395
     41        1           0.000001656   -0.000001506    0.000003230
     42        6          -0.000002902   -0.000010194   -0.000001292
     43        1           0.000000278    0.000003866    0.000000878
     44        6          -0.000003764    0.000009680   -0.000007300
     45        1           0.000005536   -0.000003513    0.000000501
     46        6           0.000002920   -0.000012467    0.000000499
     47        1          -0.000000295    0.000001141   -0.000011076
     48        6          -0.000005122   -0.000007016    0.000000879
     49        1          -0.000029037   -0.000025318    0.000013523
     50        1           0.000005397   -0.000000110   -0.000006461
     51        6          -0.000007749    0.000007573    0.000005947
     52        1           0.000006601    0.000004465    0.000006850
     53        6           0.000011899   -0.000015635    0.000002800
     54        1          -0.000008023    0.000004659   -0.000002678
     55        6           0.000004411    0.000008851   -0.000002352
     56        1          -0.000000465   -0.000003820   -0.000003166
     57        1           0.000004548   -0.000004105    0.000003241
     58        1           0.000003777   -0.000004643    0.000004613
     59        6          -0.000064165   -0.000067977   -0.000068297
     60        1          -0.000007779    0.000017820   -0.000021246
     61        1           0.000075714    0.000062401    0.000079580
     62        1           0.000033615    0.000025218   -0.000013670
     63        6           0.000003617    0.000009531   -0.000009996
     64        1           0.000003995    0.000001602    0.000003982
     65        1          -0.000002272   -0.000001223    0.000000149
     66        1          -0.000003668    0.000000063   -0.000000184
     67        6           0.000001088    0.000010987    0.000007326
     68        1          -0.000005684    0.000001453    0.000002683
     69        1          -0.000004657    0.000001752    0.000003932
     70        1           0.000005335   -0.000002497    0.000003224
     71        6           0.000014459    0.000003708   -0.000005548
     72        1          -0.000005207   -0.000001453   -0.000008946
     73        1          -0.000001480    0.000004519   -0.000006799
     74        1          -0.000003808    0.000003160   -0.000004638
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000093315 RMS     0.000017365

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000176845 RMS     0.000020993
 Search for a local minimum.
 Step number  33 out of a maximum of  444
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    8    9   10   11   12
                                                     13   14   15   16   17
                                                     18   19   20   21   22
                                                     23   24   25   26   27
                                                     28   29   30   31   32
                                                     33
 DE= -6.91D-07 DEPred=-1.86D-06 R= 3.71D-01
 Trust test= 3.71D-01 RLast= 1.36D-01 DXMaxT set to 1.17D-01
 ITU=  0 -1  1 -1  0  1 -1  0  0  1  0  0 -1  0  0  0  0  1  1  1
 ITU=  1  0  1  0  1  1  0  1  1  0  0  1  0
     Eigenvalues ---    0.00002   0.00012   0.00271   0.00442   0.00562
     Eigenvalues ---    0.00605   0.00646   0.00698   0.00766   0.00893
     Eigenvalues ---    0.01013   0.01075   0.01253   0.01273   0.01369
     Eigenvalues ---    0.01400   0.01403   0.01417   0.01509   0.01539
     Eigenvalues ---    0.01619   0.01860   0.01893   0.02178   0.02370
     Eigenvalues ---    0.02470   0.02501   0.02656   0.02989   0.03145
     Eigenvalues ---    0.03269   0.03362   0.03749   0.03813   0.04024
     Eigenvalues ---    0.04089   0.04132   0.04225   0.04379   0.04462
     Eigenvalues ---    0.04505   0.04597   0.04715   0.04774   0.04838
     Eigenvalues ---    0.04870   0.04992   0.05012   0.05120   0.05283
     Eigenvalues ---    0.05325   0.05392   0.05437   0.05449   0.05541
     Eigenvalues ---    0.05599   0.05628   0.05708   0.05797   0.05840
     Eigenvalues ---    0.05889   0.05980   0.06176   0.06541   0.06605
     Eigenvalues ---    0.06916   0.07087   0.07157   0.07189   0.07341
     Eigenvalues ---    0.07529   0.07714   0.07874   0.07946   0.08102
     Eigenvalues ---    0.08182   0.08313   0.08542   0.08804   0.08963
     Eigenvalues ---    0.09171   0.09821   0.09915   0.09936   0.10001
     Eigenvalues ---    0.10049   0.10086   0.10358   0.10420   0.10443
     Eigenvalues ---    0.10495   0.10502   0.10614   0.10707   0.11081
     Eigenvalues ---    0.11268   0.11494   0.11929   0.12125   0.12628
     Eigenvalues ---    0.13103   0.13286   0.14151   0.14538   0.14945
     Eigenvalues ---    0.15153   0.15732   0.15864   0.15967   0.15970
     Eigenvalues ---    0.15992   0.16001   0.16001   0.16002   0.16011
     Eigenvalues ---    0.16020   0.16062   0.16173   0.16266   0.16313
     Eigenvalues ---    0.16387   0.16515   0.17182   0.17911   0.18078
     Eigenvalues ---    0.18631   0.18884   0.19333   0.20795   0.21828
     Eigenvalues ---    0.22321   0.23256   0.23417   0.24030   0.24502
     Eigenvalues ---    0.24592   0.24923   0.25115   0.25349   0.25703
     Eigenvalues ---    0.25782   0.25936   0.26135   0.26236   0.26486
     Eigenvalues ---    0.27058   0.27441   0.27935   0.28066   0.28249
     Eigenvalues ---    0.28595   0.29098   0.29144   0.29511   0.30040
     Eigenvalues ---    0.30245   0.31029   0.32613   0.33164   0.34394
     Eigenvalues ---    0.34788   0.37317   0.37877   0.39250   0.39430
     Eigenvalues ---    0.40584   0.40917   0.41659   0.41938   0.42237
     Eigenvalues ---    0.42550   0.42727   0.44148   0.45002   0.45798
     Eigenvalues ---    0.47340   0.51086   0.51290   0.51358   0.51382
     Eigenvalues ---    0.51385   0.51395   0.51443   0.51516   0.51680
     Eigenvalues ---    0.53032   0.53322   0.53350   0.53366   0.53385
     Eigenvalues ---    0.53400   0.53401   0.53423   0.53439   0.53620
     Eigenvalues ---    0.53741   0.53893   0.54348   0.55068   0.55306
     Eigenvalues ---    0.55418   0.55432   0.55451   0.55472   0.55485
     Eigenvalues ---    0.55500   0.55506   0.55616   0.55634   0.55760
     Eigenvalues ---    0.56016   0.57414   0.69848   0.96980   1.00633
     Eigenvalues ---    1.00978
 Eigenvalue     1 is   2.05D-05 Eigenvector:
                          D26       D24       D25       D22       D21
   1                   -0.54919  -0.54352  -0.54272  -0.12732  -0.12437
                          D23       D17       D16       D14       D15
   1                   -0.11910   0.07953   0.07890   0.07817   0.07773
 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:    33   32   31   30   29   28   27   26   25   24
 RFO step:  Lambda=-3.37531951D-06.
 DIIS inversion failure, remove point  10.
 DIIS inversion failure, remove point   9.
 DIIS inversion failure, remove point   8.
 RFO-DIIS uses    7 points instead of   10
 DidBck=T Rises=F RFO-DIIS coefs:   -0.53757    1.32161   -0.14688    0.05081    1.34860
                  RFO-DIIS coefs:   -2.00000    0.96342    0.00000    0.00000    0.00000
 Iteration  1 RMS(Cart)=  0.00974683 RMS(Int)=  0.00014328
 Iteration  2 RMS(Cart)=  0.00016743 RMS(Int)=  0.00000039
 Iteration  3 RMS(Cart)=  0.00000005 RMS(Int)=  0.00000038
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.84286  -0.00001  -0.00028   0.00025  -0.00003   1.84283
    R2        2.65306   0.00002  -0.00024   0.00031   0.00007   2.65313
    R3        1.84176  -0.00003   0.00001  -0.00010  -0.00009   1.84167
    R4        2.64498  -0.00001   0.00002  -0.00018  -0.00016   2.64481
    R5        2.50421   0.00001   0.00016   0.00012   0.00028   2.50449
    R6        2.83263   0.00003   0.00014  -0.00068  -0.00054   2.83209
    R7        2.65733  -0.00001  -0.00011   0.00115   0.00104   2.65836
    R8        2.64318  -0.00000  -0.00004   0.00043   0.00039   2.64357
    R9        1.84308  -0.00004  -0.00031   0.00004  -0.00027   1.84281
   R10        2.70036  -0.00001   0.00003  -0.00020  -0.00016   2.70019
   R11        2.67617  -0.00009  -0.00083  -0.00017  -0.00100   2.67516
   R12        2.67059   0.00000  -0.00086   0.00188   0.00102   2.67161
   R13        2.66716  -0.00000  -0.00009   0.00028   0.00019   2.66735
   R14        2.63925  -0.00000  -0.00003   0.00022   0.00018   2.63944
   R15        2.63339   0.00000  -0.00003   0.00016   0.00012   2.63351
   R16        2.64532  -0.00000  -0.00007   0.00027   0.00020   2.64552
   R17        2.29355   0.00001   0.00000  -0.00021  -0.00020   2.29335
   R18        2.75659   0.00000  -0.00003   0.00015   0.00012   2.75671
   R19        2.75808  -0.00003   0.00027  -0.00037  -0.00010   2.75798
   R20        2.64980   0.00001   0.00010   0.00050   0.00060   2.65040
   R21        2.07180   0.00000  -0.00003   0.00019   0.00016   2.07196
   R22        2.07758   0.00001   0.00005  -0.00012  -0.00007   2.07751
   R23        2.90440  -0.00002  -0.00005  -0.00012  -0.00017   2.90423
   R24        2.88181  -0.00001   0.00010  -0.00020  -0.00011   2.88170
   R25        2.94066   0.00003  -0.00003  -0.00037  -0.00039   2.94027
   R26        2.88894  -0.00001  -0.00004   0.00027   0.00023   2.88917
   R27        2.92104   0.00003  -0.00028   0.00033   0.00006   2.92109
   R28        2.94668   0.00001  -0.00013  -0.00050  -0.00063   2.94605
   R29        2.07380   0.00000  -0.00002   0.00029   0.00027   2.07406
   R30        2.08792   0.00000   0.00002   0.00008   0.00010   2.08802
   R31        2.88819  -0.00001  -0.00009   0.00028   0.00019   2.88838
   R32        2.10063  -0.00000  -0.00003   0.00016   0.00012   2.10075
   R33        2.89473  -0.00001   0.00001   0.00012   0.00014   2.89486
   R34        2.92450  -0.00001  -0.00003   0.00031   0.00027   2.92477
   R35        2.88763   0.00001   0.00022   0.00005   0.00026   2.88789
   R36        2.08281  -0.00000  -0.00000  -0.00003  -0.00003   2.08278
   R37        2.08346   0.00000  -0.00003   0.00033   0.00030   2.08376
   R38        2.86706   0.00000   0.00015  -0.00010   0.00005   2.86711
   R39        2.87857  -0.00001   0.00009  -0.00018  -0.00009   2.87848
   R40        2.95441   0.00001  -0.00052   0.00051  -0.00001   2.95440
   R41        2.94772  -0.00006  -0.00077   0.00092   0.00015   2.94788
   R42        2.91154  -0.00002   0.00005  -0.00007  -0.00002   2.91152
   R43        2.08187  -0.00000  -0.00002   0.00024   0.00022   2.08209
   R44        2.94322  -0.00000  -0.00013   0.00019   0.00005   2.94328
   R45        2.92548  -0.00001  -0.00018   0.00056   0.00038   2.92586
   R46        2.07165  -0.00000   0.00001   0.00015   0.00015   2.07181
   R47        2.91085   0.00000  -0.00005   0.00030   0.00025   2.91111
   R48        2.91690   0.00006  -0.00012   0.00013   0.00001   2.91691
   R49        2.91895   0.00002   0.00019  -0.00008   0.00011   2.91906
   R50        2.08521   0.00001   0.00030  -0.00007   0.00023   2.08544
   R51        2.93629   0.00002  -0.00051   0.00008  -0.00043   2.93586
   R52        2.07479  -0.00000   0.00000   0.00019   0.00019   2.07498
   R53        2.07822   0.00001   0.00000  -0.00001  -0.00001   2.07821
   R54        2.90315   0.00000   0.00008   0.00008   0.00016   2.90331
   R55        2.07800   0.00000   0.00003   0.00006   0.00008   2.07809
   R56        2.08941   0.00000  -0.00001   0.00011   0.00010   2.08951
   R57        2.07941   0.00000  -0.00000   0.00005   0.00005   2.07946
   R58        2.92764   0.00000  -0.00000   0.00014   0.00014   2.92778
   R59        2.08232   0.00000  -0.00002   0.00014   0.00012   2.08244
   R60        2.09305  -0.00001  -0.00006   0.00037   0.00032   2.09337
   R61        2.08808  -0.00002   0.00016  -0.00012   0.00005   2.08812
   R62        2.08465   0.00001  -0.00005   0.00018   0.00014   2.08478
   R63        2.09524  -0.00000   0.00003  -0.00034  -0.00031   2.09493
   R64        2.08031   0.00000   0.00008  -0.00006   0.00002   2.08033
   R65        2.08084   0.00000  -0.00002   0.00013   0.00011   2.08095
   R66        2.08968  -0.00000  -0.00003   0.00027   0.00025   2.08993
   R67        2.09698   0.00000  -0.00004   0.00027   0.00022   2.09720
   R68        2.07885   0.00001   0.00000   0.00039   0.00039   2.07924
   R69        2.08305   0.00007   0.00049   0.00013   0.00062   2.08367
   R70        2.08741  -0.00004   0.00003   0.00002   0.00005   2.08746
   R71        2.08132   0.00000  -0.00002   0.00014   0.00013   2.08145
   R72        2.09581   0.00000  -0.00005   0.00033   0.00028   2.09609
   R73        2.09752   0.00000  -0.00004   0.00031   0.00027   2.09779
   R74        2.09582  -0.00000  -0.00003   0.00030   0.00027   2.09609
   R75        2.09261   0.00000  -0.00004   0.00038   0.00034   2.09295
   R76        2.08013   0.00000  -0.00000   0.00008   0.00007   2.08020
   R77        2.08172   0.00001   0.00003  -0.00004  -0.00002   2.08171
   R78        2.08690   0.00000  -0.00001   0.00011   0.00010   2.08700
   R79        2.08043  -0.00000   0.00000   0.00004   0.00004   2.08048
    A1        1.84300   0.00002   0.00031   0.00046   0.00077   1.84378
    A2        1.84612  -0.00000   0.00012  -0.00003   0.00009   1.84620
    A3        2.20552   0.00002   0.00021  -0.00021   0.00000   2.20552
    A4        2.01885   0.00000   0.00009  -0.00181  -0.00171   2.01714
    A5        1.84815  -0.00000   0.00099  -0.00121  -0.00022   1.84793
    A6        2.04206  -0.00015   0.00233  -0.00166   0.00068   2.04273
    A7        2.00013   0.00001   0.00008  -0.00031  -0.00023   1.99990
    A8        1.99917   0.00000   0.00008  -0.00005   0.00003   1.99920
    A9        2.10541  -0.00003  -0.00029   0.00066   0.00037   2.10578
   A10        2.04973   0.00003   0.00013  -0.00027  -0.00014   2.04959
   A11        2.08915  -0.00000  -0.00011  -0.00052  -0.00062   2.08853
   A12        1.86877  -0.00000   0.00010  -0.00014  -0.00004   1.86873
   A13        1.83300  -0.00000   0.00018   0.00079   0.00097   1.83397
   A14        1.84562   0.00000   0.00007   0.00029   0.00036   1.84597
   A15        1.93504   0.00000   0.00008  -0.00090  -0.00082   1.93422
   A16        1.92762   0.00001  -0.00010   0.00017   0.00007   1.92769
   A17        2.04129  -0.00001  -0.00028  -0.00012  -0.00040   2.04089
   A18        1.96666  -0.00001  -0.00021  -0.00024  -0.00045   1.96621
   A19        1.94633   0.00001  -0.00000   0.00056   0.00056   1.94689
   A20        1.83746  -0.00000   0.00023  -0.00049  -0.00025   1.83720
   A21        1.80104  -0.00000  -0.00023   0.00058   0.00035   1.80139
   A22        1.94701   0.00001   0.00036   0.00026   0.00061   1.94763
   A23        1.96935  -0.00001  -0.00017  -0.00066  -0.00082   1.96852
   A24        1.89340  -0.00000  -0.00017   0.00002  -0.00015   1.89325
   A25        1.86258   0.00001   0.00022  -0.00029  -0.00007   1.86251
   A26        2.02310  -0.00000  -0.00005   0.00054   0.00049   2.02359
   A27        1.85781   0.00000   0.00005  -0.00038  -0.00033   1.85749
   A28        1.90550  -0.00001  -0.00008   0.00022   0.00014   1.90563
   A29        1.91425   0.00000   0.00005  -0.00021  -0.00016   1.91409
   A30        1.89532  -0.00000   0.00003  -0.00008  -0.00004   1.89527
   A31        1.97181  -0.00000  -0.00007   0.00003  -0.00005   1.97176
   A32        2.06158   0.00000   0.00003   0.00023   0.00025   2.06183
   A33        1.89659   0.00000   0.00010  -0.00022  -0.00012   1.89647
   A34        1.88012   0.00000   0.00002  -0.00005  -0.00003   1.88009
   A35        1.74909  -0.00000  -0.00011   0.00007  -0.00003   1.74905
   A36        2.08044  -0.00001  -0.00016  -0.00019  -0.00035   2.08009
   A37        2.06624  -0.00000   0.00001  -0.00001   0.00000   2.06625
   A38        2.13487   0.00001   0.00015   0.00026   0.00041   2.13528
   A39        1.86072   0.00000  -0.00005  -0.00013  -0.00018   1.86054
   A40        1.94340  -0.00000   0.00002   0.00019   0.00021   1.94362
   A41        1.91599  -0.00000   0.00011  -0.00027  -0.00015   1.91584
   A42        1.91887  -0.00000  -0.00012   0.00143   0.00131   1.92018
   A43        1.90416  -0.00000  -0.00000  -0.00092  -0.00092   1.90324
   A44        1.91956   0.00001   0.00003  -0.00032  -0.00029   1.91927
   A45        1.89670   0.00001  -0.00017   0.00045   0.00027   1.89697
   A46        1.87101  -0.00000   0.00071  -0.00051   0.00020   1.87121
   A47        1.87280  -0.00004  -0.00029  -0.00044  -0.00073   1.87207
   A48        1.95891  -0.00000  -0.00000  -0.00067  -0.00067   1.95824
   A49        1.89435  -0.00000  -0.00071   0.00071  -0.00000   1.89435
   A50        1.96693   0.00003   0.00046   0.00046   0.00091   1.96784
   A51        1.81165  -0.00002   0.00004  -0.00007  -0.00003   1.81162
   A52        1.85894   0.00003   0.00004   0.00092   0.00096   1.85990
   A53        1.91606  -0.00001  -0.00032  -0.00000  -0.00032   1.91574
   A54        1.96630  -0.00001  -0.00014  -0.00038  -0.00052   1.96578
   A55        1.96731   0.00002   0.00003  -0.00009  -0.00005   1.96725
   A56        1.93589  -0.00001   0.00031  -0.00029   0.00002   1.93591
   A57        1.80187   0.00000   0.00018  -0.00004   0.00014   1.80201
   A58        2.04630  -0.00001   0.00034  -0.00060  -0.00027   2.04603
   A59        2.11203   0.00001  -0.00037   0.00023  -0.00014   2.11189
   A60        1.85916   0.00000  -0.00011   0.00001  -0.00010   1.85906
   A61        1.78423  -0.00001  -0.00006   0.00052   0.00046   1.78470
   A62        1.82742  -0.00000  -0.00001   0.00002   0.00002   1.82744
   A63        1.94763   0.00003   0.00053  -0.00085  -0.00031   1.94731
   A64        1.92674  -0.00001  -0.00017   0.00061   0.00044   1.92718
   A65        1.75067  -0.00000   0.00018   0.00124   0.00142   1.75210
   A66        1.95254  -0.00001  -0.00033  -0.00008  -0.00041   1.95213
   A67        1.92173  -0.00001  -0.00039   0.00011  -0.00028   1.92145
   A68        1.95553   0.00001   0.00024  -0.00093  -0.00070   1.95483
   A69        1.86877   0.00001  -0.00006  -0.00031  -0.00037   1.86840
   A70        1.88397  -0.00001  -0.00045   0.00002  -0.00043   1.88354
   A71        1.91676  -0.00000   0.00047   0.00051   0.00098   1.91774
   A72        1.94063  -0.00001   0.00014   0.00088   0.00103   1.94166
   A73        1.89285  -0.00002   0.00042  -0.00044  -0.00002   1.89283
   A74        1.95878   0.00003  -0.00051  -0.00063  -0.00114   1.95764
   A75        1.96253  -0.00013   0.00374  -0.00367   0.00007   1.96259
   A76        1.88840  -0.00000  -0.00085  -0.00001  -0.00086   1.88753
   A77        1.89451   0.00011  -0.00204   0.00419   0.00214   1.89665
   A78        1.77645  -0.00001  -0.00094   0.00089  -0.00004   1.77641
   A79        2.02932   0.00003   0.00007   0.00018   0.00024   2.02956
   A80        1.90482   0.00000  -0.00005  -0.00191  -0.00196   1.90286
   A81        1.97013  -0.00001  -0.00007   0.00030   0.00023   1.97036
   A82        1.92246   0.00000   0.00002   0.00049   0.00051   1.92297
   A83        1.83835   0.00000  -0.00006   0.00009   0.00003   1.83839
   A84        1.85630   0.00000   0.00003   0.00036   0.00039   1.85669
   A85        1.94181   0.00000  -0.00004  -0.00026  -0.00030   1.94152
   A86        1.93643  -0.00000   0.00012  -0.00103  -0.00090   1.93553
   A87        1.94736   0.00000  -0.00003  -0.00032  -0.00036   1.94700
   A88        1.94011  -0.00001   0.00006   0.00024   0.00030   1.94041
   A89        1.92528   0.00000  -0.00013   0.00014   0.00001   1.92529
   A90        1.90302   0.00000   0.00008  -0.00040  -0.00032   1.90269
   A91        1.87791   0.00000   0.00005   0.00015   0.00021   1.87811
   A92        1.86736  -0.00000  -0.00003   0.00021   0.00017   1.86753
   A93        1.77064  -0.00000   0.00014  -0.00043  -0.00029   1.77035
   A94        1.94283  -0.00000   0.00004   0.00001   0.00005   1.94288
   A95        1.95280  -0.00000  -0.00025   0.00049   0.00024   1.95304
   A96        1.95555   0.00000   0.00005  -0.00041  -0.00036   1.95519
   A97        1.94143   0.00000   0.00016  -0.00009   0.00007   1.94149
   A98        1.89912  -0.00000  -0.00012   0.00039   0.00026   1.89938
   A99        1.91042  -0.00000   0.00046  -0.00048  -0.00002   1.91040
   A100       1.93546  -0.00004   0.00022  -0.00069  -0.00048   1.93499
   A101       1.92455   0.00000   0.00022  -0.00014   0.00008   1.92463
   A102       1.90751   0.00004  -0.00128   0.00013  -0.00115   1.90636
   A103       1.90267  -0.00001   0.00016   0.00021   0.00037   1.90304
   A104       1.88274   0.00000   0.00020   0.00100   0.00120   1.88394
   A105       1.84954  -0.00001  -0.00008   0.00037   0.00029   1.84983
   A106       1.96542   0.00001   0.00004  -0.00026  -0.00022   1.96520
   A107       1.88526   0.00000   0.00006   0.00008   0.00014   1.88540
   A108       1.96234   0.00000   0.00009  -0.00041  -0.00031   1.96203
   A109       1.91678  -0.00000  -0.00009   0.00011   0.00003   1.91681
   A110       1.88311  -0.00000  -0.00003   0.00013   0.00010   1.88321
   A111       1.97855  -0.00001  -0.00020   0.00033   0.00013   1.97868
   A112       1.92137  -0.00002   0.00009   0.00086   0.00095   1.92232
   A113       1.87593   0.00001   0.00007  -0.00080  -0.00073   1.87520
   A114       1.92025   0.00003   0.00057  -0.00018   0.00038   1.92063
   A115       1.88875  -0.00000  -0.00021  -0.00015  -0.00035   1.88839
   A116       1.87537  -0.00000  -0.00035  -0.00012  -0.00047   1.87490
   A117       1.87463   0.00001  -0.00013   0.00242   0.00229   1.87692
   A118       1.93813  -0.00001   0.00035  -0.00272  -0.00238   1.93576
   A119       1.90944  -0.00000  -0.00016   0.00057   0.00041   1.90985
   A120       2.03864   0.00001   0.00008  -0.00042  -0.00034   2.03829
   A121       1.83768  -0.00000  -0.00005  -0.00006  -0.00012   1.83757
   A122       1.86025  -0.00000  -0.00012   0.00038   0.00026   1.86051
   A123       1.93173  -0.00001   0.00003  -0.00010  -0.00007   1.93165
   A124       1.72587   0.00001   0.00001  -0.00026  -0.00026   1.72561
   A125       1.95898   0.00000   0.00010  -0.00035  -0.00025   1.95873
   A126       2.05653  -0.00000   0.00001   0.00020   0.00021   2.05674
   A127       1.87791  -0.00000  -0.00011   0.00068   0.00057   1.87848
   A128       1.91163  -0.00000  -0.00001  -0.00029  -0.00030   1.91133
   A129       1.87405   0.00001   0.00012  -0.00025  -0.00013   1.87392
   A130       1.94899  -0.00000   0.00003  -0.00008  -0.00005   1.94895
   A131       1.94337  -0.00001  -0.00000   0.00007   0.00007   1.94343
   A132       1.89703  -0.00000  -0.00007  -0.00004  -0.00011   1.89692
   A133       1.89745  -0.00000   0.00001   0.00008   0.00008   1.89753
   A134       1.90166   0.00000  -0.00009   0.00021   0.00013   1.90178
   A135       1.86002   0.00008   0.00009   0.00173   0.00183   1.86185
   A136       1.95851  -0.00018   0.00210  -0.00469  -0.00259   1.95591
   A137       1.93863   0.00003  -0.00003   0.00065   0.00062   1.93925
   A138       1.91074   0.00004  -0.00139   0.00033  -0.00106   1.90968
   A139       1.89812   0.00001   0.00100  -0.00069   0.00031   1.89843
   A140       1.89675   0.00002  -0.00176   0.00270   0.00094   1.89768
   A141       1.87623   0.00001   0.00011  -0.00018  -0.00007   1.87616
   A142       1.96615  -0.00000  -0.00004  -0.00001  -0.00005   1.96610
   A143       1.94712  -0.00001  -0.00003   0.00006   0.00003   1.94715
   A144       1.88918  -0.00000  -0.00002   0.00008   0.00006   1.88924
   A145       1.89817  -0.00000   0.00000  -0.00001  -0.00001   1.89816
   A146       1.88528   0.00000  -0.00003   0.00006   0.00004   1.88531
   A147       1.94289  -0.00001  -0.00008   0.00053   0.00045   1.94334
   A148       1.96192  -0.00001   0.00002  -0.00077  -0.00076   1.96117
   A149       1.87240   0.00001   0.00014   0.00016   0.00030   1.87270
   A150       1.89392   0.00000  -0.00002  -0.00023  -0.00025   1.89367
   A151       1.89782  -0.00000  -0.00003   0.00020   0.00017   1.89799
   A152       1.89333  -0.00000  -0.00002   0.00014   0.00012   1.89345
   A153       1.92383  -0.00000  -0.00002   0.00009   0.00007   1.92389
   A154       1.91389  -0.00000   0.00004  -0.00019  -0.00014   1.91375
   A155       1.94500   0.00001   0.00007  -0.00030  -0.00024   1.94477
   A156       1.89222   0.00000  -0.00000   0.00019   0.00019   1.89241
   A157       1.89385  -0.00000  -0.00009   0.00032   0.00023   1.89408
   A158       1.89398   0.00000  -0.00000  -0.00009  -0.00009   1.89389
    D1        2.52332   0.00000  -0.00195   0.00395   0.00200   2.52532
    D2        0.40240  -0.00000  -0.00226   0.00480   0.00254   0.40493
    D3       -1.71468  -0.00002  -0.00303   0.00478   0.00175  -1.71293
    D4        0.96627   0.00001  -0.00140   0.00010  -0.00131   0.96496
    D5       -1.19298  -0.00001  -0.00207  -0.00056  -0.00263  -1.19561
    D6        3.05270   0.00000  -0.00174  -0.00042  -0.00216   3.05054
    D7       -2.91034  -0.00001  -0.00036   0.00203   0.00167  -2.90867
    D8        0.29121  -0.00001  -0.00038   0.00091   0.00054   0.29174
    D9        1.66627   0.00000   0.00006   0.00055   0.00061   1.66688
   D10       -0.51660   0.00000   0.00022   0.00083   0.00105  -0.51555
   D11       -2.58189  -0.00000  -0.00008   0.00100   0.00093  -2.58096
   D12       -2.59007  -0.00000  -0.00134   0.02681   0.02547  -2.56460
   D13        1.44457  -0.00001  -0.00160   0.02749   0.02589   1.47047
   D14       -0.60397  -0.00000  -0.00156   0.02829   0.02673  -0.57724
   D15        1.03705  -0.00001  -0.00114   0.02803   0.02689   1.06393
   D16       -1.09193  -0.00000  -0.00107   0.02850   0.02742  -1.06450
   D17        3.11139  -0.00001  -0.00115   0.02868   0.02753   3.13892
   D18        3.13940  -0.00001  -0.00571   0.00608   0.00037   3.13977
   D19       -1.06481  -0.00001  -0.00583   0.00603   0.00019  -1.06462
   D20        1.03229  -0.00001  -0.00561   0.00622   0.00061   1.03290
   D21       -1.60997   0.00013   0.01609  -0.01802  -0.00193  -1.61190
   D22        0.33808   0.00005   0.01641  -0.01885  -0.00244   0.33564
   D23        2.40305   0.00011   0.01474  -0.01881  -0.00408   2.39898
   D24       -3.10291  -0.00005   0.07413  -0.06779   0.00634  -3.09657
   D25        1.08900  -0.00004   0.07457  -0.06660   0.00797   1.09697
   D26       -1.03810   0.00003   0.07537  -0.06723   0.00815  -1.02995
   D27        2.73816  -0.00000  -0.00030   0.00051   0.00021   2.73837
   D28       -1.39284  -0.00000  -0.00022   0.00010  -0.00012  -1.39297
   D29        0.68485   0.00000  -0.00019   0.00015  -0.00004   0.68481
   D30       -3.11691  -0.00000  -0.00010  -0.00014  -0.00024  -3.11716
   D31        1.08656  -0.00000  -0.00013  -0.00011  -0.00025   1.08631
   D32       -1.03732   0.00000  -0.00005  -0.00023  -0.00028  -1.03760
   D33        0.97534  -0.00000  -0.00041   0.00235   0.00194   0.97728
   D34        3.08065  -0.00000  -0.00031   0.00203   0.00173   3.08238
   D35       -1.17058  -0.00001  -0.00049   0.00232   0.00183  -1.16875
   D36       -2.99567  -0.00000  -0.00020  -0.00211  -0.00231  -2.99799
   D37        1.20960  -0.00001  -0.00021  -0.00186  -0.00207   1.20753
   D38       -0.92049  -0.00000  -0.00012  -0.00213  -0.00225  -0.92274
   D39       -0.65029  -0.00000   0.00079  -0.00346  -0.00267  -0.65296
   D40       -2.64581  -0.00001   0.00071  -0.00289  -0.00218  -2.64799
   D41        1.49988  -0.00002   0.00051  -0.00276  -0.00225   1.49763
   D42        2.78817   0.00000   0.00180  -0.00291  -0.00111   2.78706
   D43        0.79265  -0.00000   0.00171  -0.00234  -0.00063   0.79203
   D44       -1.34485  -0.00001   0.00152  -0.00221  -0.00069  -1.34554
   D45       -0.34968  -0.00003  -0.00040   0.00012  -0.00028  -0.34997
   D46        1.71654  -0.00003   0.00036  -0.00063  -0.00026   1.71628
   D47       -2.38107   0.00001   0.00043   0.00001   0.00044  -2.38063
   D48        2.48840  -0.00003  -0.00139  -0.00039  -0.00178   2.48661
   D49       -1.72856  -0.00003  -0.00063  -0.00114  -0.00177  -1.73033
   D50        0.45701   0.00001  -0.00056  -0.00050  -0.00107   0.45595
   D51        1.24138  -0.00001   0.00068  -0.00033   0.00036   1.24174
   D52       -2.87336  -0.00001   0.00062  -0.00023   0.00039  -2.87297
   D53       -0.68674  -0.00001   0.00040  -0.00142  -0.00103  -0.68777
   D54       -1.60622   0.00000   0.00172   0.00001   0.00172  -1.60450
   D55        0.56222   0.00000   0.00165   0.00010   0.00175   0.56398
   D56        2.74884  -0.00000   0.00143  -0.00109   0.00034   2.74918
   D57       -0.57728   0.00001  -0.00025  -0.00024  -0.00049  -0.57777
   D58       -2.58114  -0.00001  -0.00025  -0.00112  -0.00137  -2.58250
   D59        1.49492  -0.00000  -0.00059  -0.00033  -0.00092   1.49400
   D60        1.43539   0.00001   0.00000  -0.00039  -0.00039   1.43500
   D61       -0.56846  -0.00001   0.00000  -0.00127  -0.00127  -0.56973
   D62       -2.77559  -0.00000  -0.00034  -0.00048  -0.00082  -2.77641
   D63       -2.61677   0.00001  -0.00031  -0.00110  -0.00141  -2.61818
   D64        1.66256  -0.00000  -0.00031  -0.00197  -0.00228   1.66028
   D65       -0.54457   0.00000  -0.00065  -0.00119  -0.00184  -0.54640
   D66        0.70720   0.00001   0.00003   0.00066   0.00069   0.70789
   D67       -1.44692   0.00000  -0.00002   0.00098   0.00096  -1.44596
   D68        2.73935   0.00000   0.00001   0.00101   0.00102   2.74037
   D69       -1.30880   0.00000  -0.00007   0.00058   0.00050  -1.30829
   D70        2.82026  -0.00000  -0.00012   0.00090   0.00078   2.82104
   D71        0.72334  -0.00000  -0.00009   0.00093   0.00084   0.72418
   D72        2.73978   0.00000   0.00015   0.00179   0.00195   2.74172
   D73        0.58566  -0.00000   0.00010   0.00212   0.00222   0.58787
   D74       -1.51126  -0.00000   0.00013   0.00214   0.00228  -1.50898
   D75        2.86142  -0.00000  -0.00086  -0.00033  -0.00118   2.86024
   D76        0.82414  -0.00000  -0.00102   0.00001  -0.00102   0.82313
   D77       -1.44456  -0.00000  -0.00099   0.00043  -0.00055  -1.44511
   D78       -1.40577  -0.00000  -0.00128   0.00061  -0.00066  -1.40644
   D79        2.84014  -0.00000  -0.00144   0.00095  -0.00050   2.83964
   D80        0.57144  -0.00000  -0.00141   0.00137  -0.00004   0.57140
   D81        0.73562  -0.00001  -0.00133  -0.00018  -0.00151   0.73411
   D82       -1.30166  -0.00001  -0.00150   0.00015  -0.00134  -1.30301
   D83        2.71282  -0.00001  -0.00146   0.00058  -0.00088   2.71194
   D84        3.02978   0.00002  -0.00037  -0.00032  -0.00069   3.02908
   D85        0.84970  -0.00001  -0.00070   0.00039  -0.00031   0.84939
   D86       -1.31813   0.00001  -0.00011   0.00101   0.00090  -1.31723
   D87        0.92815   0.00001  -0.00012  -0.00123  -0.00135   0.92681
   D88       -1.25192  -0.00002  -0.00045  -0.00052  -0.00096  -1.25289
   D89        2.86343   0.00000   0.00014   0.00011   0.00024   2.86367
   D90       -1.19086   0.00001   0.00003  -0.00093  -0.00090  -1.19176
   D91        2.91225  -0.00001  -0.00029  -0.00022  -0.00051   2.91173
   D92        0.74441   0.00001   0.00029   0.00041   0.00070   0.74511
   D93        2.90998  -0.00001  -0.00012   0.00059   0.00047   2.91046
   D94       -1.26729   0.00002  -0.00127  -0.00000  -0.00127  -1.26857
   D95        0.81693  -0.00000  -0.00074   0.00071  -0.00002   0.81691
   D96       -1.25774  -0.00002  -0.00050   0.00094   0.00044  -1.25730
   D97        0.84817   0.00001  -0.00165   0.00035  -0.00131   0.84686
   D98        2.93239  -0.00001  -0.00112   0.00106  -0.00006   2.93233
   D99        0.84610  -0.00001  -0.00031   0.00128   0.00097   0.84707
   D100       2.95201   0.00002  -0.00146   0.00068  -0.00078   2.95123
   D101      -1.24696   0.00000  -0.00092   0.00140   0.00047  -1.24648
   D102       1.17890  -0.00000  -0.00045  -0.00152  -0.00197   1.17693
   D103      -2.91464  -0.00000  -0.00003  -0.00346  -0.00349  -2.91813
   D104      -0.85492  -0.00000  -0.00018  -0.00326  -0.00345  -0.85837
   D105      -0.95960   0.00001  -0.00055  -0.00107  -0.00162  -0.96122
   D106       1.23005   0.00001  -0.00014  -0.00300  -0.00314   1.22691
   D107      -2.99342   0.00001  -0.00028  -0.00281  -0.00309  -2.99651
   D108      -2.97775   0.00001  -0.00039  -0.00155  -0.00194  -2.97969
   D109      -0.78811   0.00001   0.00003  -0.00348  -0.00346  -0.79156
   D110       1.27161   0.00001  -0.00012  -0.00329  -0.00341   1.26820
   D111      -1.02655   0.00001   0.00016   0.00059   0.00075  -1.02580
   D112      -3.10846   0.00001   0.00016   0.00042   0.00057  -3.10789
   D113       1.07731   0.00001   0.00008   0.00085   0.00093   1.07825
   D114       1.11726  -0.00000  -0.00017   0.00119   0.00103   1.11829
   D115      -0.96465  -0.00000  -0.00018   0.00102   0.00084  -0.96380
   D116      -3.06205  -0.00000  -0.00025   0.00145   0.00120  -3.06085
   D117      -3.13652  -0.00001  -0.00013   0.00075   0.00062  -3.13590
   D118       1.06475  -0.00000  -0.00014   0.00058   0.00044   1.06519
   D119      -1.03266  -0.00001  -0.00021   0.00101   0.00080  -1.03186
   D120       3.06847   0.00000  -0.00035   0.00124   0.00089   3.06936
   D121      -1.13171   0.00000  -0.00020   0.00053   0.00033  -1.13138
   D122       0.99743  -0.00000  -0.00051   0.00138   0.00087   0.99830
   D123      -1.11013  -0.00000  -0.00028   0.00100   0.00072  -1.10941
   D124       0.97287   0.00000  -0.00013   0.00029   0.00016   0.97303
   D125       3.10201  -0.00000  -0.00044   0.00114   0.00070   3.10272
   D126       0.85844   0.00000  -0.00027   0.00091   0.00063   0.85907
   D127       2.94144   0.00000  -0.00012   0.00019   0.00007   2.94152
   D128      -1.21260  -0.00000  -0.00043   0.00104   0.00061  -1.21199
   D129      -0.89721   0.00000   0.00006  -0.00039  -0.00033  -0.89754
   D130      -3.06732   0.00000   0.00004  -0.00043  -0.00039  -3.06771
   D131       1.20118  -0.00000   0.00001   0.00017   0.00018   1.20136
   D132      -3.05076  -0.00000  -0.00002  -0.00040  -0.00043  -3.05118
   D133       1.06232  -0.00000  -0.00005  -0.00045  -0.00049   1.06183
   D134      -0.95237  -0.00000  -0.00008   0.00015   0.00008  -0.95229
   D135       1.25119  -0.00000  -0.00010  -0.00017  -0.00027   1.25092
   D136      -0.91891  -0.00000  -0.00012  -0.00022  -0.00034  -0.91925
   D137      -2.93360  -0.00001  -0.00015   0.00038   0.00023  -2.93337
   D138       1.56910   0.00000   0.00032  -0.00099  -0.00067   1.56843
   D139      -0.52173   0.00001   0.00042  -0.00187  -0.00145  -0.52318
   D140      -2.66230  -0.00001   0.00104  -0.00142  -0.00038  -2.66268
   D141      -1.51056   0.00000   0.00031  -0.00213  -0.00182  -1.51238
   D142       2.68180   0.00001   0.00042  -0.00301  -0.00259   2.67920
   D143       0.54123  -0.00002   0.00103  -0.00256  -0.00152   0.53971
   D144       1.17314   0.00000   0.00031  -0.00063  -0.00032   1.17282
   D145      -0.95523   0.00000   0.00019  -0.00006   0.00013  -0.95510
   D146      -3.02372   0.00001   0.00028  -0.00056  -0.00028  -3.02400
   D147      -3.05183  -0.00000   0.00019   0.00023   0.00042  -3.05141
   D148       1.10298  -0.00000   0.00007   0.00081   0.00088   1.10385
   D149      -0.96551   0.00000   0.00015   0.00031   0.00046  -0.96505
   D150      -0.95473  -0.00000   0.00013  -0.00021  -0.00007  -0.95481
   D151      -3.08311  -0.00000   0.00001   0.00037   0.00038  -3.08273
   D152       1.13159   0.00000   0.00010  -0.00013  -0.00004   1.13155
   D153       0.83428   0.00001   0.00028   0.00381   0.00409   0.83837
   D154      -1.32317  -0.00000   0.00009   0.00317   0.00326  -1.31991
   D155       2.91260  -0.00000   0.00021   0.00322   0.00342   2.91602
   D156      -1.19882   0.00001   0.00027   0.00465   0.00492  -1.19390
   D157       2.92691  -0.00000   0.00009   0.00400   0.00409   2.93101
   D158       0.87950  -0.00000   0.00020   0.00405   0.00425   0.88375
   D159       2.97838   0.00001   0.00041   0.00366   0.00407   2.98244
   D160       0.82093  -0.00000   0.00022   0.00302   0.00324   0.82416
   D161      -1.22649  -0.00000   0.00033   0.00307   0.00340  -1.22309
   D162      -0.84067   0.00002  -0.00125   0.00096  -0.00029  -0.84096
   D163       1.13440   0.00001  -0.00126   0.00123  -0.00003   1.13437
   D164      -2.92492   0.00002  -0.00107   0.00057  -0.00050  -2.92542
   D165      -2.92200   0.00001  -0.00149   0.00113  -0.00036  -2.92237
   D166      -0.94694   0.00000  -0.00150   0.00140  -0.00010  -0.94703
   D167       1.27692   0.00001  -0.00131   0.00074  -0.00057   1.27635
   D168       1.21600  -0.00001  -0.00090   0.00037  -0.00053   1.21546
   D169      -3.09212  -0.00002  -0.00090   0.00063  -0.00027  -3.09239
   D170      -0.86826  -0.00001  -0.00071  -0.00003  -0.00074  -0.86901
   D171       1.24241  -0.00006  -0.00177  -0.00296  -0.00472   1.23768
   D172      -0.77435   0.00000  -0.00186  -0.00187  -0.00372  -0.77808
   D173      -2.84177  -0.00001  -0.00120  -0.00022  -0.00142  -2.84318
   D174      -2.99406  -0.00007  -0.00250  -0.00230  -0.00480  -2.99885
   D175       1.27237  -0.00001  -0.00259  -0.00121  -0.00380   1.26857
   D176      -0.79504  -0.00002  -0.00193   0.00044  -0.00149  -0.79654
   D177      -0.81320  -0.00006  -0.00271  -0.00232  -0.00503  -0.81823
   D178      -2.82996   0.00001  -0.00280  -0.00123  -0.00403  -2.83399
   D179       1.38581   0.00000  -0.00214   0.00041  -0.00172   1.38409
   D180       1.60587  -0.00001   0.00054  -0.00005   0.00049   1.60636
   D181      -2.71028  -0.00001   0.00057  -0.00034   0.00023  -2.71005
   D182      -0.54030  -0.00001   0.00047   0.00000   0.00047  -0.53983
   D183      -0.40434   0.00000   0.00067   0.00008   0.00076  -0.40358
   D184       1.56270   0.00001   0.00071  -0.00020   0.00050   1.56320
   D185      -2.55051   0.00000   0.00061   0.00014   0.00074  -2.54976
   D186      -2.62765   0.00001   0.00058   0.00091   0.00149  -2.62616
   D187      -0.66061   0.00001   0.00061   0.00062   0.00123  -0.65938
   D188       1.50937   0.00001   0.00051   0.00096   0.00147   1.51084
   D189      -0.38689  -0.00000  -0.00053   0.00117   0.00065  -0.38625
   D190       1.68508  -0.00000  -0.00052   0.00216   0.00164   1.68672
   D191      -2.50891  -0.00000  -0.00040   0.00126   0.00086  -2.50806
   D192      -2.39271  -0.00000  -0.00087   0.00156   0.00069  -2.39202
   D193      -0.32074  -0.00000  -0.00087   0.00255   0.00169  -0.31905
   D194       1.76845  -0.00000  -0.00074   0.00164   0.00090   1.76935
   D195       2.00841   0.00001  -0.00076   0.00097   0.00021   2.00862
   D196      -2.20280   0.00000  -0.00076   0.00196   0.00120  -2.20160
   D197      -0.11361   0.00000  -0.00063   0.00105   0.00042  -0.11319
   D198       2.98765  -0.00001   0.00066  -0.00129  -0.00063   2.98702
   D199       0.90853  -0.00000   0.00061  -0.00108  -0.00046   0.90807
   D200      -1.24457   0.00000   0.00077  -0.00191  -0.00115  -1.24572
   D201      -1.30919  -0.00000   0.00066  -0.00082  -0.00017  -1.30936
   D202       2.89488   0.00000   0.00061  -0.00062  -0.00000   2.89488
   D203       0.74178   0.00000   0.00077  -0.00145  -0.00068   0.74110
   D204       0.62743  -0.00000   0.00051  -0.00062  -0.00011   0.62732
   D205      -1.45169   0.00000   0.00047  -0.00041   0.00006  -1.45163
   D206       2.67840   0.00000   0.00063  -0.00125  -0.00062   2.67778
   D207      -0.96199   0.00001  -0.00009  -0.00155  -0.00164  -0.96363
   D208       1.18764   0.00000   0.00002  -0.00174  -0.00173   1.18591
   D209      -3.07612   0.00000   0.00005  -0.00163  -0.00158  -3.07770
   D210       1.09211  -0.00000  -0.00058  -0.00123  -0.00181   1.09029
   D211      -3.04144  -0.00001  -0.00048  -0.00142  -0.00190  -3.04334
   D212      -1.02202  -0.00001  -0.00045  -0.00130  -0.00175  -1.02377
   D213      -3.02939   0.00002  -0.00084  -0.00175  -0.00259  -3.03198
   D214      -0.87976   0.00001  -0.00073  -0.00194  -0.00267  -0.88243
   D215       1.13967   0.00001  -0.00070  -0.00182  -0.00253   1.13714
   D216       1.03491  -0.00000   0.00019   0.00074   0.00093   1.03584
   D217      -1.08792   0.00002   0.00044   0.00182   0.00225  -1.08566
   D218       3.14133  -0.00001   0.00083   0.00042   0.00125  -3.14061
   D219      -1.00995   0.00000   0.00045   0.00061   0.00106  -1.00889
   D220      -3.13278   0.00002   0.00070   0.00168   0.00238  -3.13040
   D221       1.09646  -0.00000   0.00109   0.00028   0.00138   1.09784
   D222      -3.13365   0.00001   0.00016   0.00099   0.00116  -3.13250
   D223       1.02670   0.00003   0.00041   0.00207   0.00248   1.02918
   D224      -1.02724   0.00000   0.00081   0.00067   0.00147  -1.02577
   D225      -1.12067   0.00000   0.00154  -0.00340  -0.00186  -1.12253
   D226       1.03919  -0.00001   0.00195  -0.00218  -0.00023   1.03896
   D227       3.08343   0.00000   0.00172  -0.00251  -0.00079   3.08264
   D228       0.91607  -0.00000   0.00197  -0.00374  -0.00177   0.91430
   D229       3.07592  -0.00001   0.00238  -0.00252  -0.00013   3.07579
   D230      -1.16302  -0.00000   0.00216  -0.00285  -0.00069  -1.16371
   D231       3.06685  -0.00000   0.00211  -0.00336  -0.00124   3.06561
   D232      -1.05647  -0.00001   0.00252  -0.00213   0.00039  -1.05608
   D233       0.98777  -0.00000   0.00230  -0.00247  -0.00017   0.98760
   D234       2.33642  -0.00006   0.00633  -0.00179   0.00454   2.34097
   D235      -1.83913  -0.00006   0.00621  -0.00274   0.00347  -1.83566
   D236       0.22729  -0.00004   0.00580  -0.00184   0.00396   0.23126
   D237       0.10362   0.00000   0.00293  -0.00059   0.00235   0.10596
   D238       2.21125   0.00000   0.00281  -0.00154   0.00127   2.21252
   D239      -2.00552   0.00002   0.00241  -0.00064   0.00177  -2.00375
   D240      -1.89222  -0.00000   0.00412  -0.00049   0.00362  -1.88859
   D241       0.21541  -0.00000   0.00399  -0.00144   0.00255   0.21797
   D242       2.28184   0.00002   0.00359  -0.00054   0.00304   2.28488
   D243      -0.45536  -0.00000   0.00051  -0.00112  -0.00061  -0.45597
   D244      -2.52928  -0.00000   0.00036  -0.00070  -0.00033  -2.52961
   D245       1.62382  -0.00001   0.00037  -0.00084  -0.00047   1.62336
   D246      -2.59567   0.00000   0.00065  -0.00140  -0.00074  -2.59642
   D247       1.61359   0.00000   0.00050  -0.00097  -0.00047   1.61312
   D248      -0.51649  -0.00000   0.00051  -0.00111  -0.00060  -0.51709
   D249       1.62455  -0.00000   0.00057  -0.00102  -0.00046   1.62409
   D250      -0.44937  -0.00000   0.00042  -0.00060  -0.00018  -0.44955
   D251      -2.57945  -0.00000   0.00042  -0.00074  -0.00032  -2.57977
   D252      -1.75780   0.00001   0.00040  -0.00191  -0.00152  -1.75931
   D253       0.33015   0.00000   0.00038  -0.00191  -0.00153   0.32863
   D254       2.44645  -0.00000   0.00032  -0.00194  -0.00162   2.44482
   D255       2.55870   0.00001   0.00028  -0.00162  -0.00134   2.55736
   D256      -1.63653   0.00000   0.00027  -0.00161  -0.00135  -1.63788
   D257       0.47976   0.00000   0.00020  -0.00164  -0.00145   0.47831
   D258       0.39621   0.00000   0.00019  -0.00130  -0.00111   0.39510
   D259       2.48416  -0.00000   0.00018  -0.00130  -0.00112   2.48304
   D260      -1.68273  -0.00000   0.00011  -0.00133  -0.00122  -1.68395
         Item               Value     Threshold  Converged?
 Maximum Force            0.000177     0.000450     YES
 RMS     Force            0.000021     0.000300     YES
 Maximum Displacement     0.113913     0.001800     NO 
 RMS     Displacement     0.009756     0.001200     NO 
 Predicted change in Energy=-1.108010D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C25H39NO9
 Framework group  C1[X(C25H39NO9)]
 Deg. of freedom   216
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -0.330170   -2.503782    1.475550
      2          1           0       -0.966467   -3.094112    1.031007
      3          8           0        5.281265   -1.093443   -0.817643
      4          1           0        5.381471   -0.900352    0.132336
      5          8           0        2.176114    0.657748    1.614185
      6          8           0        0.778622    3.391951   -0.177024
      7          8           0       -1.763631   -2.589804   -0.728285
      8          1           0       -0.987451   -2.765553   -1.291864
      9          8           0        0.875286   -2.521738   -1.216047
     10          8           0       -4.643693    0.303140    1.205043
     11          8           0       -3.872831   -0.504456   -1.898148
     12          8           0        4.185640   -0.212337    1.565188
     13          7           0       -0.065962   -0.192363    1.518073
     14          6           0       -2.803535   -1.060156    0.696461
     15          1           0       -3.615491   -1.582599    0.176894
     16          1           0       -2.686318   -1.541209    1.678025
     17          6           0        0.782520    1.009790   -0.414678
     18          6           0       -0.433805   -0.240234    2.928908
     19          1           0       -1.344793   -0.843875    3.030529
     20          1           0       -0.707212    0.789681    3.221137
     21          6           0       -2.809975    0.361439   -1.647804
     22          1           0       -2.678049    1.024945   -2.529941
     23          6           0        3.182077    0.098060    0.957478
     24          6           0        2.954776    2.463477   -0.657668
     25          1           0        3.185609    2.621016    0.408472
     26          1           0        3.319920    3.354971   -1.194140
     27          6           0       -0.241708   -1.362114    0.663196
     28          6           0       -1.558866   -1.288080   -0.175757
     29          6           0       -0.651887    1.050824   -1.016084
     30          1           0       -0.490551    1.460285   -2.026164
     31          6           0        0.779270    0.848104    1.105631
     32          1           0        0.507815    1.779050    1.617142
     33          6           0        3.061872   -0.060600   -0.557710
     34          6           0        1.030758   -1.523221   -0.224676
     35          1           0        1.773778   -1.880110    0.509089
     36          6           0       -1.689503    1.981783   -0.321446
     37          1           0       -1.427843    2.210952    0.720041
     38          1           0       -1.745111    2.946377   -0.846706
     39          6           0        3.638000    1.219077   -1.193020
     40          1           0        4.722183    1.252139   -1.012078
     41          1           0        3.494927    1.143121   -2.286814
     42          6           0       -3.028369    1.233117   -0.407164
     43          1           0       -3.877057    1.919844   -0.545081
     44          6           0        1.566449   -0.230819   -0.900235
     45          1           0        1.458542   -0.347993   -1.990643
     46          6           0       -3.276656    0.380032    0.862076
     47          1           0       -2.738343    0.857842    1.704132
     48          6           0        3.908226   -1.263946   -1.028604
     49          1           0        3.559347   -2.188774   -0.534667
     50          1           0        3.753580   -1.390386   -2.113589
     51          6           0        1.447554    2.351754   -0.847439
     52          1           0        1.258567    2.433637   -1.936728
     53          6           0       -1.430585   -0.254479   -1.311096
     54          1           0       -0.979626   -0.764044   -2.176477
     55          6           0       -3.741354   -1.263964   -3.066787
     56          1           0       -4.696867   -1.787019   -3.228121
     57          1           0       -2.936250   -2.016755   -2.976098
     58          1           0       -3.535111   -0.619513   -3.946436
     59          6           0        1.300773   -3.828506   -0.884352
     60          1           0        1.147513   -4.447576   -1.780954
     61          1           0        0.724789   -4.250973   -0.044380
     62          1           0        2.373596   -3.842923   -0.621557
     63          6           0       -5.137348    1.421976    1.879850
     64          1           0       -6.196835    1.228636    2.110747
     65          1           0       -5.077730    2.348009    1.272198
     66          1           0       -4.591470    1.599036    2.830111
     67          6           0        0.679227    4.597534   -0.879637
     68          1           0        0.114743    4.468139   -1.825651
     69          1           0        1.670852    5.029213   -1.118343
     70          1           0        0.135226    5.306867   -0.237250
     71          6           0        0.634254   -0.778655    3.880513
     72          1           0        0.918082   -1.803718    3.593823
     73          1           0        0.236406   -0.801724    4.910499
     74          1           0        1.537554   -0.149384    3.868712
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.1879365           0.1082446           0.0973255
 Standard basis: def2SVPP (5D, 7F)
 There are   603 symmetry adapted cartesian basis functions of A   symmetry.
 There are   568 symmetry adapted basis functions of A   symmetry.
   568 basis functions,  1031 primitive gaussians,   603 cartesian basis functions
   134 alpha electrons      134 beta electrons
       nuclear repulsion energy      4768.6380364752 Hartrees.
 NAtoms=   74 NActive=   74 NUniq=   74 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Nuclear repulsion after empirical dispersion term =     4768.5410949371 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : C-PCM.
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : On-the-fly selection.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   74.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Chloroform, Eps=   4.711300 Eps(inf)=   2.090627
 ------------------------------------------------------------------------------
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   41616 NPrTT=  166748 LenC2=   38214 LenP2D=  100322.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   568 RedAO= T EigKep=  3.07D-04  NBF=   568
 NBsUse=   568 1.00D-06 EigRej= -1.00D+00 NBFU=   568
 Initial guess from the checkpoint file:  "checkpoint.chk"
 B after Tr=     0.000000   -0.000000    0.000000
         Rot=    0.999998   -0.001896    0.000127   -0.001061 Ang=  -0.25 deg.
 ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor= 4639 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor= 4639 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Inv3:  Mode=1 IEnd=    42683952.
 Iteration    1 A*A^-1 deviation from unit magnitude is 4.33D-15 for   3772.
 Iteration    1 A*A^-1 deviation from orthogonality  is 1.75D-15 for    679    324.
 Iteration    1 A^-1*A deviation from unit magnitude is 4.33D-15 for   3772.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.50D-15 for   1019    497.
 Error on total polarization charges =  0.00896
 SCF Done:  E(RwB97XD) =  -1706.07875687     A.U. after    9 cycles
            NFock=  9  Conv=0.96D-08     -V/T= 2.0094
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   41616 NPrTT=  166748 LenC2=   38214 LenP2D=  100322.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8          -0.000026265    0.000021440   -0.000049641
      2        1           0.000079690   -0.000037431    0.000051781
      3        8          -0.000054465    0.000164275    0.000163229
      4        1          -0.000063420    0.000026267   -0.000044865
      5        8           0.000132403   -0.000048517    0.000055165
      6        8          -0.000045037   -0.000150457   -0.000100603
      7        8          -0.000144862   -0.000057039    0.000105510
      8        1          -0.000197114   -0.000000421   -0.000118710
      9        8          -0.000049574   -0.000316180   -0.000418619
     10        8          -0.000047056   -0.000037920    0.000079955
     11        8          -0.000077443   -0.000032215   -0.000022613
     12        8          -0.000115071   -0.000178028   -0.000011506
     13        7          -0.000012202   -0.000081479    0.000156112
     14        6           0.000005301    0.000098763    0.000037982
     15        1          -0.000045766   -0.000071213    0.000033281
     16        1           0.000025455    0.000057892   -0.000007283
     17        6          -0.000005134    0.000020822    0.000001501
     18        6           0.000035700    0.000065666   -0.000055352
     19        1          -0.000085878   -0.000039141    0.000049572
     20        1          -0.000027083    0.000001429   -0.000027399
     21        6           0.000028479    0.000011736   -0.000013398
     22        1          -0.000020101    0.000034391   -0.000007696
     23        6          -0.000016142    0.000109841   -0.000121055
     24        6           0.000113513   -0.000024047    0.000013615
     25        1          -0.000007817   -0.000007379   -0.000016332
     26        1          -0.000054961    0.000049749   -0.000040602
     27        6          -0.000053884    0.000041585   -0.000120361
     28        6           0.000042453   -0.000052532   -0.000043610
     29        6           0.000078284    0.000046835   -0.000072609
     30        1          -0.000009279    0.000094611   -0.000049684
     31        6          -0.000020467    0.000022717   -0.000158522
     32        1          -0.000133334    0.000021254    0.000035475
     33        6           0.000000018   -0.000112893    0.000012543
     34        6          -0.000294944    0.000263222    0.000167848
     35        1           0.000106379    0.000138790   -0.000027145
     36        6           0.000028943    0.000135064    0.000009474
     37        1           0.000040805   -0.000068396   -0.000058951
     38        1          -0.000020431   -0.000001188    0.000001558
     39        6           0.000019144   -0.000003803   -0.000010209
     40        1           0.000047320   -0.000028955   -0.000012148
     41        1          -0.000021781    0.000020058    0.000027750
     42        6          -0.000046502   -0.000079748    0.000028983
     43        1          -0.000015623    0.000036326   -0.000025095
     44        6           0.000142206   -0.000012687   -0.000005552
     45        1          -0.000004870    0.000034273   -0.000003979
     46        6           0.000080213   -0.000011421    0.000027011
     47        1           0.000039440   -0.000012341   -0.000129608
     48        6           0.000107045   -0.000148779   -0.000029926
     49        1          -0.000093692   -0.000099232    0.000167916
     50        1           0.000034515    0.000055557    0.000012759
     51        6          -0.000028326   -0.000065369    0.000185591
     52        1           0.000011988    0.000032559    0.000008511
     53        6           0.000175822   -0.000133431    0.000117219
     54        1          -0.000066394    0.000036001   -0.000021736
     55        6          -0.000017791   -0.000001087    0.000001593
     56        1          -0.000009929   -0.000036502    0.000025815
     57        1           0.000102624   -0.000009142    0.000028159
     58        1          -0.000023300    0.000064435    0.000015293
     59        6           0.000521192    0.000419963    0.000049466
     60        1           0.000134470   -0.000124835    0.000187260
     61        1          -0.000185842   -0.000133145    0.000053314
     62        1           0.000116966    0.000066784   -0.000033643
     63        6           0.000001413   -0.000003160    0.000005543
     64        1          -0.000021442   -0.000032385    0.000020934
     65        1          -0.000048419    0.000076860   -0.000025073
     66        1           0.000037667   -0.000036009   -0.000073720
     67        6          -0.000097695   -0.000006895    0.000048012
     68        1          -0.000074287    0.000009453    0.000051254
     69        1           0.000049830    0.000091013   -0.000002223
     70        1           0.000010389   -0.000013870   -0.000049325
     71        6           0.000078094   -0.000036423   -0.000003225
     72        1          -0.000010171    0.000001175    0.000028643
     73        1          -0.000009248   -0.000026990   -0.000030930
     74        1          -0.000024719    0.000001880   -0.000022681
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000521192 RMS     0.000094474

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000454844 RMS     0.000083211
 Search for a local minimum.
 Step number  34 out of a maximum of  444
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    7    8    9   10   11
                                                     12   13   14   15   16
                                                     17   18   19   20   21
                                                     22   23   24   25   26
                                                     27   28   29   30   31
                                                     32   33   34
 DE=  1.62D-05 DEPred=-1.11D-06 R=-1.47D+01
 Trust test=-1.47D+01 RLast= 7.24D-02 DXMaxT set to 5.84D-02
 ITU= -1  0 -1  1 -1  0  1 -1  0  0  1  0  0 -1  0  0  0  0  1  1
 ITU=  1  1  0  1  0  1  1  0  1  1  0  0  1  0
     Eigenvalues ---    0.00000   0.00125   0.00308   0.00427   0.00518
     Eigenvalues ---    0.00619   0.00641   0.00697   0.00767   0.00889
     Eigenvalues ---    0.01021   0.01080   0.01252   0.01261   0.01318
     Eigenvalues ---    0.01387   0.01409   0.01420   0.01477   0.01519
     Eigenvalues ---    0.01569   0.01753   0.01873   0.02149   0.02335
     Eigenvalues ---    0.02411   0.02465   0.02702   0.03015   0.03119
     Eigenvalues ---    0.03252   0.03358   0.03741   0.03829   0.04013
     Eigenvalues ---    0.04108   0.04129   0.04205   0.04294   0.04435
     Eigenvalues ---    0.04551   0.04589   0.04658   0.04780   0.04788
     Eigenvalues ---    0.04901   0.04945   0.05007   0.05023   0.05296
     Eigenvalues ---    0.05323   0.05394   0.05442   0.05453   0.05533
     Eigenvalues ---    0.05583   0.05629   0.05674   0.05773   0.05793
     Eigenvalues ---    0.05885   0.05937   0.06205   0.06513   0.06619
     Eigenvalues ---    0.06931   0.07097   0.07146   0.07200   0.07271
     Eigenvalues ---    0.07532   0.07778   0.07891   0.07970   0.08072
     Eigenvalues ---    0.08124   0.08395   0.08558   0.08888   0.09006
     Eigenvalues ---    0.09177   0.09797   0.09913   0.09933   0.09999
     Eigenvalues ---    0.10061   0.10163   0.10364   0.10372   0.10434
     Eigenvalues ---    0.10493   0.10512   0.10588   0.10685   0.11114
     Eigenvalues ---    0.11329   0.11592   0.11858   0.12206   0.12770
     Eigenvalues ---    0.13023   0.13162   0.13800   0.14322   0.14595
     Eigenvalues ---    0.14977   0.15511   0.15875   0.15898   0.15986
     Eigenvalues ---    0.15990   0.16001   0.16001   0.16002   0.16011
     Eigenvalues ---    0.16015   0.16064   0.16165   0.16196   0.16321
     Eigenvalues ---    0.16464   0.16535   0.17073   0.17452   0.18091
     Eigenvalues ---    0.18380   0.18821   0.19201   0.19459   0.21407
     Eigenvalues ---    0.22206   0.23043   0.23231   0.23695   0.24170
     Eigenvalues ---    0.24526   0.24891   0.25090   0.25300   0.25664
     Eigenvalues ---    0.25895   0.25935   0.26170   0.26227   0.26511
     Eigenvalues ---    0.27071   0.27399   0.27540   0.27877   0.28260
     Eigenvalues ---    0.28284   0.28826   0.29240   0.29283   0.29753
     Eigenvalues ---    0.30147   0.31349   0.32033   0.32597   0.33004
     Eigenvalues ---    0.35092   0.36041   0.37540   0.39137   0.39251
     Eigenvalues ---    0.39934   0.40586   0.41287   0.41596   0.42178
     Eigenvalues ---    0.42294   0.42555   0.42714   0.43292   0.44908
     Eigenvalues ---    0.46761   0.51102   0.51300   0.51352   0.51382
     Eigenvalues ---    0.51387   0.51396   0.51429   0.51469   0.51715
     Eigenvalues ---    0.53086   0.53319   0.53351   0.53364   0.53380
     Eigenvalues ---    0.53391   0.53409   0.53425   0.53441   0.53613
     Eigenvalues ---    0.53701   0.54006   0.54284   0.54937   0.55166
     Eigenvalues ---    0.55417   0.55433   0.55446   0.55463   0.55476
     Eigenvalues ---    0.55500   0.55502   0.55597   0.55607   0.55699
     Eigenvalues ---    0.55864   0.56191   0.69121   0.96847   1.00630
     Eigenvalues ---    1.00962
 Eigenvalue     1 is   2.17D-06 Eigenvector:
                          D26       D25       D24       D21       D22
   1                    0.55735   0.54793   0.54156   0.14318   0.14080
                          D23      D234      D235      D236      D240
   1                    0.12965   0.05045   0.04669   0.04530   0.03707
 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:    34   33   32   31   30   29   28   27   26   25
 RFO step:  Lambda=-4.19263901D-05.
 DIIS inversion failure, remove point  10.
 RFO-DIIS uses    9 points instead of   10
 EnCoef did   100 forward-backward iterations
 EnCoef did     7 forward-backward iterations
 DidBck=T Rises=T En-DIIS coefs:    0.29459    0.29444    0.00126    0.00000    0.00000
                  En-DIIS coefs:    0.00173    0.00280    0.40518    0.00000    0.00000
 Iteration  1 RMS(Cart)=  0.01122635 RMS(Int)=  0.00010723
 Iteration  2 RMS(Cart)=  0.00014121 RMS(Int)=  0.00000063
 Iteration  3 RMS(Cart)=  0.00000003 RMS(Int)=  0.00000063
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.84283  -0.00003   0.00005  -0.00041  -0.00036   1.84247
    R2        2.65313  -0.00004  -0.00017   0.00007  -0.00010   2.65304
    R3        1.84167  -0.00001   0.00020  -0.00058  -0.00038   1.84129
    R4        2.64481   0.00007   0.00005  -0.00017  -0.00012   2.64469
    R5        2.50449   0.00006  -0.00016   0.00041   0.00025   2.50474
    R6        2.83209   0.00000   0.00050   0.00038   0.00088   2.83298
    R7        2.65836  -0.00017  -0.00075   0.00033  -0.00042   2.65794
    R8        2.64357  -0.00011  -0.00028   0.00043   0.00015   2.64372
    R9        1.84281   0.00016   0.00025  -0.00080  -0.00055   1.84226
   R10        2.70019   0.00009   0.00005  -0.00029  -0.00023   2.69996
   R11        2.67516   0.00010   0.00054  -0.00057  -0.00004   2.67513
   R12        2.67161  -0.00045  -0.00113   0.00128   0.00015   2.67176
   R13        2.66735  -0.00008  -0.00019   0.00025   0.00005   2.66740
   R14        2.63944  -0.00008  -0.00013   0.00055   0.00042   2.63985
   R15        2.63351  -0.00005  -0.00010   0.00035   0.00025   2.63376
   R16        2.64552  -0.00008  -0.00018   0.00075   0.00057   2.64609
   R17        2.29335   0.00008   0.00013  -0.00018  -0.00005   2.29330
   R18        2.75671  -0.00006  -0.00005  -0.00001  -0.00006   2.75665
   R19        2.75798   0.00005   0.00030  -0.00036  -0.00006   2.75792
   R20        2.65040   0.00001  -0.00037  -0.00025  -0.00062   2.64979
   R21        2.07196  -0.00007  -0.00013   0.00018   0.00005   2.07201
   R22        2.07751   0.00003   0.00004   0.00033   0.00038   2.07789
   R23        2.90423   0.00005   0.00013  -0.00037  -0.00024   2.90399
   R24        2.88170  -0.00005   0.00019  -0.00044  -0.00025   2.88145
   R25        2.94027   0.00022   0.00039   0.00039   0.00078   2.94105
   R26        2.88917   0.00006  -0.00017   0.00012  -0.00005   2.88912
   R27        2.92109  -0.00005  -0.00013   0.00046   0.00033   2.92142
   R28        2.94605   0.00012   0.00041   0.00069   0.00110   2.94715
   R29        2.07406  -0.00009  -0.00023   0.00009  -0.00015   2.07391
   R30        2.08802  -0.00004  -0.00007   0.00013   0.00006   2.08807
   R31        2.88838  -0.00006  -0.00017   0.00037   0.00020   2.88858
   R32        2.10075  -0.00004  -0.00011  -0.00000  -0.00011   2.10064
   R33        2.89486  -0.00008  -0.00005  -0.00051  -0.00056   2.89431
   R34        2.92477  -0.00006  -0.00021   0.00016  -0.00005   2.92472
   R35        2.88789  -0.00015  -0.00011  -0.00004  -0.00014   2.88775
   R36        2.08278  -0.00002   0.00001   0.00015   0.00016   2.08294
   R37        2.08376  -0.00007  -0.00024   0.00008  -0.00016   2.08360
   R38        2.86711  -0.00003  -0.00000   0.00013   0.00013   2.86724
   R39        2.87848  -0.00015   0.00006   0.00009   0.00016   2.87864
   R40        2.95440  -0.00025  -0.00018  -0.00076  -0.00093   2.95347
   R41        2.94788  -0.00037  -0.00038  -0.00079  -0.00118   2.94670
   R42        2.91152   0.00003  -0.00002   0.00024   0.00021   2.91173
   R43        2.08209  -0.00008  -0.00016  -0.00015  -0.00031   2.08178
   R44        2.94328   0.00005  -0.00002   0.00101   0.00098   2.94426
   R45        2.92586  -0.00005  -0.00032   0.00036   0.00004   2.92590
   R46        2.07181  -0.00004  -0.00008  -0.00010  -0.00018   2.07163
   R47        2.91111  -0.00000  -0.00019  -0.00045  -0.00064   2.91046
   R48        2.91691   0.00028  -0.00008   0.00041   0.00032   2.91723
   R49        2.91906  -0.00011   0.00006  -0.00030  -0.00024   2.91882
   R50        2.08544  -0.00005  -0.00007  -0.00004  -0.00011   2.08532
   R51        2.93586   0.00018   0.00008   0.00059   0.00067   2.93653
   R52        2.07498  -0.00010  -0.00017  -0.00010  -0.00027   2.07472
   R53        2.07821  -0.00001  -0.00002   0.00041   0.00039   2.07860
   R54        2.90331  -0.00002  -0.00011   0.00018   0.00008   2.90338
   R55        2.07809  -0.00003  -0.00006   0.00018   0.00011   2.07820
   R56        2.08951  -0.00004  -0.00008   0.00006  -0.00002   2.08949
   R57        2.07946  -0.00002  -0.00003   0.00000  -0.00003   2.07943
   R58        2.92778  -0.00008  -0.00013   0.00075   0.00063   2.92840
   R59        2.08244  -0.00002  -0.00011   0.00010  -0.00001   2.08243
   R60        2.09337  -0.00014  -0.00024  -0.00034  -0.00058   2.09279
   R61        2.08812  -0.00013   0.00002  -0.00011  -0.00009   2.08803
   R62        2.08478  -0.00004  -0.00013   0.00005  -0.00008   2.08471
   R63        2.09493  -0.00002   0.00020  -0.00003   0.00017   2.09511
   R64        2.08033   0.00002   0.00003  -0.00002   0.00001   2.08035
   R65        2.08095  -0.00004  -0.00009   0.00019   0.00010   2.08104
   R66        2.08993  -0.00010  -0.00021   0.00012  -0.00008   2.08985
   R67        2.09720  -0.00007  -0.00021   0.00023   0.00001   2.09722
   R68        2.07924  -0.00014  -0.00036   0.00052   0.00016   2.07940
   R69        2.08367  -0.00014  -0.00035   0.00052   0.00017   2.08384
   R70        2.08746  -0.00013  -0.00001   0.00002   0.00000   2.08746
   R71        2.08145  -0.00004  -0.00011   0.00018   0.00008   2.08153
   R72        2.09609  -0.00009  -0.00026   0.00028   0.00002   2.09611
   R73        2.09779  -0.00009  -0.00025   0.00024  -0.00001   2.09778
   R74        2.09609  -0.00008  -0.00022   0.00020  -0.00002   2.09607
   R75        2.09295  -0.00010  -0.00029   0.00008  -0.00020   2.09275
   R76        2.08020  -0.00003  -0.00006   0.00013   0.00008   2.08028
   R77        2.08171  -0.00002   0.00004   0.00016   0.00020   2.08190
   R78        2.08700  -0.00004  -0.00008   0.00012   0.00004   2.08704
   R79        2.08048  -0.00000  -0.00005   0.00024   0.00020   2.08067
    A1        1.84378  -0.00014  -0.00048   0.00028  -0.00020   1.84357
    A2        1.84620   0.00004  -0.00022  -0.00055  -0.00077   1.84543
    A3        2.20552   0.00004   0.00009  -0.00011  -0.00002   2.20550
    A4        2.01714   0.00002   0.00124  -0.00024   0.00100   2.01814
    A5        1.84793   0.00023   0.00037  -0.00055  -0.00018   1.84775
    A6        2.04273  -0.00004   0.00015  -0.00054  -0.00039   2.04235
    A7        1.99990   0.00003   0.00021  -0.00050  -0.00029   1.99961
    A8        1.99920  -0.00001  -0.00002  -0.00033  -0.00035   1.99885
    A9        2.10578  -0.00001  -0.00038   0.00034  -0.00004   2.10574
   A10        2.04959  -0.00000   0.00007   0.00020   0.00027   2.04986
   A11        2.08853   0.00001   0.00042  -0.00029   0.00013   2.08865
   A12        1.86873   0.00001   0.00001   0.00044   0.00045   1.86918
   A13        1.83397  -0.00005  -0.00049   0.00009  -0.00040   1.83357
   A14        1.84597   0.00001  -0.00020   0.00087   0.00067   1.84664
   A15        1.93422   0.00004   0.00054   0.00010   0.00064   1.93486
   A16        1.92769  -0.00003  -0.00014  -0.00009  -0.00024   1.92746
   A17        2.04089   0.00002   0.00020  -0.00120  -0.00100   2.03989
   A18        1.96621   0.00010   0.00034   0.00072   0.00107   1.96727
   A19        1.94689  -0.00010  -0.00047  -0.00096  -0.00143   1.94545
   A20        1.83720   0.00002   0.00033   0.00061   0.00095   1.83815
   A21        1.80139  -0.00002  -0.00036   0.00007  -0.00029   1.80110
   A22        1.94763  -0.00001  -0.00027  -0.00137  -0.00164   1.94599
   A23        1.96852   0.00000   0.00042   0.00090   0.00132   1.96984
   A24        1.89325   0.00005  -0.00005  -0.00015  -0.00020   1.89304
   A25        1.86251   0.00002   0.00020   0.00037   0.00057   1.86307
   A26        2.02359  -0.00008  -0.00028  -0.00053  -0.00081   2.02278
   A27        1.85749   0.00000   0.00023   0.00070   0.00093   1.85842
   A28        1.90563  -0.00000  -0.00022  -0.00005  -0.00027   1.90536
   A29        1.91409   0.00001   0.00017  -0.00022  -0.00005   1.91404
   A30        1.89527   0.00000   0.00013  -0.00080  -0.00066   1.89461
   A31        1.97176  -0.00001  -0.00006   0.00072   0.00066   1.97242
   A32        2.06183   0.00000  -0.00028   0.00105   0.00077   2.06260
   A33        1.89647  -0.00000   0.00016  -0.00077  -0.00062   1.89585
   A34        1.88009  -0.00001   0.00008  -0.00028  -0.00020   1.87989
   A35        1.74905   0.00002  -0.00000  -0.00001  -0.00002   1.74903
   A36        2.08009   0.00019   0.00013   0.00015   0.00028   2.08036
   A37        2.06625   0.00000  -0.00000  -0.00009  -0.00010   2.06615
   A38        2.13528  -0.00020  -0.00016  -0.00035  -0.00051   2.13477
   A39        1.86054   0.00001   0.00010   0.00049   0.00059   1.86113
   A40        1.94362  -0.00001  -0.00014  -0.00030  -0.00044   1.94318
   A41        1.91584   0.00001   0.00017  -0.00053  -0.00036   1.91548
   A42        1.92018  -0.00003  -0.00093  -0.00077  -0.00171   1.91847
   A43        1.90324   0.00001   0.00063   0.00080   0.00143   1.90467
   A44        1.91927   0.00002   0.00019   0.00033   0.00052   1.91979
   A45        1.89697   0.00002  -0.00036   0.00065   0.00030   1.89727
   A46        1.87121  -0.00010   0.00018  -0.00046  -0.00028   1.87093
   A47        1.87207   0.00007   0.00048  -0.00092  -0.00045   1.87163
   A48        1.95824   0.00023   0.00048   0.00088   0.00136   1.95960
   A49        1.89435  -0.00004  -0.00020   0.00015  -0.00005   1.89430
   A50        1.96784  -0.00018  -0.00057  -0.00036  -0.00093   1.96692
   A51        1.81162   0.00005  -0.00000  -0.00016  -0.00016   1.81146
   A52        1.85990  -0.00020  -0.00074   0.00035  -0.00039   1.85951
   A53        1.91574   0.00009   0.00004  -0.00029  -0.00024   1.91550
   A54        1.96578   0.00008   0.00049   0.00072   0.00121   1.96699
   A55        1.96725  -0.00006   0.00006  -0.00029  -0.00024   1.96702
   A56        1.93591   0.00003   0.00008  -0.00031  -0.00023   1.93568
   A57        1.80201  -0.00003  -0.00007  -0.00023  -0.00030   1.80171
   A58        2.04603   0.00017   0.00054   0.00018   0.00073   2.04676
   A59        2.11189  -0.00010  -0.00010   0.00031   0.00021   2.11210
   A60        1.85906  -0.00002  -0.00011   0.00016   0.00004   1.85910
   A61        1.78470  -0.00001  -0.00033  -0.00023  -0.00056   1.78414
   A62        1.82744  -0.00002  -0.00006  -0.00025  -0.00031   1.82713
   A63        1.94731   0.00010   0.00042   0.00065   0.00107   1.94838
   A64        1.92718  -0.00004  -0.00039  -0.00024  -0.00063   1.92655
   A65        1.75210  -0.00008  -0.00081   0.00036  -0.00045   1.75164
   A66        1.95213  -0.00002   0.00012   0.00030   0.00043   1.95255
   A67        1.92145  -0.00004  -0.00000  -0.00023  -0.00024   1.92121
   A68        1.95483   0.00007   0.00059  -0.00085  -0.00026   1.95458
   A69        1.86840   0.00002   0.00024   0.00008   0.00033   1.86873
   A70        1.88354  -0.00001   0.00009   0.00016   0.00025   1.88379
   A71        1.91774  -0.00012  -0.00038  -0.00031  -0.00069   1.91705
   A72        1.94166  -0.00001  -0.00070  -0.00012  -0.00082   1.94084
   A73        1.89283  -0.00006   0.00013  -0.00058  -0.00044   1.89238
   A74        1.95764   0.00018   0.00059   0.00074   0.00133   1.95897
   A75        1.96259  -0.00034   0.00155  -0.00301  -0.00147   1.96113
   A76        1.88753   0.00022   0.00018   0.00056   0.00074   1.88828
   A77        1.89665   0.00007  -0.00249   0.00249   0.00000   1.89665
   A78        1.77641  -0.00017  -0.00019  -0.00016  -0.00035   1.77606
   A79        2.02956   0.00015  -0.00021   0.00065   0.00044   2.03000
   A80        1.90286   0.00009   0.00144  -0.00069   0.00075   1.90362
   A81        1.97036   0.00001  -0.00013   0.00013   0.00001   1.97037
   A82        1.92297  -0.00001  -0.00028  -0.00060  -0.00088   1.92209
   A83        1.83839  -0.00001   0.00001  -0.00011  -0.00010   1.83828
   A84        1.85669  -0.00001  -0.00032   0.00038   0.00007   1.85675
   A85        1.94152   0.00002   0.00009   0.00044   0.00053   1.94205
   A86        1.93553   0.00000   0.00065  -0.00027   0.00037   1.93591
   A87        1.94700   0.00001   0.00022   0.00002   0.00024   1.94724
   A88        1.94041  -0.00005  -0.00017  -0.00084  -0.00101   1.93940
   A89        1.92529   0.00004  -0.00004   0.00012   0.00008   1.92537
   A90        1.90269   0.00002   0.00022   0.00028   0.00049   1.90319
   A91        1.87811   0.00000  -0.00010   0.00021   0.00011   1.87823
   A92        1.86753  -0.00001  -0.00014   0.00026   0.00012   1.86765
   A93        1.77035   0.00001   0.00029  -0.00106  -0.00077   1.76958
   A94        1.94288  -0.00001  -0.00000  -0.00045  -0.00045   1.94243
   A95        1.95304  -0.00001  -0.00032   0.00080   0.00047   1.95351
   A96        1.95519   0.00002   0.00024   0.00047   0.00071   1.95590
   A97        1.94149   0.00001   0.00004   0.00003   0.00007   1.94157
   A98        1.89938  -0.00002  -0.00021   0.00016  -0.00005   1.89933
   A99        1.91040  -0.00005   0.00028  -0.00031  -0.00003   1.91037
   A100       1.93499  -0.00013   0.00051  -0.00087  -0.00036   1.93462
   A101       1.92463  -0.00001  -0.00003  -0.00041  -0.00044   1.92419
   A102       1.90636   0.00019   0.00035   0.00067   0.00102   1.90738
   A103       1.90304   0.00001  -0.00024   0.00022  -0.00001   1.90303
   A104       1.88394  -0.00001  -0.00089   0.00074  -0.00015   1.88379
   A105       1.84983  -0.00002  -0.00019   0.00011  -0.00009   1.84974
   A106       1.96520   0.00001   0.00016  -0.00005   0.00011   1.96531
   A107       1.88540   0.00001  -0.00006   0.00009   0.00003   1.88542
   A108       1.96203   0.00002   0.00020   0.00006   0.00025   1.96228
   A109       1.91681  -0.00002   0.00000  -0.00052  -0.00051   1.91629
   A110       1.88321   0.00000  -0.00011   0.00029   0.00018   1.88339
   A111       1.97868  -0.00005  -0.00015  -0.00042  -0.00058   1.97810
   A112       1.92232  -0.00014  -0.00066  -0.00038  -0.00103   1.92129
   A113       1.87520   0.00013   0.00032  -0.00007   0.00025   1.87545
   A114       1.92063   0.00006   0.00002   0.00050   0.00052   1.92115
   A115       1.88839  -0.00002   0.00025   0.00020   0.00045   1.88884
   A116       1.87490   0.00003   0.00026   0.00021   0.00047   1.87537
   A117       1.87692   0.00001  -0.00161  -0.00076  -0.00236   1.87455
   A118       1.93576  -0.00002   0.00170   0.00015   0.00185   1.93760
   A119       1.90985   0.00001  -0.00028  -0.00056  -0.00084   1.90901
   A120       2.03829   0.00004   0.00027  -0.00008   0.00018   2.03847
   A121       1.83757  -0.00000   0.00008   0.00078   0.00086   1.83843
   A122       1.86051  -0.00004  -0.00024   0.00047   0.00023   1.86074
   A123       1.93165   0.00001  -0.00006   0.00078   0.00072   1.93237
   A124       1.72561   0.00002   0.00032  -0.00052  -0.00020   1.72541
   A125       1.95873  -0.00001   0.00021  -0.00073  -0.00052   1.95821
   A126       2.05674  -0.00000  -0.00016   0.00036   0.00020   2.05694
   A127       1.87848  -0.00002  -0.00043   0.00021  -0.00022   1.87825
   A128       1.91133  -0.00001   0.00021  -0.00022  -0.00001   1.91132
   A129       1.87392   0.00002   0.00012  -0.00020  -0.00008   1.87384
   A130       1.94895   0.00000   0.00013  -0.00054  -0.00041   1.94854
   A131       1.94343  -0.00002  -0.00000  -0.00034  -0.00034   1.94309
   A132       1.89692   0.00001  -0.00000   0.00082   0.00082   1.89774
   A133       1.89753  -0.00000  -0.00008  -0.00001  -0.00009   1.89744
   A134       1.90178  -0.00000  -0.00017   0.00031   0.00014   1.90192
   A135       1.86185  -0.00033  -0.00138   0.00172   0.00035   1.86219
   A136       1.95591   0.00026   0.00279  -0.00385  -0.00106   1.95485
   A137       1.93925  -0.00003  -0.00034   0.00043   0.00009   1.93934
   A138       1.90968   0.00015   0.00035  -0.00009   0.00026   1.90993
   A139       1.89843   0.00007   0.00005   0.00066   0.00071   1.89914
   A140       1.89768  -0.00012  -0.00150   0.00122  -0.00028   1.89740
   A141       1.87616   0.00002   0.00006  -0.00016  -0.00010   1.87606
   A142       1.96610  -0.00001   0.00006  -0.00027  -0.00022   1.96588
   A143       1.94715  -0.00001   0.00000  -0.00027  -0.00026   1.94689
   A144       1.88924  -0.00001  -0.00008   0.00028   0.00021   1.88944
   A145       1.89816   0.00000  -0.00001   0.00021   0.00020   1.89836
   A146       1.88531  -0.00000  -0.00003   0.00023   0.00020   1.88551
   A147       1.94334  -0.00002  -0.00031  -0.00040  -0.00071   1.94263
   A148       1.96117  -0.00000   0.00058   0.00002   0.00060   1.96177
   A149       1.87270   0.00003  -0.00019  -0.00029  -0.00048   1.87223
   A150       1.89367   0.00000   0.00016   0.00029   0.00045   1.89412
   A151       1.89799  -0.00001  -0.00015   0.00028   0.00012   1.89811
   A152       1.89345  -0.00000  -0.00011   0.00012   0.00000   1.89345
   A153       1.92389   0.00003  -0.00006  -0.00035  -0.00040   1.92349
   A154       1.91375  -0.00000   0.00009   0.00027   0.00036   1.91411
   A155       1.94477   0.00002   0.00021   0.00008   0.00029   1.94505
   A156       1.89241  -0.00002  -0.00014  -0.00006  -0.00020   1.89221
   A157       1.89408  -0.00003  -0.00015  -0.00028  -0.00043   1.89365
   A158       1.89389   0.00000   0.00004   0.00034   0.00038   1.89427
    D1        2.52532   0.00004  -0.00257  -0.00061  -0.00318   2.52215
    D2        0.40493  -0.00019  -0.00304  -0.00177  -0.00482   0.40012
    D3       -1.71293   0.00004  -0.00273  -0.00059  -0.00332  -1.71625
    D4        0.96496   0.00002   0.00083   0.00071   0.00154   0.96650
    D5       -1.19561   0.00008   0.00142   0.00065   0.00207  -1.19354
    D6        3.05054   0.00005   0.00127   0.00065   0.00192   3.05246
    D7       -2.90867  -0.00008  -0.00092  -0.00450  -0.00542  -2.91409
    D8        0.29174  -0.00000  -0.00036   0.00090   0.00055   0.29229
    D9        1.66688   0.00002  -0.00060  -0.00023  -0.00082   1.66605
   D10       -0.51555  -0.00000  -0.00078  -0.00092  -0.00169  -0.51725
   D11       -2.58096  -0.00002  -0.00087  -0.00004  -0.00091  -2.58187
   D12       -2.56460  -0.00008  -0.01768  -0.00868  -0.02636  -2.59096
   D13        1.47047  -0.00013  -0.01804  -0.00811  -0.02614   1.44432
   D14       -0.57724  -0.00007  -0.01857  -0.00844  -0.02701  -0.60425
   D15        1.06393  -0.00008  -0.01863   0.00045  -0.01817   1.04576
   D16       -1.06450  -0.00007  -0.01903   0.00035  -0.01867  -1.08318
   D17        3.13892  -0.00008  -0.01911   0.00038  -0.01872   3.12020
   D18        3.13977   0.00006  -0.00201   0.00132  -0.00069   3.13908
   D19       -1.06462   0.00009  -0.00178   0.00222   0.00044  -1.06418
   D20        1.03290   0.00006  -0.00210   0.00190  -0.00020   1.03270
   D21       -1.61190   0.00035   0.00813   0.00837   0.01650  -1.59540
   D22        0.33564   0.00010   0.00880   0.00695   0.01575   0.35139
   D23        2.39898   0.00037   0.00925   0.00783   0.01707   2.41605
   D24       -3.09657   0.00006   0.02118  -0.02142  -0.00023  -3.09680
   D25        1.09697  -0.00006   0.02003  -0.02019  -0.00016   1.09682
   D26       -1.02995  -0.00007   0.02024  -0.01935   0.00089  -1.02907
   D27        2.73837  -0.00001  -0.00027   0.00083   0.00056   2.73893
   D28       -1.39297   0.00000  -0.00006   0.00094   0.00088  -1.39208
   D29        0.68481   0.00002  -0.00014   0.00133   0.00119   0.68599
   D30       -3.11716  -0.00000   0.00010   0.00018   0.00028  -3.11688
   D31        1.08631  -0.00001   0.00012   0.00009   0.00021   1.08652
   D32       -1.03760   0.00001   0.00012   0.00018   0.00031  -1.03729
   D33        0.97728  -0.00003  -0.00148   0.00006  -0.00142   0.97586
   D34        3.08238  -0.00004  -0.00123  -0.00101  -0.00224   3.08014
   D35       -1.16875  -0.00001  -0.00149   0.00034  -0.00116  -1.16991
   D36       -2.99799   0.00002   0.00128   0.00866   0.00994  -2.98804
   D37        1.20753  -0.00000   0.00113   0.00810   0.00923   1.21676
   D38       -0.92274   0.00002   0.00126   0.00833   0.00958  -0.91316
   D39       -0.65296   0.00005   0.00151   0.00550   0.00700  -0.64595
   D40       -2.64799   0.00001   0.00117   0.00457   0.00573  -2.64225
   D41        1.49763   0.00003   0.00098   0.00492   0.00590   1.50353
   D42        2.78706   0.00004   0.00100   0.00466   0.00566   2.79272
   D43        0.79203  -0.00000   0.00066   0.00373   0.00439   0.79642
   D44       -1.34554   0.00002   0.00048   0.00408   0.00456  -1.34098
   D45       -0.34997   0.00008   0.00030  -0.00169  -0.00138  -0.35135
   D46        1.71628   0.00011   0.00058  -0.00130  -0.00072   1.71556
   D47       -2.38063   0.00001   0.00004  -0.00103  -0.00099  -2.38162
   D48        2.48661   0.00009   0.00075  -0.00074   0.00001   2.48662
   D49       -1.73033   0.00011   0.00103  -0.00035   0.00068  -1.72965
   D50        0.45595   0.00001   0.00049  -0.00009   0.00040   0.45635
   D51        1.24174  -0.00003  -0.00016   0.00061   0.00045   1.24219
   D52       -2.87297  -0.00002  -0.00026   0.00101   0.00075  -2.87222
   D53       -0.68777   0.00003   0.00060  -0.00005   0.00055  -0.68722
   D54       -1.60450  -0.00004  -0.00052  -0.00033  -0.00085  -1.60535
   D55        0.56398  -0.00003  -0.00062   0.00007  -0.00055   0.56343
   D56        2.74918   0.00002   0.00024  -0.00099  -0.00075   2.74843
   D57       -0.57777  -0.00010   0.00051  -0.00197  -0.00146  -0.57923
   D58       -2.58250   0.00007   0.00116  -0.00263  -0.00147  -2.58397
   D59        1.49400   0.00001   0.00059  -0.00256  -0.00197   1.49203
   D60        1.43500  -0.00010   0.00052  -0.00137  -0.00085   1.43415
   D61       -0.56973   0.00007   0.00116  -0.00202  -0.00086  -0.57059
   D62       -2.77641   0.00001   0.00060  -0.00196  -0.00136  -2.77777
   D63       -2.61818  -0.00009   0.00100  -0.00246  -0.00146  -2.61964
   D64        1.66028   0.00008   0.00164  -0.00311  -0.00147   1.65881
   D65       -0.54640   0.00002   0.00108  -0.00305  -0.00197  -0.54837
   D66        0.70789   0.00003  -0.00069   0.00464   0.00396   0.71185
   D67       -1.44596   0.00002  -0.00087   0.00460   0.00373  -1.44223
   D68        2.74037   0.00002  -0.00086   0.00455   0.00369   2.74406
   D69       -1.30829   0.00003  -0.00052   0.00370   0.00318  -1.30511
   D70        2.82104   0.00002  -0.00071   0.00366   0.00295   2.82399
   D71        0.72418   0.00002  -0.00070   0.00361   0.00291   0.72709
   D72        2.74172  -0.00002  -0.00133   0.00468   0.00336   2.74508
   D73        0.58787  -0.00002  -0.00152   0.00464   0.00313   0.59100
   D74       -1.50898  -0.00003  -0.00151   0.00459   0.00309  -1.50590
   D75        2.86024   0.00007   0.00056   0.00205   0.00261   2.86285
   D76        0.82313   0.00003   0.00046   0.00192   0.00238   0.82551
   D77       -1.44511  -0.00002   0.00003   0.00174   0.00177  -1.44334
   D78       -1.40644   0.00005   0.00002   0.00197   0.00198  -1.40445
   D79        2.83964   0.00001  -0.00008   0.00184   0.00176   2.84140
   D80        0.57140  -0.00004  -0.00052   0.00166   0.00115   0.57255
   D81        0.73411   0.00001   0.00047   0.00291   0.00337   0.73748
   D82       -1.30301  -0.00003   0.00037   0.00278   0.00315  -1.29986
   D83        2.71194  -0.00008  -0.00006   0.00260   0.00254   2.71448
   D84        3.02908  -0.00002   0.00025  -0.00015   0.00010   3.02918
   D85        0.84939  -0.00011  -0.00009  -0.00104  -0.00114   0.84826
   D86       -1.31723  -0.00010  -0.00063  -0.00032  -0.00095  -1.31819
   D87        0.92681   0.00006   0.00086   0.00059   0.00145   0.92826
   D88       -1.25289  -0.00003   0.00052  -0.00031   0.00022  -1.25267
   D89        2.86367  -0.00002  -0.00002   0.00042   0.00040   2.86407
   D90       -1.19176   0.00007   0.00072   0.00018   0.00090  -1.19086
   D91        2.91173  -0.00002   0.00038  -0.00072  -0.00034   2.91140
   D92        0.74511  -0.00001  -0.00016   0.00000  -0.00016   0.74495
   D93        2.91046  -0.00010  -0.00042  -0.00053  -0.00095   2.90951
   D94       -1.26857   0.00002   0.00053  -0.00046   0.00007  -1.26850
   D95        0.81691  -0.00008  -0.00028  -0.00035  -0.00064   0.81627
   D96       -1.25730  -0.00004  -0.00047  -0.00012  -0.00059  -1.25789
   D97        0.84686   0.00008   0.00047  -0.00005   0.00042   0.84728
   D98        2.93233  -0.00002  -0.00034   0.00006  -0.00028   2.93205
   D99        0.84707  -0.00006  -0.00080  -0.00125  -0.00206   0.84501
   D100       2.95123   0.00006   0.00014  -0.00118  -0.00104   2.95019
   D101      -1.24648  -0.00003  -0.00067  -0.00108  -0.00175  -1.24823
   D102       1.17693   0.00010   0.00134   0.00297   0.00431   1.18124
   D103      -2.91813   0.00012   0.00247   0.00247   0.00494  -2.91319
   D104      -0.85837   0.00009   0.00237   0.00358   0.00595  -0.85242
   D105      -0.96122  -0.00003   0.00086   0.00249   0.00335  -0.95787
   D106       1.22691  -0.00002   0.00199   0.00198   0.00397   1.23088
   D107      -2.99651  -0.00004   0.00189   0.00309   0.00498  -2.99153
   D108      -2.97969  -0.00001   0.00122   0.00272   0.00394  -2.97575
   D109      -0.79156   0.00000   0.00235   0.00222   0.00457  -0.78700
   D110       1.26820  -0.00002   0.00225   0.00333   0.00558   1.27378
   D111      -1.02580  -0.00001  -0.00086   0.00867   0.00781  -1.01800
   D112      -3.10789  -0.00001  -0.00071   0.00879   0.00808  -3.09981
   D113       1.07825  -0.00002  -0.00096   0.00814   0.00718   1.08542
   D114       1.11829  -0.00000  -0.00131   0.00804   0.00673   1.12502
   D115      -0.96380   0.00000  -0.00116   0.00816   0.00700  -0.95680
   D116      -3.06085  -0.00001  -0.00141   0.00751   0.00610  -3.05475
   D117      -3.13590   0.00001  -0.00106   0.00873   0.00767  -3.12823
   D118       1.06519   0.00001  -0.00091   0.00885   0.00794   1.07313
   D119      -1.03186   0.00000  -0.00116   0.00820   0.00704  -1.02482
   D120       3.06936  -0.00000  -0.00104   0.00424   0.00319   3.07255
   D121      -1.13138   0.00002  -0.00060   0.00399   0.00339  -1.12799
   D122       0.99830  -0.00002  -0.00111   0.00444   0.00333   1.00164
   D123      -1.10941  -0.00001  -0.00081   0.00316   0.00235  -1.10706
   D124       0.97303   0.00001  -0.00037   0.00291   0.00255   0.97558
   D125       3.10272  -0.00003  -0.00087   0.00336   0.00249   3.10521
   D126       0.85907  -0.00002  -0.00067   0.00258   0.00191   0.86099
   D127       2.94152   0.00001  -0.00022   0.00233   0.00211   2.94362
   D128      -1.21199  -0.00003  -0.00073   0.00278   0.00205  -1.20993
   D129      -0.89754   0.00001   0.00056  -0.00237  -0.00181  -0.89935
   D130      -3.06771  -0.00001   0.00059  -0.00284  -0.00225  -3.06997
   D131       1.20136  -0.00001   0.00011  -0.00206  -0.00195   1.19941
   D132      -3.05118   0.00001   0.00052  -0.00183  -0.00131  -3.05250
   D133       1.06183  -0.00000   0.00055  -0.00230  -0.00175   1.06007
   D134      -0.95229  -0.00000   0.00006  -0.00151  -0.00145  -0.95374
   D135       1.25092   0.00001   0.00032  -0.00088  -0.00056   1.25036
   D136      -0.91925  -0.00000   0.00035  -0.00135  -0.00100  -0.92025
   D137      -2.93337  -0.00000  -0.00013  -0.00056  -0.00070  -2.93406
   D138       1.56843   0.00001   0.00047  -0.00052  -0.00005   1.56837
   D139      -0.52318   0.00002   0.00111  -0.00051   0.00060  -0.52258
   D140      -2.66268  -0.00011   0.00056  -0.00133  -0.00076  -2.66344
   D141      -1.51238   0.00007   0.00104   0.00504   0.00608  -1.50630
   D142       2.67920   0.00009   0.00168   0.00506   0.00673   2.68594
   D143       0.53971  -0.00005   0.00113   0.00424   0.00537   0.54508
   D144       1.17282  -0.00001   0.00024  -0.00094  -0.00070   1.17212
   D145      -0.95510  -0.00000  -0.00007  -0.00072  -0.00079  -0.95589
   D146      -3.02400   0.00002   0.00024  -0.00059  -0.00035  -3.02436
   D147      -3.05141  -0.00003  -0.00032  -0.00101  -0.00133  -3.05274
   D148       1.10385  -0.00002  -0.00064  -0.00078  -0.00142   1.10244
   D149      -0.96505   0.00000  -0.00033  -0.00065  -0.00098  -0.96603
   D150      -0.95481  -0.00003  -0.00001  -0.00030  -0.00031  -0.95512
   D151      -3.08273  -0.00002  -0.00033  -0.00007  -0.00040  -3.08313
   D152       1.13155   0.00000  -0.00002   0.00006   0.00004   1.13159
   D153       0.83837   0.00002  -0.00260  -0.00217  -0.00478   0.83360
   D154      -1.31991  -0.00001  -0.00207  -0.00119  -0.00326  -1.32317
   D155       2.91602  -0.00001  -0.00215  -0.00248  -0.00463   2.91140
   D156      -1.19390   0.00000  -0.00318  -0.00293  -0.00611  -1.20001
   D157       2.93101  -0.00003  -0.00265  -0.00195  -0.00459   2.92641
   D158       0.88375  -0.00002  -0.00273  -0.00323  -0.00595   0.87779
   D159       2.98244   0.00003  -0.00254  -0.00268  -0.00522   2.97722
   D160       0.82416  -0.00000  -0.00201  -0.00170  -0.00371   0.82046
   D161      -1.22309   0.00000  -0.00209  -0.00298  -0.00507  -1.22816
   D162      -0.84096   0.00004  -0.00036   0.00099   0.00063  -0.84033
   D163       1.13437   0.00001  -0.00054   0.00136   0.00082   1.13519
   D164      -2.92542   0.00003  -0.00001   0.00129   0.00129  -2.92414
   D165      -2.92237  -0.00005  -0.00031  -0.00004  -0.00035  -2.92272
   D166      -0.94703  -0.00008  -0.00050   0.00034  -0.00016  -0.94719
   D167       1.27635  -0.00006   0.00004   0.00027   0.00031   1.27666
   D168       1.21546  -0.00004   0.00002  -0.00064  -0.00063   1.21484
   D169      -3.09239  -0.00006  -0.00017  -0.00027  -0.00043  -3.09283
   D170      -0.86901  -0.00005   0.00037  -0.00034   0.00003  -0.86898
   D171       1.23768   0.00006   0.00309  -0.00171   0.00138   1.23907
   D172      -0.77808   0.00004   0.00233  -0.00099   0.00134  -0.77674
   D173      -2.84318  -0.00003   0.00080  -0.00037   0.00043  -2.84275
   D174      -2.99885   0.00010   0.00283  -0.00136   0.00147  -2.99738
   D175       1.26857   0.00008   0.00206  -0.00063   0.00143   1.27000
   D176      -0.79654   0.00001   0.00053  -0.00001   0.00052  -0.79602
   D177      -0.81823   0.00024   0.00290  -0.00035   0.00254  -0.81568
   D178      -2.83399   0.00022   0.00213   0.00037   0.00250  -2.83149
   D179       1.38409   0.00015   0.00060   0.00099   0.00159   1.38568
   D180       1.60636   0.00009  -0.00032   0.00056   0.00025   1.60660
   D181      -2.71005   0.00012  -0.00005   0.00068   0.00063  -2.70942
   D182      -0.53983   0.00010  -0.00025   0.00084   0.00058  -0.53924
   D183      -0.40358   0.00001  -0.00037   0.00111   0.00074  -0.40284
   D184       1.56320   0.00004  -0.00011   0.00124   0.00113   1.56433
   D185      -2.54976   0.00002  -0.00031   0.00139   0.00108  -2.54869
   D186      -2.62616  -0.00008  -0.00115   0.00062  -0.00052  -2.62668
   D187      -0.65938  -0.00005  -0.00088   0.00075  -0.00013  -0.65951
   D188       1.51084  -0.00007  -0.00108   0.00090  -0.00018   1.51066
   D189      -0.38625   0.00002  -0.00064   0.00234   0.00170  -0.38455
   D190       1.68672   0.00001  -0.00132   0.00250   0.00118   1.68790
   D191      -2.50806   0.00000  -0.00069   0.00179   0.00110  -2.50696
   D192      -2.39202  -0.00001  -0.00079   0.00242   0.00163  -2.39039
   D193      -0.31905  -0.00003  -0.00146   0.00258   0.00112  -0.31793
   D194       1.76935  -0.00004  -0.00083   0.00187   0.00104   1.77039
   D195       2.00862   0.00001  -0.00035   0.00271   0.00236   2.01098
   D196      -2.20160   0.00000  -0.00103   0.00287   0.00184  -2.19975
   D197      -0.11319  -0.00001  -0.00040   0.00216   0.00177  -0.11142
   D198       2.98702   0.00013   0.00075  -0.00057   0.00018   2.98719
   D199       0.90807   0.00010   0.00068  -0.00134  -0.00066   0.90741
   D200      -1.24572   0.00013   0.00122  -0.00172  -0.00050  -1.24622
   D201      -1.30936   0.00003   0.00036  -0.00088  -0.00052  -1.30988
   D202       2.89488  -0.00000   0.00029  -0.00165  -0.00136   2.89352
   D203       0.74110   0.00003   0.00083  -0.00203  -0.00120   0.73990
   D204       0.62732  -0.00001   0.00010  -0.00088  -0.00078   0.62654
   D205      -1.45163  -0.00004   0.00003  -0.00165  -0.00162  -1.45324
   D206       2.67778  -0.00001   0.00056  -0.00202  -0.00146   2.67632
   D207      -0.96363   0.00001   0.00115   0.00096   0.00211  -0.96153
   D208       1.18591  -0.00004   0.00123   0.00010   0.00134   1.18725
   D209      -3.07770  -0.00004   0.00113   0.00067   0.00179  -3.07591
   D210       1.09029   0.00000   0.00103   0.00113   0.00216   1.09245
   D211      -3.04334  -0.00005   0.00111   0.00028   0.00138  -3.04196
   D212      -1.02377  -0.00005   0.00100   0.00084   0.00184  -1.02193
   D213      -3.03198   0.00018   0.00140   0.00158   0.00298  -3.02900
   D214      -0.88243   0.00013   0.00148   0.00073   0.00221  -0.88022
   D215       1.13714   0.00012   0.00137   0.00129   0.00266   1.13981
   D216       1.03584   0.00003  -0.00057   0.00002  -0.00055   1.03530
   D217      -1.08566   0.00010  -0.00159   0.00087  -0.00072  -1.08639
   D218      -3.14061  -0.00000  -0.00058  -0.00053  -0.00112   3.14146
   D219      -1.00889   0.00002  -0.00053  -0.00011  -0.00063  -1.00953
   D220      -3.13040   0.00009  -0.00155   0.00074  -0.00081  -3.13121
   D221       1.09784  -0.00001  -0.00054  -0.00066  -0.00120   1.09663
   D222      -3.13250  -0.00002  -0.00062   0.00020  -0.00041  -3.13291
   D223       1.02918   0.00005  -0.00164   0.00105  -0.00059   1.02859
   D224      -1.02577  -0.00006  -0.00063  -0.00035  -0.00098  -1.02675
   D225      -1.12253   0.00015   0.00179   0.00231   0.00410  -1.11843
   D226       1.03896  -0.00002   0.00084   0.00189   0.00273   1.04169
   D227       3.08264   0.00003   0.00131   0.00253   0.00384   3.08648
   D228       0.91430   0.00007   0.00195   0.00191   0.00386   0.91816
   D229       3.07579  -0.00010   0.00100   0.00149   0.00248   3.07827
   D230      -1.16371  -0.00004   0.00147   0.00212   0.00359  -1.16012
   D231       3.06561   0.00013   0.00155   0.00184   0.00339   3.06900
   D232      -1.05608  -0.00004   0.00060   0.00142   0.00201  -1.05407
   D233       0.98760   0.00002   0.00107   0.00206   0.00313   0.99072
   D234       2.34097  -0.00034  -0.00103  -0.00155  -0.00259   2.33838
   D235      -1.83566  -0.00036  -0.00014  -0.00206  -0.00219  -1.83785
   D236       0.23126  -0.00025  -0.00073  -0.00100  -0.00173   0.22953
   D237       0.10596  -0.00005  -0.00078  -0.00014  -0.00092   0.10504
   D238       2.21252  -0.00007   0.00012  -0.00064  -0.00053   2.21199
   D239      -2.00375   0.00004  -0.00048   0.00042  -0.00006  -2.00381
   D240      -1.88859   0.00001  -0.00142   0.00014  -0.00127  -1.88986
   D241       0.21797  -0.00001  -0.00052  -0.00036  -0.00088   0.21709
   D242       2.28488   0.00010  -0.00112   0.00070  -0.00041   2.28447
   D243      -0.45597   0.00002   0.00060  -0.00273  -0.00213  -0.45810
   D244      -2.52961   0.00001   0.00033  -0.00181  -0.00149  -2.53110
   D245       1.62336   0.00001   0.00040  -0.00238  -0.00198   1.62138
   D246      -2.59642  -0.00000   0.00069  -0.00308  -0.00238  -2.59880
   D247       1.61312  -0.00001   0.00042  -0.00216  -0.00174   1.61139
   D248      -0.51709  -0.00001   0.00049  -0.00272  -0.00223  -0.51932
   D249       1.62409  -0.00000   0.00061  -0.00366  -0.00305   1.62104
   D250      -0.44955  -0.00001   0.00034  -0.00274  -0.00240  -0.45196
   D251      -2.57977  -0.00001   0.00041  -0.00331  -0.00290  -2.58266
   D252      -1.75931   0.00003   0.00121  -0.00416  -0.00295  -1.76226
   D253       0.32863   0.00003   0.00122  -0.00402  -0.00281   0.32582
   D254       2.44482   0.00002   0.00127  -0.00444  -0.00317   2.44166
   D255       2.55736   0.00002   0.00103  -0.00336  -0.00233   2.55503
   D256      -1.63788   0.00002   0.00103  -0.00322  -0.00218  -1.64006
   D257       0.47831   0.00001   0.00109  -0.00363  -0.00254   0.47577
   D258       0.39510   0.00000   0.00084  -0.00409  -0.00324   0.39186
   D259       2.48304  -0.00000   0.00085  -0.00395  -0.00310   2.47995
   D260      -1.68395  -0.00001   0.00090  -0.00436  -0.00346  -1.68740
         Item               Value     Threshold  Converged?
 Maximum Force            0.000455     0.000450     NO 
 RMS     Force            0.000083     0.000300     YES
 Maximum Displacement     0.109176     0.001800     NO 
 RMS     Displacement     0.011249     0.001200     NO 
 Predicted change in Energy=-2.092789D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C25H39NO9
 Framework group  C1[X(C25H39NO9)]
 Deg. of freedom   216
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -0.335418   -2.495763    1.488499
      2          1           0       -0.976304   -3.084939    1.049467
      3          8           0        5.277761   -1.110792   -0.812834
      4          1           0        5.375804   -0.915236    0.136659
      5          8           0        2.180232    0.661472    1.607208
      6          8           0        0.787170    3.385929   -0.187473
      7          8           0       -1.769746   -2.590874   -0.712448
      8          1           0       -0.994177   -2.771115   -1.274942
      9          8           0        0.862199   -2.529890   -1.204635
     10          8           0       -4.641564    0.321212    1.206839
     11          8           0       -3.875281   -0.506652   -1.897933
     12          8           0        4.190492   -0.207624    1.558678
     13          7           0       -0.064719   -0.184722    1.519009
     14          6           0       -2.807043   -1.050964    0.702543
     15          1           0       -3.619829   -1.573724    0.184545
     16          1           0       -2.692200   -1.527049    1.687031
     17          6           0        0.784224    1.005148   -0.421204
     18          6           0       -0.431617   -0.223864    2.930329
     19          1           0       -1.340539   -0.829692    3.036483
     20          1           0       -0.707022    0.807277    3.216408
     21          6           0       -2.810069    0.357343   -1.650318
     22          1           0       -2.675729    1.015998   -2.535644
     23          6           0        3.184010    0.095573    0.952215
     24          6           0        2.960808    2.451711   -0.675451
     25          1           0        3.195728    2.613880    0.389186
     26          1           0        3.328868    3.337938   -1.218447
     27          6           0       -0.245315   -1.358325    0.670500
     28          6           0       -1.562516   -1.286421   -0.167649
     29          6           0       -0.650498    1.045382   -1.022987
     30          1           0       -0.487888    1.446877   -2.035876
     31          6           0        0.782347    0.851130    1.099876
     32          1           0        0.513694    1.785331    1.606708
     33          6           0        3.060803   -0.072053   -0.561690
     34          6           0        1.024775   -1.527707   -0.218142
     35          1           0        1.767172   -1.884428    0.516243
     36          6           0       -1.686906    1.983879   -0.335560
     37          1           0       -1.424442    2.221581    0.703660
     38          1           0       -1.740524    2.944083   -0.869434
     39          6           0        3.638231    1.202058   -1.206113
     40          1           0        4.723129    1.233799   -1.028884
     41          1           0        3.491290    1.120369   -2.298970
     42          6           0       -3.026898    1.236457   -0.415028
     43          1           0       -3.875249    1.922767   -0.556920
     44          6           0        1.564266   -0.240336   -0.901056
     45          1           0        1.454374   -0.362733   -1.990687
     46          6           0       -3.275088    0.391639    0.860152
     47          1           0       -2.733296    0.872318    1.697927
     48          6           0        3.904874   -1.279464   -1.025814
     49          1           0        3.554111   -2.201291   -0.527725
     50          1           0        3.751935   -1.410774   -2.110420
     51          6           0        1.452423    2.344518   -0.859190
     52          1           0        1.259104    2.426360   -1.947816
     53          6           0       -1.432369   -0.259966   -1.309393
     54          1           0       -0.982984   -0.776037   -2.171740
     55          6           0       -3.745052   -1.270597   -3.064180
     56          1           0       -4.705264   -1.783694   -3.229878
     57          1           0       -2.948144   -2.031155   -2.966711
     58          1           0       -3.527008   -0.630247   -3.943987
     59          6           0        1.263451   -3.841133   -0.860306
     60          1           0        1.108427   -4.464110   -1.753996
     61          1           0        0.672395   -4.247566   -0.022776
     62          1           0        2.333192   -3.870969   -0.586470
     63          6           0       -5.129978    1.446471    1.875205
     64          1           0       -6.189465    1.257973    2.110255
     65          1           0       -5.068961    2.367924    1.260752
     66          1           0       -4.580800    1.628256    2.822663
     67          6           0        0.715464    4.601608   -0.876079
     68          1           0        0.180765    4.487197   -1.841124
     69          1           0        1.715661    5.032507   -1.076927
     70          1           0        0.153786    5.304106   -0.241372
     71          6           0        0.639003   -0.753766    3.884005
     72          1           0        0.930248   -1.777154    3.598367
     73          1           0        0.240157   -0.779051    4.913574
     74          1           0        1.538286   -0.118584    3.872552
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.1878265           0.1082608           0.0973023
 Standard basis: def2SVPP (5D, 7F)
 There are   603 symmetry adapted cartesian basis functions of A   symmetry.
 There are   568 symmetry adapted basis functions of A   symmetry.
   568 basis functions,  1031 primitive gaussians,   603 cartesian basis functions
   134 alpha electrons      134 beta electrons
       nuclear repulsion energy      4768.4202389421 Hartrees.
 NAtoms=   74 NActive=   74 NUniq=   74 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Nuclear repulsion after empirical dispersion term =     4768.3233542176 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : C-PCM.
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : On-the-fly selection.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   74.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Chloroform, Eps=   4.711300 Eps(inf)=   2.090627
 ------------------------------------------------------------------------------
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   41616 NPrTT=  166748 LenC2=   38214 LenP2D=  100306.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   568 RedAO= T EigKep=  3.07D-04  NBF=   568
 NBsUse=   568 1.00D-06 EigRej= -1.00D+00 NBFU=   568
 Initial guess from the checkpoint file:  "checkpoint.chk"
 B after Tr=    -0.000000   -0.000000   -0.000000
         Rot=    0.999996    0.002360   -0.000270    0.001582 Ang=   0.33 deg.
 ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor= 4639 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor= 4639 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Inv3:  Mode=1 IEnd=    42638700.
 Iteration    1 A*A^-1 deviation from unit magnitude is 1.51D-14 for   3757.
 Iteration    1 A*A^-1 deviation from orthogonality  is 6.05D-15 for   3757    887.
 Iteration    1 A^-1*A deviation from unit magnitude is 1.51D-14 for   3757.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.78D-15 for   3310   2401.
 Error on total polarization charges =  0.00896
 SCF Done:  E(RwB97XD) =  -1706.07875344     A.U. after   10 cycles
            NFock= 10  Conv=0.51D-08     -V/T= 2.0094
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   41616 NPrTT=  166748 LenC2=   38214 LenP2D=  100306.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8          -0.000054704    0.000215298    0.000335771
      2        1           0.000131705    0.000080323   -0.000049156
      3        8          -0.000079873   -0.000066006   -0.000127479
      4        1          -0.000107431    0.000032348    0.000253686
      5        8          -0.000025726    0.000112902   -0.000205485
      6        8          -0.000000356   -0.000185229   -0.000036170
      7        8           0.000183672    0.000328423    0.000004651
      8        1          -0.000106292   -0.000280429   -0.000176140
      9        8          -0.000424318   -0.000629927   -0.000406963
     10        8           0.000033052   -0.000079827    0.000185178
     11        8          -0.000162981   -0.000109182   -0.000046037
     12        8          -0.000189922    0.000272142   -0.000090084
     13        7           0.000038836    0.000053778    0.000022343
     14        6          -0.000046128    0.000033300    0.000142763
     15        1          -0.000014181   -0.000027281    0.000053700
     16        1           0.000058513   -0.000036595   -0.000027051
     17        6          -0.000003574   -0.000019007   -0.000046048
     18        6          -0.000073206    0.000016627   -0.000013145
     19        1          -0.000001289   -0.000042175    0.000010038
     20        1           0.000008130    0.000039198   -0.000059776
     21        6           0.000039028    0.000082689   -0.000129731
     22        1          -0.000032274   -0.000004838   -0.000010783
     23        6           0.000414902   -0.000426267    0.000444899
     24        6          -0.000030404   -0.000019289   -0.000054007
     25        1           0.000008169   -0.000079892   -0.000013548
     26        1           0.000016774    0.000076458    0.000000333
     27        6          -0.000092842    0.000089863    0.000179999
     28        6           0.000339095   -0.000183736   -0.000124513
     29        6           0.000081744    0.000141485    0.000151555
     30        1          -0.000007827   -0.000028791    0.000018840
     31        6           0.000126363   -0.000024543   -0.000079678
     32        1          -0.000117514    0.000027621    0.000078170
     33        6           0.000024006    0.000242231   -0.000289693
     34        6          -0.000162660    0.000116461    0.000124161
     35        1          -0.000071280    0.000008713   -0.000034257
     36        6          -0.000072590   -0.000079330   -0.000033250
     37        1          -0.000042357   -0.000011511    0.000024815
     38        1          -0.000081655    0.000073840    0.000025180
     39        6           0.000051304   -0.000041561    0.000211810
     40        1           0.000029623    0.000023406   -0.000086173
     41        1          -0.000012538    0.000035987    0.000017277
     42        6          -0.000090039    0.000020089    0.000093878
     43        1          -0.000018003    0.000016992    0.000042278
     44        6           0.000034802   -0.000018377   -0.000118761
     45        1          -0.000053102    0.000029364   -0.000025934
     46        6           0.000199315   -0.000026004   -0.000116168
     47        1          -0.000005457   -0.000011827    0.000064580
     48        6           0.000025199   -0.000073722   -0.000205591
     49        1           0.000050877    0.000131144   -0.000103226
     50        1           0.000065488    0.000069838   -0.000008002
     51        6           0.000154565    0.000088039    0.000049093
     52        1          -0.000020320    0.000009789   -0.000061864
     53        6           0.000121195   -0.000162479    0.000012323
     54        1          -0.000062864    0.000052433   -0.000005918
     55        6           0.000059602    0.000117066    0.000206329
     56        1          -0.000084316   -0.000034502    0.000017450
     57        1           0.000055254   -0.000034391   -0.000007338
     58        1          -0.000029618    0.000090364   -0.000018053
     59        6           0.000338771    0.000434678    0.000152108
     60        1           0.000124683   -0.000169371    0.000261381
     61        1          -0.000437313   -0.000318849   -0.000112911
     62        1           0.000063483   -0.000061967    0.000090149
     63        6          -0.000070156   -0.000010058   -0.000117790
     64        1          -0.000037448   -0.000056123    0.000040927
     65        1          -0.000048254    0.000107027   -0.000016599
     66        1           0.000063378   -0.000034782   -0.000068357
     67        6          -0.000033287    0.000138507   -0.000073486
     68        1          -0.000050211    0.000006989    0.000080944
     69        1           0.000051836    0.000058137   -0.000008964
     70        1          -0.000011545   -0.000040354   -0.000053470
     71        6           0.000038517   -0.000058984   -0.000054276
     72        1           0.000024463    0.000028361   -0.000016672
     73        1           0.000002753   -0.000068489    0.000000195
     74        1           0.000006757    0.000053788   -0.000064255
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000629927 RMS     0.000135393

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000952036 RMS     0.000126071
 Search for a local minimum.
 Step number  35 out of a maximum of  444
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    8    9   10   11   12
                                                     13   14   15   16   17
                                                     18   19   20   21   22
                                                     23   24   25   26   27
                                                     28   29   30   31   32
                                                     33   34   35
 DE=  3.43D-06 DEPred=-2.09D-05 R=-1.64D-01
 Trust test=-1.64D-01 RLast= 7.89D-02 DXMaxT set to 5.00D-02
 ITU= -1 -1  0 -1  1 -1  0  1 -1  0  0  1  0  0 -1  0  0  0  0  1
 ITU=  1  1  1  0  1  0  1  1  0  1  1  0  0  1  0
     Eigenvalues ---    0.00000   0.00187   0.00324   0.00442   0.00550
     Eigenvalues ---    0.00619   0.00648   0.00699   0.00757   0.00905
     Eigenvalues ---    0.01037   0.01092   0.01253   0.01262   0.01363
     Eigenvalues ---    0.01397   0.01417   0.01422   0.01503   0.01526
     Eigenvalues ---    0.01664   0.01834   0.01946   0.02186   0.02392
     Eigenvalues ---    0.02444   0.02469   0.02713   0.03079   0.03150
     Eigenvalues ---    0.03260   0.03355   0.03752   0.03837   0.04011
     Eigenvalues ---    0.04108   0.04144   0.04214   0.04372   0.04465
     Eigenvalues ---    0.04520   0.04602   0.04744   0.04783   0.04817
     Eigenvalues ---    0.04875   0.04975   0.05013   0.05100   0.05317
     Eigenvalues ---    0.05338   0.05393   0.05444   0.05458   0.05554
     Eigenvalues ---    0.05596   0.05637   0.05710   0.05778   0.05813
     Eigenvalues ---    0.05890   0.05971   0.06132   0.06530   0.06636
     Eigenvalues ---    0.06943   0.07080   0.07138   0.07221   0.07301
     Eigenvalues ---    0.07588   0.07766   0.07890   0.07991   0.08119
     Eigenvalues ---    0.08212   0.08399   0.08518   0.08947   0.09035
     Eigenvalues ---    0.09171   0.09825   0.09934   0.09975   0.09980
     Eigenvalues ---    0.10066   0.10193   0.10357   0.10434   0.10470
     Eigenvalues ---    0.10498   0.10520   0.10596   0.10813   0.11088
     Eigenvalues ---    0.11265   0.11668   0.11857   0.12230   0.12807
     Eigenvalues ---    0.12990   0.13247   0.14219   0.14522   0.14880
     Eigenvalues ---    0.15097   0.15614   0.15862   0.15921   0.15985
     Eigenvalues ---    0.15994   0.16001   0.16001   0.16002   0.16013
     Eigenvalues ---    0.16026   0.16062   0.16141   0.16281   0.16322
     Eigenvalues ---    0.16501   0.16537   0.17422   0.17976   0.18098
     Eigenvalues ---    0.18416   0.18956   0.19346   0.19541   0.21604
     Eigenvalues ---    0.22254   0.23154   0.23389   0.24066   0.24321
     Eigenvalues ---    0.24655   0.24925   0.25120   0.25310   0.25594
     Eigenvalues ---    0.25867   0.25939   0.26188   0.26289   0.26516
     Eigenvalues ---    0.27129   0.27428   0.27725   0.28176   0.28307
     Eigenvalues ---    0.28359   0.28894   0.29247   0.29380   0.29806
     Eigenvalues ---    0.30139   0.31894   0.32314   0.33027   0.33705
     Eigenvalues ---    0.35486   0.37079   0.37790   0.38839   0.39257
     Eigenvalues ---    0.40464   0.41181   0.41564   0.41695   0.42133
     Eigenvalues ---    0.42238   0.42559   0.42730   0.43646   0.45167
     Eigenvalues ---    0.46876   0.51100   0.51296   0.51356   0.51382
     Eigenvalues ---    0.51388   0.51402   0.51427   0.51459   0.51715
     Eigenvalues ---    0.53076   0.53322   0.53351   0.53363   0.53379
     Eigenvalues ---    0.53393   0.53415   0.53427   0.53441   0.53644
     Eigenvalues ---    0.53722   0.54190   0.54274   0.54923   0.55151
     Eigenvalues ---    0.55419   0.55434   0.55447   0.55463   0.55478
     Eigenvalues ---    0.55501   0.55503   0.55597   0.55609   0.55699
     Eigenvalues ---    0.55818   0.56185   0.68833   0.96884   1.00617
     Eigenvalues ---    1.00965
 Eigenvalue     1 is   3.46D-07 Eigenvector:
                          D26       D25       D24       D21       D22
   1                   -0.56046  -0.55248  -0.54771  -0.12523  -0.12438
                          D23      D234      D235      D236       D19
   1                   -0.11225  -0.05232  -0.04910  -0.04661   0.03702
 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:    35   34   33   32   31   30   29   28   27   26
 RFO step:  Lambda=-7.75315230D-05.
 DIIS inversion failure, remove point  10.
 RFO-DIIS uses    9 points instead of   10
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did     9 forward-backward iterations
 DidBck=T Rises=T En-DIIS coefs:    0.30553    0.00000    0.49771    0.00000    0.00000
                  En-DIIS coefs:    0.00000    0.00000    0.00000    0.19676    0.00000
 Iteration  1 RMS(Cart)=  0.00408859 RMS(Int)=  0.00000971
 Iteration  2 RMS(Cart)=  0.00001236 RMS(Int)=  0.00000015
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000015
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.84247   0.00011   0.00029   0.00000   0.00029   1.84276
    R2        2.65304   0.00014  -0.00004   0.00000  -0.00004   2.65299
    R3        1.84129   0.00024   0.00039   0.00000   0.00039   1.84168
    R4        2.64469   0.00022   0.00017   0.00000   0.00017   2.64486
    R5        2.50474  -0.00017  -0.00035   0.00000  -0.00035   2.50439
    R6        2.83298  -0.00015  -0.00018   0.00000  -0.00018   2.83279
    R7        2.65794  -0.00010  -0.00044   0.00000  -0.00044   2.65751
    R8        2.64372  -0.00016  -0.00038   0.00000  -0.00038   2.64334
    R9        1.84226   0.00032   0.00060   0.00000   0.00060   1.84286
   R10        2.69996   0.00015   0.00025   0.00000   0.00025   2.70021
   R11        2.67513   0.00016   0.00064   0.00000   0.00064   2.67577
   R12        2.67176  -0.00029  -0.00101   0.00000  -0.00101   2.67075
   R13        2.66740  -0.00010  -0.00020   0.00000  -0.00020   2.66720
   R14        2.63985  -0.00018  -0.00042   0.00000  -0.00042   2.63944
   R15        2.63376  -0.00016  -0.00027   0.00000  -0.00027   2.63350
   R16        2.64609  -0.00023  -0.00055   0.00000  -0.00055   2.64554
   R17        2.29330   0.00017   0.00017   0.00000   0.00017   2.29347
   R18        2.75665  -0.00013  -0.00003   0.00000  -0.00003   2.75662
   R19        2.75792  -0.00019   0.00022   0.00000   0.00022   2.75814
   R20        2.64979  -0.00005   0.00004   0.00000   0.00004   2.64982
   R21        2.07201  -0.00006  -0.00015   0.00000  -0.00015   2.07185
   R22        2.07789  -0.00007  -0.00022   0.00000  -0.00022   2.07768
   R23        2.90399   0.00001   0.00029   0.00000   0.00029   2.90428
   R24        2.88145  -0.00001   0.00030   0.00000   0.00030   2.88175
   R25        2.94105  -0.00026  -0.00022   0.00000  -0.00022   2.94084
   R26        2.88912   0.00009  -0.00013   0.00000  -0.00013   2.88899
   R27        2.92142   0.00001  -0.00031   0.00000  -0.00031   2.92111
   R28        2.94715  -0.00013  -0.00034   0.00000  -0.00034   2.94681
   R29        2.07391  -0.00004  -0.00010   0.00000  -0.00010   2.07381
   R30        2.08807  -0.00004  -0.00011   0.00000  -0.00011   2.08797
   R31        2.88858  -0.00013  -0.00029   0.00000  -0.00029   2.88829
   R32        2.10064  -0.00001  -0.00002   0.00000  -0.00002   2.10062
   R33        2.89431   0.00007   0.00032   0.00000   0.00032   2.89462
   R34        2.92472  -0.00015  -0.00016   0.00000  -0.00016   2.92456
   R35        2.88775   0.00005  -0.00005   0.00000  -0.00005   2.88770
   R36        2.08294  -0.00006  -0.00009   0.00000  -0.00009   2.08284
   R37        2.08360  -0.00006  -0.00011   0.00000  -0.00011   2.08349
   R38        2.86724  -0.00006  -0.00011   0.00000  -0.00011   2.86713
   R39        2.87864   0.00003  -0.00005   0.00000  -0.00005   2.87859
   R40        2.95347   0.00035   0.00057   0.00000   0.00057   2.95404
   R41        2.94670   0.00066   0.00058   0.00000   0.00058   2.94728
   R42        2.91173  -0.00009  -0.00015   0.00000  -0.00015   2.91158
   R43        2.08178   0.00002   0.00006   0.00000   0.00006   2.08184
   R44        2.94426  -0.00015  -0.00071   0.00000  -0.00071   2.94355
   R45        2.92590  -0.00006  -0.00032   0.00000  -0.00032   2.92558
   R46        2.07163   0.00001   0.00003   0.00000   0.00003   2.07166
   R47        2.91046   0.00009   0.00027   0.00000   0.00027   2.91073
   R48        2.91723  -0.00030  -0.00027   0.00000  -0.00027   2.91697
   R49        2.91882   0.00014   0.00016   0.00000   0.00016   2.91898
   R50        2.08532   0.00005  -0.00004   0.00000  -0.00004   2.08529
   R51        2.93653  -0.00036  -0.00027   0.00000  -0.00027   2.93626
   R52        2.07472   0.00003   0.00004   0.00000   0.00004   2.07475
   R53        2.07860  -0.00009  -0.00028   0.00000  -0.00028   2.07832
   R54        2.90338  -0.00005  -0.00016   0.00000  -0.00016   2.90322
   R55        2.07820  -0.00007  -0.00014   0.00000  -0.00014   2.07806
   R56        2.08949  -0.00004  -0.00006   0.00000  -0.00006   2.08943
   R57        2.07943  -0.00001  -0.00001   0.00000  -0.00001   2.07942
   R58        2.92840  -0.00016  -0.00055   0.00000  -0.00055   2.92786
   R59        2.08243  -0.00001  -0.00009   0.00000  -0.00009   2.08235
   R60        2.09279   0.00006   0.00018   0.00000   0.00018   2.09297
   R61        2.08803   0.00014   0.00006   0.00000   0.00006   2.08809
   R62        2.08471  -0.00002  -0.00006   0.00000  -0.00006   2.08465
   R63        2.09511   0.00002   0.00009   0.00000   0.00009   2.09519
   R64        2.08035   0.00000  -0.00000   0.00000  -0.00000   2.08034
   R65        2.08104  -0.00007  -0.00015   0.00000  -0.00015   2.08089
   R66        2.08985  -0.00005  -0.00013   0.00000  -0.00013   2.08972
   R67        2.09722  -0.00010  -0.00019   0.00000  -0.00019   2.09702
   R68        2.07940  -0.00020  -0.00042   0.00000  -0.00042   2.07898
   R69        2.08384  -0.00036  -0.00051   0.00000  -0.00051   2.08333
   R70        2.08746  -0.00000  -0.00003   0.00000  -0.00003   2.08744
   R71        2.08153  -0.00007  -0.00015   0.00000  -0.00015   2.08138
   R72        2.09611  -0.00012  -0.00024   0.00000  -0.00024   2.09587
   R73        2.09778  -0.00010  -0.00021   0.00000  -0.00021   2.09757
   R74        2.09607  -0.00009  -0.00019   0.00000  -0.00019   2.09588
   R75        2.09275  -0.00007  -0.00012   0.00000  -0.00012   2.09263
   R76        2.08028  -0.00006  -0.00011   0.00000  -0.00011   2.08017
   R77        2.08190  -0.00000  -0.00011   0.00000  -0.00011   2.08179
   R78        2.08704  -0.00006  -0.00010   0.00000  -0.00010   2.08694
   R79        2.08067  -0.00008  -0.00017   0.00000  -0.00017   2.08050
    A1        1.84357  -0.00002  -0.00037   0.00000  -0.00037   1.84321
    A2        1.84543   0.00024   0.00040   0.00000   0.00040   1.84583
    A3        2.20550  -0.00000   0.00006   0.00000   0.00006   2.20555
    A4        2.01814   0.00009   0.00051   0.00000   0.00051   2.01865
    A5        1.84775   0.00010   0.00038   0.00000   0.00038   1.84813
    A6        2.04235  -0.00011   0.00010   0.00000   0.00010   2.04244
    A7        1.99961   0.00010   0.00038   0.00000   0.00038   1.99999
    A8        1.99885   0.00002   0.00022   0.00000   0.00022   1.99908
    A9        2.10574  -0.00023  -0.00028   0.00000  -0.00028   2.10546
   A10        2.04986   0.00020  -0.00011   0.00000  -0.00011   2.04976
   A11        2.08865   0.00003   0.00034   0.00000   0.00034   2.08899
   A12        1.86918  -0.00000  -0.00029   0.00000  -0.00029   1.86889
   A13        1.83357  -0.00001  -0.00030   0.00000  -0.00030   1.83327
   A14        1.84664  -0.00001  -0.00069   0.00000  -0.00069   1.84595
   A15        1.93486   0.00003   0.00011   0.00000   0.00011   1.93496
   A16        1.92746  -0.00001   0.00007   0.00000   0.00007   1.92753
   A17        2.03989   0.00000   0.00093   0.00000   0.00093   2.04083
   A18        1.96727  -0.00005  -0.00042   0.00000  -0.00042   1.96686
   A19        1.94545   0.00015   0.00057   0.00000   0.00057   1.94602
   A20        1.83815  -0.00010  -0.00041   0.00000  -0.00041   1.83774
   A21        1.80110  -0.00005  -0.00009   0.00000  -0.00009   1.80100
   A22        1.94599   0.00006   0.00079   0.00000   0.00079   1.94678
   A23        1.96984   0.00000  -0.00042   0.00000  -0.00042   1.96942
   A24        1.89304   0.00003   0.00017   0.00000   0.00017   1.89321
   A25        1.86307   0.00002  -0.00027   0.00000  -0.00027   1.86280
   A26        2.02278  -0.00010   0.00025   0.00000   0.00025   2.02304
   A27        1.85842  -0.00003  -0.00042   0.00000  -0.00042   1.85800
   A28        1.90536   0.00000   0.00003   0.00000   0.00003   1.90540
   A29        1.91404   0.00009   0.00017   0.00000   0.00017   1.91422
   A30        1.89461   0.00008   0.00054   0.00000   0.00054   1.89515
   A31        1.97242   0.00001  -0.00047   0.00000  -0.00047   1.97195
   A32        2.06260  -0.00009  -0.00076   0.00000  -0.00076   2.06184
   A33        1.89585  -0.00000   0.00055   0.00000   0.00055   1.89640
   A34        1.87989  -0.00003   0.00019   0.00000   0.00019   1.88008
   A35        1.74903   0.00003   0.00002   0.00000   0.00002   1.74906
   A36        2.08036  -0.00008  -0.00000   0.00000  -0.00000   2.08036
   A37        2.06615  -0.00000   0.00007   0.00000   0.00007   2.06621
   A38        2.13477   0.00009   0.00013   0.00000   0.00014   2.13490
   A39        1.86113  -0.00002  -0.00030   0.00000  -0.00030   1.86083
   A40        1.94318  -0.00001   0.00016   0.00000   0.00016   1.94334
   A41        1.91548   0.00002   0.00039   0.00000   0.00039   1.91586
   A42        1.91847   0.00005   0.00027   0.00000   0.00027   1.91875
   A43        1.90467  -0.00001  -0.00036   0.00000  -0.00036   1.90430
   A44        1.91979  -0.00002  -0.00017   0.00000  -0.00017   1.91962
   A45        1.89727  -0.00010  -0.00048   0.00000  -0.00048   1.89679
   A46        1.87093   0.00005   0.00021   0.00000   0.00021   1.87114
   A47        1.87163   0.00016   0.00080   0.00000   0.00080   1.87243
   A48        1.95960  -0.00021  -0.00048   0.00000  -0.00048   1.95912
   A49        1.89430  -0.00001  -0.00006   0.00000  -0.00006   1.89424
   A50        1.96692   0.00013   0.00004   0.00000   0.00005   1.96696
   A51        1.81146   0.00001   0.00012   0.00000   0.00012   1.81158
   A52        1.85951   0.00010  -0.00043   0.00000  -0.00043   1.85909
   A53        1.91550  -0.00003   0.00030   0.00000   0.00030   1.91580
   A54        1.96699  -0.00010  -0.00042   0.00000  -0.00042   1.96657
   A55        1.96702  -0.00000   0.00021   0.00000   0.00021   1.96723
   A56        1.93568   0.00003   0.00019   0.00000   0.00019   1.93587
   A57        1.80171   0.00004   0.00013   0.00000   0.00013   1.80184
   A58        2.04676  -0.00020  -0.00015   0.00000  -0.00015   2.04661
   A59        2.11210   0.00008  -0.00014   0.00000  -0.00014   2.11195
   A60        1.85910   0.00002  -0.00005   0.00000  -0.00005   1.85905
   A61        1.78414  -0.00002   0.00006   0.00000   0.00006   1.78420
   A62        1.82713   0.00009   0.00018   0.00000   0.00018   1.82731
   A63        1.94838  -0.00006  -0.00043   0.00000  -0.00043   1.94795
   A64        1.92655   0.00005   0.00010   0.00000   0.00010   1.92664
   A65        1.75164  -0.00006  -0.00058   0.00000  -0.00058   1.75106
   A66        1.95255  -0.00001  -0.00009   0.00000  -0.00009   1.95246
   A67        1.92121   0.00002   0.00026   0.00000   0.00026   1.92147
   A68        1.95458   0.00005   0.00071   0.00000   0.00071   1.95529
   A69        1.86873  -0.00001   0.00002   0.00000   0.00002   1.86875
   A70        1.88379   0.00006   0.00002   0.00000   0.00002   1.88381
   A71        1.91705   0.00002  -0.00005   0.00000  -0.00005   1.91700
   A72        1.94084  -0.00004  -0.00013   0.00000  -0.00013   1.94070
   A73        1.89238   0.00014   0.00038   0.00000   0.00038   1.89276
   A74        1.95897  -0.00016  -0.00023   0.00000  -0.00023   1.95873
   A75        1.96113   0.00095   0.00173   0.00000   0.00173   1.96286
   A76        1.88828  -0.00011  -0.00012   0.00000  -0.00012   1.88816
   A77        1.89665  -0.00074  -0.00196   0.00000  -0.00196   1.89469
   A78        1.77606   0.00007   0.00017   0.00000   0.00017   1.77623
   A79        2.03000  -0.00020  -0.00049   0.00000  -0.00049   2.02951
   A80        1.90362   0.00008   0.00087   0.00000   0.00087   1.90448
   A81        1.97037  -0.00000  -0.00015   0.00000  -0.00015   1.97022
   A82        1.92209  -0.00001   0.00030   0.00000   0.00030   1.92238
   A83        1.83828  -0.00003   0.00007   0.00000   0.00007   1.83835
   A84        1.85675  -0.00002  -0.00034   0.00000  -0.00034   1.85642
   A85        1.94205   0.00002  -0.00022   0.00000  -0.00022   1.94183
   A86        1.93591   0.00004   0.00037   0.00000   0.00037   1.93628
   A87        1.94724   0.00003   0.00007   0.00000   0.00007   1.94731
   A88        1.93940   0.00005   0.00051   0.00000   0.00051   1.93991
   A89        1.92537  -0.00003  -0.00008   0.00000  -0.00008   1.92530
   A90        1.90319  -0.00002  -0.00012   0.00000  -0.00012   1.90306
   A91        1.87823  -0.00004  -0.00020   0.00000  -0.00020   1.87803
   A92        1.86765  -0.00000  -0.00021   0.00000  -0.00021   1.86744
   A93        1.76958  -0.00000   0.00078   0.00000   0.00078   1.77035
   A94        1.94243   0.00004   0.00030   0.00000   0.00030   1.94272
   A95        1.95351  -0.00003  -0.00057   0.00000  -0.00057   1.95295
   A96        1.95590   0.00002  -0.00025   0.00000  -0.00025   1.95565
   A97        1.94157   0.00002  -0.00006   0.00000  -0.00006   1.94151
   A98        1.89933  -0.00004  -0.00016   0.00000  -0.00016   1.89917
   A99        1.91037   0.00003   0.00016   0.00000   0.00016   1.91053
   A100       1.93462   0.00020   0.00067   0.00000   0.00067   1.93529
   A101       1.92419   0.00007   0.00026   0.00000   0.00026   1.92445
   A102       1.90738  -0.00022  -0.00013   0.00000  -0.00013   1.90725
   A103       1.90303  -0.00001  -0.00024   0.00000  -0.00024   1.90279
   A104       1.88379  -0.00007  -0.00075   0.00000  -0.00075   1.88304
   A105       1.84974  -0.00002  -0.00013   0.00000  -0.00013   1.84961
   A106       1.96531   0.00001   0.00008   0.00000   0.00008   1.96539
   A107       1.88542   0.00001  -0.00010   0.00000  -0.00010   1.88532
   A108       1.96228  -0.00001   0.00003   0.00000   0.00003   1.96231
   A109       1.91629   0.00002   0.00035   0.00000   0.00035   1.91664
   A110       1.88339  -0.00001  -0.00021   0.00000  -0.00021   1.88317
   A111       1.97810   0.00011   0.00028   0.00000   0.00028   1.97838
   A112       1.92129   0.00004   0.00006   0.00000   0.00006   1.92135
   A113       1.87545   0.00001   0.00024   0.00000   0.00024   1.87569
   A114       1.92115  -0.00010  -0.00049   0.00000  -0.00049   1.92066
   A115       1.88884  -0.00006  -0.00006   0.00000  -0.00006   1.88878
   A116       1.87537  -0.00000  -0.00003   0.00000  -0.00003   1.87534
   A117       1.87455  -0.00004   0.00006   0.00000   0.00006   1.87461
   A118       1.93760   0.00005   0.00038   0.00000   0.00038   1.93798
   A119       1.90901  -0.00001   0.00030   0.00000   0.00030   1.90931
   A120       2.03847  -0.00002   0.00013   0.00000   0.00013   2.03860
   A121       1.83843  -0.00004  -0.00052   0.00000  -0.00052   1.83791
   A122       1.86074   0.00005  -0.00037   0.00000  -0.00037   1.86037
   A123       1.93237  -0.00003  -0.00050   0.00000  -0.00050   1.93187
   A124       1.72541  -0.00002   0.00038   0.00000   0.00038   1.72579
   A125       1.95821   0.00006   0.00055   0.00000   0.00055   1.95876
   A126       2.05694  -0.00001  -0.00029   0.00000  -0.00029   2.05665
   A127       1.87825  -0.00005  -0.00025   0.00000  -0.00025   1.87800
   A128       1.91132   0.00007   0.00021   0.00000   0.00021   1.91153
   A129       1.87384   0.00005   0.00016   0.00000   0.00016   1.87400
   A130       1.94854   0.00002   0.00037   0.00000   0.00037   1.94890
   A131       1.94309   0.00002   0.00021   0.00000   0.00021   1.94331
   A132       1.89774  -0.00005  -0.00053   0.00000  -0.00053   1.89721
   A133       1.89744  -0.00001  -0.00000   0.00000  -0.00000   1.89744
   A134       1.90192  -0.00004  -0.00023   0.00000  -0.00023   1.90170
   A135       1.86219  -0.00043  -0.00155   0.00000  -0.00155   1.86064
   A136       1.95485   0.00077   0.00300   0.00000   0.00300   1.95785
   A137       1.93934  -0.00032  -0.00045   0.00000  -0.00045   1.93890
   A138       1.90993   0.00007   0.00037   0.00000   0.00037   1.91030
   A139       1.89914   0.00006  -0.00058   0.00000  -0.00058   1.89856
   A140       1.89740  -0.00017  -0.00086   0.00000  -0.00086   1.89655
   A141       1.87606   0.00003   0.00012   0.00000   0.00012   1.87618
   A142       1.96588   0.00002   0.00019   0.00000   0.00019   1.96608
   A143       1.94689   0.00001   0.00017   0.00000   0.00017   1.94706
   A144       1.88944  -0.00003  -0.00020   0.00000  -0.00020   1.88924
   A145       1.89836  -0.00002  -0.00014   0.00000  -0.00014   1.89822
   A146       1.88551  -0.00002  -0.00016   0.00000  -0.00016   1.88535
   A147       1.94263   0.00003   0.00019   0.00000   0.00019   1.94282
   A148       1.96177   0.00001   0.00013   0.00000   0.00013   1.96190
   A149       1.87223   0.00003   0.00013   0.00000   0.00013   1.87236
   A150       1.89412  -0.00002  -0.00015   0.00000  -0.00015   1.89398
   A151       1.89811  -0.00003  -0.00022   0.00000  -0.00022   1.89789
   A152       1.89345  -0.00002  -0.00010   0.00000  -0.00010   1.89336
   A153       1.92349  -0.00003   0.00023   0.00000   0.00023   1.92372
   A154       1.91411  -0.00001  -0.00016   0.00000  -0.00016   1.91396
   A155       1.94505   0.00003  -0.00002   0.00000  -0.00002   1.94504
   A156       1.89221   0.00001   0.00001   0.00000   0.00001   1.89221
   A157       1.89365   0.00001   0.00014   0.00000   0.00014   1.89379
   A158       1.89427  -0.00001  -0.00021   0.00000  -0.00021   1.89406
    D1        2.52215  -0.00017   0.00026   0.00000   0.00026   2.52241
    D2        0.40012   0.00011   0.00098   0.00000   0.00098   0.40110
    D3       -1.71625  -0.00015   0.00037   0.00000   0.00037  -1.71587
    D4        0.96650  -0.00004  -0.00020   0.00000  -0.00020   0.96630
    D5       -1.19354  -0.00002   0.00019   0.00000   0.00019  -1.19335
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   D227       3.08648  -0.00008  -0.00176   0.00000  -0.00176   3.08472
   D228       0.91816   0.00003  -0.00112   0.00000  -0.00112   0.91704
   D229       3.07827   0.00009  -0.00120   0.00000  -0.00120   3.07707
   D230      -1.16012  -0.00001  -0.00155   0.00000  -0.00155  -1.16167
   D231       3.06900  -0.00003  -0.00117   0.00000  -0.00117   3.06783
   D232      -1.05407   0.00002  -0.00126   0.00000  -0.00126  -1.05532
   D233       0.99072  -0.00007  -0.00160   0.00000  -0.00160   0.98912
   D234       2.33838   0.00053  -0.00032   0.00000  -0.00032   2.33805
   D235      -1.83785   0.00054   0.00022   0.00000   0.00022  -1.83764
   D236       0.22953   0.00037  -0.00057   0.00000  -0.00057   0.22896
   D237       0.10504   0.00003  -0.00057   0.00000  -0.00057   0.10446
   D238       2.21199   0.00005  -0.00003   0.00000  -0.00003   2.21196
   D239      -2.00381  -0.00013  -0.00082   0.00000  -0.00082  -2.00463
   D240      -1.88986   0.00001  -0.00109   0.00000  -0.00109  -1.89096
   D241       0.21709   0.00003  -0.00056   0.00000  -0.00056   0.21653
   D242       2.28447  -0.00015  -0.00134   0.00000  -0.00134   2.28313
   D243      -0.45810   0.00004   0.00198   0.00000   0.00198  -0.45611
   D244      -2.53110  -0.00001   0.00131   0.00000   0.00131  -2.52979
   D245       1.62138   0.00002   0.00173   0.00000   0.00173   1.62311
   D246      -2.59880   0.00005   0.00225   0.00000   0.00225  -2.59655
   D247       1.61139  -0.00000   0.00157   0.00000   0.00157   1.61296
   D248      -0.51932   0.00003   0.00200   0.00000   0.00200  -0.51732
   D249       1.62104   0.00004   0.00258   0.00000   0.00258   1.62362
   D250      -0.45196  -0.00002   0.00190   0.00000   0.00190  -0.45006
   D251      -2.58266   0.00001   0.00232   0.00000   0.00232  -2.58034
   D252      -1.76226   0.00000   0.00317   0.00000   0.00317  -1.75909
   D253       0.32582  -0.00002   0.00308   0.00000   0.00308   0.32890
   D254       2.44166  -0.00000   0.00339   0.00000   0.00339   2.44504
   D255       2.55503   0.00002   0.00259   0.00000   0.00259   2.55762
   D256      -1.64006  -0.00001   0.00249   0.00000   0.00249  -1.63757
   D257       0.47577   0.00001   0.00280   0.00000   0.00280   0.47857
   D258       0.39186   0.00001   0.00305   0.00000   0.00305   0.39491
   D259       2.47995  -0.00001   0.00296   0.00000   0.00296   2.48290
   D260      -1.68740   0.00000   0.00327   0.00000   0.00327  -1.68414
         Item               Value     Threshold  Converged?
 Maximum Force            0.000952     0.000450     NO 
 RMS     Force            0.000126     0.000300     YES
 Maximum Displacement     0.036874     0.001800     NO 
 RMS     Displacement     0.004089     0.001200     NO 
 Predicted change in Energy=-2.175433D-05
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C25H39NO9
 Framework group  C1[X(C25H39NO9)]
 Deg. of freedom   216
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -0.335002   -2.496513    1.487734
      2          1           0       -0.975594   -3.085590    1.047805
      3          8           0        5.278278   -1.108451   -0.812647
      4          1           0        5.377508   -0.912270    0.136807
      5          8           0        2.179545    0.661670    1.608947
      6          8           0        0.785023    3.386797   -0.187414
      7          8           0       -1.768943   -2.590354   -0.713908
      8          1           0       -0.993690   -2.770160   -1.277526
      9          8           0        0.865185   -2.526567   -1.208865
     10          8           0       -4.644400    0.317314    1.202894
     11          8           0       -3.874131   -0.507646   -1.895868
     12          8           0        4.189090   -0.208886    1.561031
     13          7           0       -0.064431   -0.185793    1.519466
     14          6           0       -2.806242   -1.051340    0.702609
     15          1           0       -3.618546   -1.575318    0.185256
     16          1           0       -2.690573   -1.527015    1.687069
     17          6           0        0.783973    1.006143   -0.419567
     18          6           0       -0.430849   -0.226739    2.930845
     19          1           0       -1.341072   -0.830614    3.036410
     20          1           0       -0.704244    0.804429    3.218527
     21          6           0       -2.809933    0.357750   -1.649580
     22          1           0       -2.676577    1.016270   -2.535142
     23          6           0        3.183743    0.097044    0.953877
     24          6           0        2.959764    2.453836   -0.673399
     25          1           0        3.194576    2.616437    0.391145
     26          1           0        3.326985    3.340413   -1.216272
     27          6           0       -0.244532   -1.358932    0.670010
     28          6           0       -1.561910   -1.286050   -0.168336
     29          6           0       -0.650789    1.046603   -1.020941
     30          1           0       -0.488739    1.449885   -2.033245
     31          6           0        0.781837    0.851146    1.101344
     32          1           0        0.513062    1.784651    1.609430
     33          6           0        3.060921   -0.070029   -0.560095
     34          6           0        1.025949   -1.527097   -0.218841
     35          1           0        1.768182   -1.885436    0.514894
     36          6           0       -1.687134    1.983274   -0.331786
     37          1           0       -1.425197    2.217881    0.708291
     38          1           0       -1.740042    2.945089   -0.862518
     39          6           0        3.638022    1.204672   -1.203980
     40          1           0        4.722835    1.236514   -1.026713
     41          1           0        3.491374    1.123077   -2.296850
     42          6           0       -3.027194    1.236428   -0.413847
     43          1           0       -3.874993    1.923417   -0.555702
     44          6           0        1.564649   -0.238570   -0.899865
     45          1           0        1.455325   -0.360600   -1.989546
     46          6           0       -3.277249    0.390504    0.859883
     47          1           0       -2.738660    0.871966    1.699397
     48          6           0        3.905140   -1.277378   -1.024387
     49          1           0        3.554768   -2.198861   -0.525320
     50          1           0        3.751050   -1.409400   -2.108714
     51          6           0        1.451547    2.345574   -0.857678
     52          1           0        1.259063    2.426036   -1.946602
     53          6           0       -1.431808   -0.258663   -1.309139
     54          1           0       -0.981595   -0.773997   -2.171494
     55          6           0       -3.744312   -1.271779   -3.061684
     56          1           0       -4.702090   -1.790588   -3.223099
     57          1           0       -2.942998   -2.027953   -2.967038
     58          1           0       -3.533360   -0.631293   -3.942993
     59          6           0        1.274203   -3.836566   -0.871188
     60          1           0        1.126613   -4.453553   -1.770004
     61          1           0        0.685407   -4.254622   -0.038154
     62          1           0        2.343519   -3.860384   -0.595166
     63          6           0       -5.136894    1.440508    1.871277
     64          1           0       -6.196586    1.249686    2.103135
     65          1           0       -5.076164    2.362903    1.258438
     66          1           0       -4.590912    1.622273    2.820456
     67          6           0        0.711980    4.601811   -0.876646
     68          1           0        0.183042    4.485133   -1.844475
     69          1           0        1.711323    5.036923   -1.072249
     70          1           0        0.143948    5.302177   -0.245344
     71          6           0        0.638762   -0.760322    3.883356
     72          1           0        0.923577   -1.786062    3.599911
     73          1           0        0.242021   -0.780535    4.913793
     74          1           0        1.541467   -0.130244    3.868452
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.1878962           0.1082352           0.0972853
 Standard basis: def2SVPP (5D, 7F)
 There are   603 symmetry adapted cartesian basis functions of A   symmetry.
 There are   568 symmetry adapted basis functions of A   symmetry.
   568 basis functions,  1031 primitive gaussians,   603 cartesian basis functions
   134 alpha electrons      134 beta electrons
       nuclear repulsion energy      4768.3966161795 Hartrees.
 NAtoms=   74 NActive=   74 NUniq=   74 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Nuclear repulsion after empirical dispersion term =     4768.2997344863 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : C-PCM.
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : On-the-fly selection.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   74.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Chloroform, Eps=   4.711300 Eps(inf)=   2.090627
 ------------------------------------------------------------------------------
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   41616 NPrTT=  166748 LenC2=   38213 LenP2D=  100308.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   568 RedAO= T EigKep=  3.08D-04  NBF=   568
 NBsUse=   568 1.00D-06 EigRej= -1.00D+00 NBFU=   568
 Initial guess from the checkpoint file:  "checkpoint.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000   -0.000421    0.000122   -0.000334 Ang=  -0.06 deg.
 ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor= 4639 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor= 4639 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Inv3:  Mode=1 IEnd=    42616083.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.22D-15 for   3768.
 Iteration    1 A*A^-1 deviation from orthogonality  is 6.00D-15 for   3766    947.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.22D-15 for   3768.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.11D-15 for   3613   1897.
 Error on total polarization charges =  0.00896
 SCF Done:  E(RwB97XD) =  -1706.07877229     A.U. after    9 cycles
            NFock=  9  Conv=0.49D-08     -V/T= 2.0094
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   41616 NPrTT=  166748 LenC2=   38213 LenP2D=  100308.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8          -0.000029699    0.000054684    0.000003814
      2        1           0.000018781    0.000023615    0.000014691
      3        8          -0.000041491    0.000027873    0.000019654
      4        1          -0.000030739   -0.000029489    0.000044950
      5        8           0.000006837    0.000035929   -0.000059719
      6        8          -0.000001579   -0.000059939   -0.000015339
      7        8           0.000010215    0.000066291   -0.000020751
      8        1           0.000022766   -0.000049408   -0.000048635
      9        8          -0.000106921   -0.000150396   -0.000045005
     10        8           0.000005836   -0.000021514    0.000055950
     11        8          -0.000044326   -0.000046218   -0.000015593
     12        8          -0.000071182    0.000073518   -0.000026465
     13        7           0.000006423    0.000016855    0.000000271
     14        6          -0.000019160    0.000018942    0.000070346
     15        1          -0.000005993   -0.000016962    0.000012994
     16        1           0.000012450   -0.000001594   -0.000005374
     17        6           0.000006818   -0.000004927   -0.000018642
     18        6          -0.000018317    0.000000198   -0.000011670
     19        1           0.000004498   -0.000002053   -0.000005091
     20        1           0.000001158    0.000011489   -0.000017778
     21        6           0.000006121    0.000030427   -0.000023624
     22        1          -0.000007475   -0.000003743   -0.000003466
     23        6           0.000117950   -0.000124695    0.000128489
     24        6          -0.000010216   -0.000003294   -0.000018270
     25        1           0.000000654   -0.000022154   -0.000001149
     26        1           0.000005489    0.000019057    0.000002214
     27        6          -0.000008326    0.000022816    0.000088360
     28        6           0.000107918   -0.000055150   -0.000038460
     29        6           0.000035978    0.000046877    0.000047839
     30        1          -0.000004257   -0.000007201    0.000002411
     31        6           0.000037985   -0.000010553   -0.000035880
     32        1          -0.000039559    0.000008945    0.000019466
     33        6           0.000004970    0.000062570   -0.000087848
     34        6          -0.000036277   -0.000001703    0.000017092
     35        1          -0.000025669    0.000000617    0.000001435
     36        6          -0.000037477   -0.000020221   -0.000002336
     37        1          -0.000026657   -0.000000767    0.000016046
     38        1          -0.000022443    0.000013251    0.000007157
     39        6           0.000008423   -0.000008899    0.000065230
     40        1           0.000004597    0.000003998   -0.000023355
     41        1          -0.000002167    0.000010703    0.000005842
     42        6          -0.000029952   -0.000005152    0.000016473
     43        1          -0.000005367    0.000007040    0.000012267
     44        6           0.000010592   -0.000001200   -0.000045185
     45        1          -0.000012883    0.000002304   -0.000008287
     46        6           0.000051998   -0.000018558   -0.000038516
     47        1          -0.000003128    0.000000280    0.000013064
     48        6           0.000011737   -0.000027783   -0.000068505
     49        1           0.000008449    0.000024730   -0.000026365
     50        1           0.000035899    0.000026735   -0.000009601
     51        6           0.000048800    0.000037958    0.000018274
     52        1           0.000000880    0.000005176   -0.000017128
     53        6           0.000044049   -0.000060955    0.000007139
     54        1          -0.000019944    0.000019659    0.000000275
     55        6           0.000024047    0.000041087    0.000051689
     56        1          -0.000022802   -0.000011169    0.000003279
     57        1           0.000014586   -0.000009650    0.000003003
     58        1          -0.000001988    0.000016771    0.000000605
     59        6           0.000025385    0.000081803   -0.000010230
     60        1           0.000032276   -0.000039868    0.000050468
     61        1          -0.000068130   -0.000042550    0.000029792
     62        1           0.000043073   -0.000007800    0.000025754
     63        6          -0.000018293    0.000006196   -0.000048253
     64        1          -0.000007571   -0.000013469    0.000013165
     65        1          -0.000012512    0.000022029   -0.000003266
     66        1           0.000010397   -0.000007881   -0.000014711
     67        6          -0.000004028    0.000054441   -0.000018546
     68        1          -0.000017267    0.000001330    0.000021592
     69        1           0.000005720    0.000014189    0.000002935
     70        1          -0.000000097   -0.000011840   -0.000013518
     71        6           0.000013462   -0.000016154   -0.000022927
     72        1           0.000007077    0.000006321   -0.000000634
     73        1           0.000000454   -0.000016297   -0.000004145
     74        1          -0.000000853    0.000014500   -0.000019758
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000150396 RMS     0.000034800

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000175768 RMS     0.000030586
 Search for a local minimum.
 Step number  36 out of a maximum of  444
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    8    9   10   11   12
                                                     13   14   15   16   17
                                                     18   19   20   21   22
                                                     23   24   25   26   27
                                                     28   29   30   31   32
                                                     33   34   35   36
 DE= -1.89D-05 DEPred=-2.18D-05 R= 8.67D-01
 TightC=F SS=  1.41D+00  RLast= 3.67D-02 DXNew= 8.4090D-02 1.1021D-01
 Trust test= 8.67D-01 RLast= 3.67D-02 DXMaxT set to 8.41D-02
 ITU=  1 -1 -1  0 -1  1 -1  0  1 -1  0  0  1  0  0 -1  0  0  0  0
 ITU=  1  1  1  1  0  1  0  1  1  0  1  1  0  0  1  0
     Eigenvalues ---    0.00000   0.00308   0.00343   0.00451   0.00592
     Eigenvalues ---    0.00605   0.00669   0.00691   0.00795   0.00923
     Eigenvalues ---    0.00968   0.01049   0.01184   0.01256   0.01285
     Eigenvalues ---    0.01382   0.01410   0.01422   0.01474   0.01514
     Eigenvalues ---    0.01593   0.01670   0.01933   0.02214   0.02392
     Eigenvalues ---    0.02450   0.02487   0.02732   0.03079   0.03156
     Eigenvalues ---    0.03295   0.03336   0.03775   0.03807   0.03854
     Eigenvalues ---    0.04081   0.04149   0.04183   0.04238   0.04401
     Eigenvalues ---    0.04525   0.04625   0.04672   0.04780   0.04790
     Eigenvalues ---    0.04860   0.04987   0.05011   0.05156   0.05276
     Eigenvalues ---    0.05326   0.05392   0.05434   0.05474   0.05522
     Eigenvalues ---    0.05590   0.05604   0.05706   0.05771   0.05787
     Eigenvalues ---    0.05871   0.05979   0.06039   0.06345   0.06626
     Eigenvalues ---    0.06909   0.07011   0.07127   0.07231   0.07324
     Eigenvalues ---    0.07510   0.07779   0.07843   0.07914   0.08045
     Eigenvalues ---    0.08194   0.08271   0.08411   0.08950   0.08998
     Eigenvalues ---    0.09065   0.09857   0.09929   0.09944   0.10002
     Eigenvalues ---    0.10086   0.10143   0.10256   0.10428   0.10461
     Eigenvalues ---    0.10490   0.10528   0.10631   0.10757   0.11010
     Eigenvalues ---    0.11255   0.11671   0.11791   0.12275   0.12844
     Eigenvalues ---    0.12947   0.13280   0.14244   0.14554   0.14941
     Eigenvalues ---    0.15063   0.15619   0.15766   0.15874   0.15986
     Eigenvalues ---    0.15989   0.15997   0.16001   0.16001   0.16002
     Eigenvalues ---    0.16013   0.16032   0.16097   0.16311   0.16342
     Eigenvalues ---    0.16417   0.16526   0.17211   0.17971   0.18280
     Eigenvalues ---    0.18420   0.19327   0.19467   0.20926   0.21682
     Eigenvalues ---    0.22347   0.22901   0.23232   0.23866   0.24152
     Eigenvalues ---    0.24597   0.24950   0.25094   0.25297   0.25503
     Eigenvalues ---    0.25889   0.25961   0.26215   0.26246   0.26525
     Eigenvalues ---    0.26853   0.27265   0.27496   0.28040   0.28243
     Eigenvalues ---    0.28518   0.28904   0.29300   0.29387   0.29962
     Eigenvalues ---    0.30042   0.30804   0.32366   0.32902   0.33889
     Eigenvalues ---    0.35874   0.36020   0.37571   0.38820   0.39372
     Eigenvalues ---    0.39953   0.40515   0.41176   0.41684   0.42196
     Eigenvalues ---    0.42521   0.42600   0.42831   0.43229   0.45114
     Eigenvalues ---    0.47969   0.51100   0.51302   0.51357   0.51383
     Eigenvalues ---    0.51388   0.51406   0.51445   0.51514   0.51721
     Eigenvalues ---    0.53116   0.53294   0.53350   0.53360   0.53377
     Eigenvalues ---    0.53390   0.53414   0.53430   0.53443   0.53634
     Eigenvalues ---    0.53707   0.54110   0.54329   0.54988   0.55194
     Eigenvalues ---    0.55421   0.55433   0.55444   0.55459   0.55478
     Eigenvalues ---    0.55501   0.55503   0.55596   0.55621   0.55738
     Eigenvalues ---    0.55771   0.56063   0.69688   0.96850   1.00679
     Eigenvalues ---    1.00967
 Eigenvalue     1 is   3.89D-07 Eigenvector:
                          D26       D25       D24       D22       D21
   1                    0.56075   0.55307   0.54876   0.12233   0.12180
                          D23      D234      D235      D236       D19
   1                    0.10991   0.05249   0.05090   0.04824  -0.04375
 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:    36   35   34   33   32   31   30   29   28   27
 RFO step:  Lambda=-5.67524647D-06.
 DIIS inversion failure, remove point  10.
 RFO-DIIS uses    9 points instead of   10
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did    13 forward-backward iterations
 DidBck=T Rises=T En-DIIS coefs:    0.36714    0.00000    0.29136    0.04019    0.00000
                  En-DIIS coefs:    0.00000    0.00000    0.00000    0.00000    0.30131
 Iteration  1 RMS(Cart)=  0.00351750 RMS(Int)=  0.00001580
 Iteration  2 RMS(Cart)=  0.00001779 RMS(Int)=  0.00000008
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000008
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.84276  -0.00000   0.00008   0.00000   0.00008   1.84284
    R2        2.65299   0.00007  -0.00003   0.00000  -0.00003   2.65297
    R3        1.84168   0.00002   0.00013   0.00000   0.00013   1.84181
    R4        2.64486   0.00009  -0.00002   0.00000  -0.00002   2.64484
    R5        2.50439  -0.00004  -0.00001   0.00000  -0.00001   2.50439
    R6        2.83279  -0.00004  -0.00017   0.00000  -0.00017   2.83262
    R7        2.65751  -0.00003   0.00018   0.00000   0.00018   2.65768
    R8        2.64334  -0.00005   0.00001   0.00000   0.00001   2.64335
    R9        1.84286   0.00003   0.00011   0.00000   0.00011   1.84296
   R10        2.70021   0.00006   0.00000   0.00000   0.00000   2.70021
   R11        2.67577  -0.00002  -0.00016   0.00000  -0.00016   2.67561
   R12        2.67075  -0.00007  -0.00011   0.00000  -0.00011   2.67065
   R13        2.66720  -0.00003  -0.00002   0.00000  -0.00002   2.66718
   R14        2.63944  -0.00006  -0.00006   0.00000  -0.00006   2.63937
   R15        2.63350  -0.00004  -0.00004   0.00000  -0.00004   2.63345
   R16        2.64554  -0.00007  -0.00010   0.00000  -0.00010   2.64543
   R17        2.29347   0.00006  -0.00001   0.00000  -0.00001   2.29346
   R18        2.75662  -0.00004   0.00004   0.00000   0.00004   2.75666
   R19        2.75814  -0.00008   0.00010   0.00000   0.00010   2.75824
   R20        2.64982  -0.00001   0.00020   0.00000   0.00020   2.65003
   R21        2.07185  -0.00002  -0.00000   0.00000  -0.00000   2.07185
   R22        2.07768  -0.00001  -0.00008   0.00000  -0.00008   2.07759
   R23        2.90428  -0.00001   0.00003   0.00000   0.00003   2.90431
   R24        2.88175  -0.00001   0.00009   0.00000   0.00009   2.88184
   R25        2.94084  -0.00009  -0.00014   0.00000  -0.00014   2.94070
   R26        2.88899   0.00001   0.00003   0.00000   0.00003   2.88902
   R27        2.92111   0.00002  -0.00010   0.00000  -0.00010   2.92101
   R28        2.94681  -0.00005  -0.00029   0.00000  -0.00029   2.94652
   R29        2.07381   0.00000   0.00003   0.00000   0.00003   2.07384
   R30        2.08797  -0.00001  -0.00000   0.00000  -0.00000   2.08797
   R31        2.88829  -0.00004  -0.00004   0.00000  -0.00004   2.88825
   R32        2.10062  -0.00000   0.00002   0.00000   0.00002   2.10064
   R33        2.89462   0.00002   0.00014   0.00000   0.00014   2.89477
   R34        2.92456  -0.00005   0.00003   0.00000   0.00003   2.92459
   R35        2.88770   0.00001   0.00009   0.00000   0.00009   2.88779
   R36        2.08284  -0.00002  -0.00004   0.00000  -0.00004   2.08280
   R37        2.08349  -0.00001   0.00005   0.00000   0.00005   2.08353
   R38        2.86713  -0.00001  -0.00000   0.00000  -0.00000   2.86713
   R39        2.87859   0.00001  -0.00004   0.00000  -0.00004   2.87855
   R40        2.95404   0.00010   0.00010   0.00000   0.00010   2.95414
   R41        2.94728   0.00014   0.00013   0.00000   0.00013   2.94741
   R42        2.91158  -0.00002  -0.00006   0.00000  -0.00006   2.91152
   R43        2.08184   0.00001   0.00008   0.00000   0.00008   2.08192
   R44        2.94355  -0.00007  -0.00018   0.00000  -0.00018   2.94337
   R45        2.92558  -0.00003   0.00000   0.00000   0.00000   2.92558
   R46        2.07166  -0.00000   0.00006   0.00000   0.00006   2.07173
   R47        2.91073   0.00003   0.00014   0.00000   0.00014   2.91087
   R48        2.91697  -0.00006  -0.00009   0.00000  -0.00009   2.91687
   R49        2.91898   0.00003   0.00012   0.00000   0.00012   2.91910
   R50        2.08529   0.00002   0.00008   0.00000   0.00008   2.08537
   R51        2.93626  -0.00009  -0.00027   0.00000  -0.00027   2.93599
   R52        2.07475   0.00002   0.00006   0.00000   0.00006   2.07481
   R53        2.07832  -0.00002  -0.00009   0.00000  -0.00009   2.07824
   R54        2.90322  -0.00001   0.00000   0.00000   0.00000   2.90322
   R55        2.07806  -0.00002  -0.00002   0.00000  -0.00002   2.07805
   R56        2.08943  -0.00001   0.00001   0.00000   0.00001   2.08944
   R57        2.07942  -0.00000   0.00001   0.00000   0.00001   2.07943
   R58        2.92786  -0.00003  -0.00012   0.00000  -0.00012   2.92774
   R59        2.08235   0.00000   0.00000   0.00000   0.00000   2.08235
   R60        2.09297   0.00001   0.00014   0.00000   0.00014   2.09310
   R61        2.08809   0.00003   0.00005   0.00000   0.00005   2.08814
   R62        2.08465  -0.00000   0.00001   0.00000   0.00001   2.08466
   R63        2.09519   0.00001  -0.00007   0.00000  -0.00007   2.09512
   R64        2.08034  -0.00000   0.00002   0.00000   0.00002   2.08036
   R65        2.08089  -0.00002  -0.00002   0.00000  -0.00002   2.08088
   R66        2.08972  -0.00001   0.00003   0.00000   0.00003   2.08974
   R67        2.09702  -0.00002  -0.00000   0.00000  -0.00000   2.09702
   R68        2.07898  -0.00004  -0.00003   0.00000  -0.00003   2.07895
   R69        2.08333  -0.00005   0.00006   0.00000   0.00006   2.08340
   R70        2.08744  -0.00002   0.00001   0.00000   0.00001   2.08745
   R71        2.08138  -0.00002  -0.00001   0.00000  -0.00001   2.08137
   R72        2.09587  -0.00002  -0.00000   0.00000  -0.00000   2.09587
   R73        2.09757  -0.00002   0.00000   0.00000   0.00000   2.09758
   R74        2.09588  -0.00002   0.00002   0.00000   0.00002   2.09589
   R75        2.09263  -0.00001   0.00005   0.00000   0.00005   2.09268
   R76        2.08017  -0.00002  -0.00001   0.00000  -0.00001   2.08016
   R77        2.08179  -0.00001  -0.00003   0.00000  -0.00003   2.08176
   R78        2.08694  -0.00002  -0.00000   0.00000  -0.00000   2.08694
   R79        2.08050  -0.00002  -0.00004   0.00000  -0.00004   2.08046
    A1        1.84321   0.00002   0.00014   0.00000   0.00014   1.84335
    A2        1.84583   0.00010   0.00009   0.00000   0.00009   1.84592
    A3        2.20555   0.00001   0.00004   0.00000   0.00004   2.20560
    A4        2.01865   0.00003  -0.00035   0.00000  -0.00035   2.01830
    A5        1.84813   0.00004   0.00010   0.00000   0.00010   1.84823
    A6        2.04244  -0.00017   0.00041   0.00000   0.00041   2.04285
    A7        1.99999   0.00003   0.00005   0.00000   0.00005   2.00005
    A8        1.99908   0.00001   0.00007   0.00000   0.00007   1.99915
    A9        2.10546  -0.00009  -0.00001   0.00000  -0.00001   2.10545
   A10        2.04976   0.00007  -0.00008   0.00000  -0.00008   2.04968
   A11        2.08899   0.00001  -0.00009   0.00000  -0.00009   2.08890
   A12        1.86889   0.00000  -0.00010   0.00000  -0.00010   1.86879
   A13        1.83327  -0.00001   0.00026   0.00000   0.00026   1.83353
   A14        1.84595   0.00000  -0.00007   0.00000  -0.00007   1.84588
   A15        1.93496   0.00002  -0.00022   0.00000  -0.00022   1.93474
   A16        1.92753   0.00000   0.00001   0.00000   0.00001   1.92754
   A17        2.04083  -0.00001   0.00012   0.00000   0.00012   2.04095
   A18        1.96686  -0.00003  -0.00024   0.00000  -0.00024   1.96662
   A19        1.94602   0.00006   0.00030   0.00000   0.00030   1.94632
   A20        1.83774  -0.00004  -0.00014   0.00000  -0.00014   1.83760
   A21        1.80100  -0.00002   0.00004   0.00000   0.00004   1.80105
   A22        1.94678   0.00002   0.00045   0.00000   0.00045   1.94723
   A23        1.96942   0.00000  -0.00041   0.00000  -0.00041   1.96901
   A24        1.89321   0.00001  -0.00004   0.00000  -0.00004   1.89317
   A25        1.86280   0.00001  -0.00005   0.00000  -0.00005   1.86275
   A26        2.02304  -0.00003   0.00023   0.00000   0.00023   2.02327
   A27        1.85800  -0.00001  -0.00021   0.00000  -0.00021   1.85779
   A28        1.90540   0.00000   0.00001   0.00000   0.00001   1.90541
   A29        1.91422   0.00002   0.00002   0.00000   0.00002   1.91424
   A30        1.89515   0.00002   0.00017   0.00000   0.00017   1.89532
   A31        1.97195   0.00001  -0.00017   0.00000  -0.00017   1.97178
   A32        2.06184  -0.00002  -0.00017   0.00000  -0.00017   2.06167
   A33        1.89640   0.00000   0.00014   0.00000   0.00014   1.89654
   A34        1.88008  -0.00000   0.00006   0.00000   0.00006   1.88014
   A35        1.74906  -0.00000  -0.00001   0.00000  -0.00001   1.74905
   A36        2.08036  -0.00001  -0.00014   0.00000  -0.00014   2.08022
   A37        2.06621  -0.00001   0.00002   0.00000   0.00002   2.06623
   A38        2.13490   0.00002   0.00020   0.00000   0.00020   2.13510
   A39        1.86083  -0.00001  -0.00014   0.00000  -0.00014   1.86068
   A40        1.94334  -0.00001   0.00011   0.00000   0.00011   1.94345
   A41        1.91586   0.00000   0.00008   0.00000   0.00008   1.91595
   A42        1.91875   0.00001   0.00045   0.00000   0.00045   1.91920
   A43        1.90430  -0.00000  -0.00038   0.00000  -0.00038   1.90393
   A44        1.91962   0.00000  -0.00014   0.00000  -0.00014   1.91949
   A45        1.89679  -0.00001  -0.00010   0.00000  -0.00010   1.89669
   A46        1.87114   0.00002   0.00021   0.00000   0.00021   1.87135
   A47        1.87243   0.00001   0.00000   0.00000   0.00000   1.87243
   A48        1.95912  -0.00007  -0.00033   0.00000  -0.00033   1.95880
   A49        1.89424  -0.00000  -0.00008   0.00000  -0.00008   1.89416
   A50        1.96696   0.00006   0.00030   0.00000   0.00030   1.96726
   A51        1.81158  -0.00000   0.00002   0.00000   0.00002   1.81160
   A52        1.85909   0.00005   0.00015   0.00000   0.00014   1.85923
   A53        1.91580  -0.00002  -0.00006   0.00000  -0.00006   1.91574
   A54        1.96657  -0.00005  -0.00023   0.00000  -0.00023   1.96634
   A55        1.96723   0.00001   0.00005   0.00000   0.00005   1.96728
   A56        1.93587   0.00000   0.00009   0.00000   0.00009   1.93595
   A57        1.80184   0.00002   0.00009   0.00000   0.00009   1.80192
   A58        2.04661  -0.00009  -0.00001   0.00000  -0.00001   2.04659
   A59        2.11195   0.00004  -0.00014   0.00000  -0.00014   2.11181
   A60        1.85905   0.00001  -0.00010   0.00000  -0.00010   1.85896
   A61        1.78420  -0.00001   0.00015   0.00000   0.00015   1.78435
   A62        1.82731   0.00004   0.00004   0.00000   0.00004   1.82735
   A63        1.94795  -0.00000  -0.00015   0.00000  -0.00015   1.94780
   A64        1.92664   0.00001   0.00013   0.00000   0.00013   1.92677
   A65        1.75106  -0.00002   0.00031   0.00000   0.00031   1.75137
   A66        1.95246  -0.00001  -0.00019   0.00000  -0.00019   1.95227
   A67        1.92147   0.00000  -0.00007   0.00000  -0.00007   1.92141
   A68        1.95529   0.00002   0.00003   0.00000   0.00003   1.95531
   A69        1.86875   0.00000  -0.00011   0.00000  -0.00011   1.86865
   A70        1.88381   0.00001  -0.00018   0.00000  -0.00018   1.88363
   A71        1.91700   0.00000   0.00036   0.00000   0.00036   1.91736
   A72        1.94070  -0.00001   0.00027   0.00000   0.00027   1.94097
   A73        1.89276   0.00003   0.00013   0.00000   0.00013   1.89289
   A74        1.95873  -0.00003  -0.00046   0.00000  -0.00046   1.95827
   A75        1.96286   0.00018   0.00097   0.00000   0.00097   1.96383
   A76        1.88816  -0.00004  -0.00041   0.00000  -0.00041   1.88775
   A77        1.89469  -0.00013  -0.00021   0.00000  -0.00021   1.89448
   A78        1.77623   0.00001  -0.00003   0.00000  -0.00003   1.77620
   A79        2.02951  -0.00004  -0.00008   0.00000  -0.00008   2.02943
   A80        1.90448   0.00002  -0.00031   0.00000  -0.00031   1.90417
   A81        1.97022  -0.00001   0.00004   0.00000   0.00004   1.97026
   A82        1.92238  -0.00000   0.00025   0.00000   0.00025   1.92264
   A83        1.83835  -0.00002   0.00004   0.00000   0.00004   1.83839
   A84        1.85642  -0.00000   0.00001   0.00000   0.00001   1.85643
   A85        1.94183   0.00002  -0.00018   0.00000  -0.00018   1.94165
   A86        1.93628   0.00001  -0.00016   0.00000  -0.00016   1.93612
   A87        1.94731   0.00001  -0.00009   0.00000  -0.00009   1.94722
   A88        1.93991   0.00001   0.00024   0.00000   0.00024   1.94015
   A89        1.92530  -0.00000  -0.00003   0.00000  -0.00003   1.92527
   A90        1.90306  -0.00000  -0.00013   0.00000  -0.00013   1.90293
   A91        1.87803  -0.00001   0.00002   0.00000   0.00002   1.87805
   A92        1.86744  -0.00000  -0.00001   0.00000  -0.00001   1.86743
   A93        1.77035   0.00000   0.00016   0.00000   0.00016   1.77051
   A94        1.94272   0.00001   0.00011   0.00000   0.00011   1.94283
   A95        1.95295  -0.00000  -0.00014   0.00000  -0.00014   1.95281
   A96        1.95565   0.00001  -0.00018   0.00000  -0.00018   1.95547
   A97        1.94151   0.00000   0.00003   0.00000   0.00003   1.94154
   A98        1.89917  -0.00001   0.00002   0.00000   0.00002   1.89919
   A99        1.91053   0.00000   0.00012   0.00000   0.00012   1.91065
   A100       1.93529   0.00003   0.00010   0.00000   0.00010   1.93539
   A101       1.92445   0.00002   0.00010   0.00000   0.00010   1.92456
   A102       1.90725  -0.00004  -0.00051   0.00000  -0.00051   1.90674
   A103       1.90279  -0.00001   0.00005   0.00000   0.00005   1.90284
   A104       1.88304  -0.00002   0.00013   0.00000   0.00013   1.88316
   A105       1.84961  -0.00001   0.00005   0.00000   0.00005   1.84965
   A106       1.96539   0.00001  -0.00004   0.00000  -0.00004   1.96535
   A107       1.88532   0.00001   0.00002   0.00000   0.00002   1.88535
   A108       1.96231   0.00001  -0.00009   0.00000  -0.00009   1.96222
   A109       1.91664   0.00000   0.00011   0.00000   0.00011   1.91675
   A110       1.88317  -0.00001  -0.00004   0.00000  -0.00004   1.88313
   A111       1.97838   0.00001   0.00010   0.00000   0.00010   1.97848
   A112       1.92135   0.00001   0.00030   0.00000   0.00030   1.92165
   A113       1.87569   0.00002  -0.00020   0.00000  -0.00020   1.87549
   A114       1.92066  -0.00002   0.00006   0.00000   0.00006   1.92073
   A115       1.88878  -0.00003  -0.00012   0.00000  -0.00012   1.88866
   A116       1.87534  -0.00000  -0.00017   0.00000  -0.00017   1.87517
   A117       1.87461  -0.00002   0.00069   0.00000   0.00069   1.87529
   A118       1.93798   0.00002  -0.00058   0.00000  -0.00058   1.93740
   A119       1.90931  -0.00000   0.00020   0.00000   0.00020   1.90952
   A120       2.03860  -0.00000  -0.00006   0.00000  -0.00006   2.03854
   A121       1.83791  -0.00001  -0.00018   0.00000  -0.00018   1.83773
   A122       1.86037   0.00002  -0.00004   0.00000  -0.00004   1.86033
   A123       1.93187  -0.00001  -0.00020   0.00000  -0.00020   1.93167
   A124       1.72579  -0.00001   0.00007   0.00000   0.00007   1.72586
   A125       1.95876   0.00002   0.00009   0.00000   0.00009   1.95885
   A126       2.05665  -0.00001  -0.00002   0.00000  -0.00002   2.05663
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   D29        0.68511  -0.00000  -0.00031   0.00000  -0.00031   0.68480
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   D43        0.79390  -0.00000  -0.00082   0.00000  -0.00082   0.79308
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   D49       -1.72900  -0.00001  -0.00040   0.00000  -0.00040  -1.72939
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   D51        1.24167  -0.00001  -0.00001   0.00000  -0.00001   1.24166
   D52       -2.87301  -0.00001  -0.00010   0.00000  -0.00010  -2.87311
   D53       -0.68695   0.00001  -0.00026   0.00000  -0.00026  -0.68722
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   D55        0.56288   0.00001   0.00054   0.00000   0.00054   0.56343
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   D87        0.92815  -0.00001  -0.00045   0.00000  -0.00045   0.92770
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   D91        2.91200  -0.00001   0.00002   0.00000   0.00002   2.91202
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   D191      -2.50836  -0.00001  -0.00017   0.00000  -0.00017  -2.50852
   D192      -2.39214   0.00001  -0.00038   0.00000  -0.00038  -2.39252
   D193      -0.32001   0.00000  -0.00017   0.00000  -0.00017  -0.32018
   D194       1.76895   0.00001  -0.00020   0.00000  -0.00020   1.76875
   D195       2.00910   0.00001  -0.00052   0.00000  -0.00052   2.00858
   D196      -2.20195  -0.00000  -0.00031   0.00000  -0.00031  -2.20226
   D197      -0.11299   0.00000  -0.00034   0.00000  -0.00034  -0.11333
   D198       2.98765  -0.00005   0.00004   0.00000   0.00004   2.98769
   D199       0.90836  -0.00003   0.00024   0.00000   0.00024   0.90859
   D200      -1.24488  -0.00002   0.00016   0.00000   0.00016  -1.24472
   D201      -1.30928  -0.00002   0.00019   0.00000   0.00019  -1.30910
   D202       2.89461  -0.00000   0.00039   0.00000   0.00039   2.89499
   D203       0.74137   0.00001   0.00031   0.00000   0.00031   0.74168
   D204       0.62717   0.00000   0.00015   0.00000   0.00015   0.62732
   D205      -1.45213   0.00002   0.00035   0.00000   0.00035  -1.45178
   D206       2.67782   0.00003   0.00027   0.00000   0.00027   2.67809
   D207      -0.96185  -0.00001  -0.00057   0.00000  -0.00057  -0.96243
   D208       1.18753   0.00001  -0.00042   0.00000  -0.00042   1.18711
   D209      -3.07605   0.00000  -0.00050   0.00000  -0.00050  -3.07654
   D210       1.09209   0.00000  -0.00070   0.00000  -0.00070   1.09139
   D211      -3.04171   0.00002  -0.00055   0.00000  -0.00055  -3.04226
   D212      -1.02210   0.00001  -0.00063   0.00000  -0.00063  -1.02273
   D213      -3.02947  -0.00002  -0.00101   0.00000  -0.00101  -3.03049
   D214      -0.88009  -0.00000  -0.00086   0.00000  -0.00086  -0.88096
   D215       1.13952  -0.00001  -0.00094   0.00000  -0.00094   1.13858
   D216       1.03507  -0.00001   0.00023   0.00000   0.00023   1.03531
   D217      -1.08745  -0.00003   0.00036   0.00000   0.00036  -1.08710
   D218       3.14151   0.00001   0.00047   0.00000   0.00047  -3.14121
   D219      -1.00972  -0.00001   0.00032   0.00000   0.00032  -1.00940
   D220      -3.13225  -0.00003   0.00044   0.00000   0.00044  -3.13180
   D221       1.09672   0.00001   0.00055   0.00000   0.00055   1.09727
   D222      -3.13333  -0.00002   0.00028   0.00000   0.00028  -3.13305
   D223       1.02733  -0.00004   0.00040   0.00000   0.00040   1.02773
   D224      -1.02689   0.00000   0.00051   0.00000   0.00051  -1.02638
   D225      -1.11976  -0.00001  -0.00077   0.00000  -0.00077  -1.12053
   D226       1.04027   0.00000  -0.00026   0.00000  -0.00026   1.04001
   D227       3.08472  -0.00003  -0.00050   0.00000  -0.00050   3.08423
   D228       0.91704   0.00001  -0.00062   0.00000  -0.00062   0.91642
   D229       3.07707   0.00002  -0.00011   0.00000  -0.00011   3.07696
   D230      -1.16167  -0.00001  -0.00034   0.00000  -0.00034  -1.16201
   D231       3.06783  -0.00000  -0.00049   0.00000  -0.00049   3.06734
   D232      -1.05532   0.00000   0.00002   0.00000   0.00002  -1.05530
   D233       0.98912  -0.00002  -0.00021   0.00000  -0.00021   0.98891
   D234       2.33805   0.00011   0.00187   0.00000   0.00187   2.33993
   D235      -1.83764   0.00011   0.00175   0.00000   0.00175  -1.83588
   D236       0.22896   0.00008   0.00161   0.00000   0.00160   0.23056
   D237       0.10446   0.00002   0.00078   0.00000   0.00078   0.10525
   D238       2.21196   0.00002   0.00066   0.00000   0.00066   2.21262
   D239      -2.00463  -0.00002   0.00051   0.00000   0.00051  -2.00412
   D240      -1.89096   0.00001   0.00109   0.00000   0.00109  -1.88987
   D241       0.21653   0.00001   0.00097   0.00000   0.00097   0.21750
   D242       2.28313  -0.00003   0.00082   0.00000   0.00082   2.28395
   D243      -0.45611   0.00001   0.00043   0.00000   0.00043  -0.45569
   D244      -2.52979  -0.00000   0.00029   0.00000   0.00029  -2.52950
   D245       1.62311   0.00000   0.00037   0.00000   0.00037   1.62348
   D246      -2.59655   0.00002   0.00046   0.00000   0.00046  -2.59609
   D247       1.61296   0.00000   0.00033   0.00000   0.00033   1.61329
   D248      -0.51732   0.00001   0.00040   0.00000   0.00040  -0.51692
   D249       1.62362   0.00000   0.00067   0.00000   0.00067   1.62429
   D250      -0.45006  -0.00001   0.00054   0.00000   0.00054  -0.44952
   D251      -2.58034   0.00000   0.00061   0.00000   0.00061  -2.57973
   D252      -1.75909   0.00001   0.00048   0.00000   0.00048  -1.75861
   D253       0.32890  -0.00000   0.00045   0.00000   0.00045   0.32935
   D254       2.44504   0.00000   0.00051   0.00000   0.00051   2.44555
   D255       2.55762   0.00001   0.00035   0.00000   0.00035   2.55798
   D256      -1.63757  -0.00000   0.00032   0.00000   0.00032  -1.63725
   D257       0.47857   0.00000   0.00038   0.00000   0.00038   0.47895
   D258       0.39491   0.00001   0.00054   0.00000   0.00054   0.39546
   D259       2.48290  -0.00000   0.00051   0.00000   0.00051   2.48342
   D260      -1.68414   0.00000   0.00057   0.00000   0.00057  -1.68357
         Item               Value     Threshold  Converged?
 Maximum Force            0.000176     0.000450     YES
 RMS     Force            0.000031     0.000300     YES
 Maximum Displacement     0.032463     0.001800     NO 
 RMS     Displacement     0.003517     0.001200     NO 
 Predicted change in Energy=-9.844717D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C25H39NO9
 Framework group  C1[X(C25H39NO9)]
 Deg. of freedom   216
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -0.333534   -2.498764    1.483647
      2          1           0       -0.973221   -3.087957    1.042463
      3          8           0        5.278785   -1.104522   -0.814623
      4          1           0        5.378418   -0.909627    0.135122
      5          8           0        2.178652    0.660091    1.610892
      6          8           0        0.783339    3.388741   -0.183635
      7          8           0       -1.766918   -2.589625   -0.719270
      8          1           0       -0.991726   -2.767651   -1.283632
      9          8           0        0.870002   -2.524154   -1.212013
     10          8           0       -4.644899    0.312107    1.202540
     11          8           0       -3.873311   -0.506433   -1.896385
     12          8           0        4.187865   -0.210958    1.562478
     13          7           0       -0.064900   -0.187925    1.519133
     14          6           0       -2.805417   -1.054165    0.700273
     15          1           0       -3.617435   -1.577799    0.182124
     16          1           0       -2.689252   -1.531631    1.683759
     17          6           0        0.783599    1.007706   -0.417507
     18          6           0       -0.431645   -0.231555    2.930367
     19          1           0       -1.342344   -0.835006    3.034436
     20          1           0       -0.704635    0.799170    3.220014
     21          6           0       -2.809805    0.359447   -1.648943
     22          1           0       -2.677079    1.019621   -2.533382
     23          6           0        3.183303    0.097101    0.955116
     24          6           0        2.958502    2.456976   -0.667917
     25          1           0        3.192224    2.617840    0.397108
     26          1           0        3.325108    3.345133   -1.208670
     27          6           0       -0.243625   -1.359894    0.667681
     28          6           0       -1.560812   -1.286303   -0.171003
     29          6           0       -0.651116    1.048619   -1.018772
     30          1           0       -0.489409    1.454382   -2.030186
     31          6           0        0.781172    0.850182    1.103159
     32          1           0        0.511677    1.782691    1.612765
     33          6           0        3.061181   -0.067015   -0.559284
     34          6           0        1.027589   -1.525576   -0.220704
     35          1           0        1.769933   -1.883577    0.513150
     36          6           0       -1.687983    1.983013   -0.327527
     37          1           0       -1.426396    2.215166    0.713220
     38          1           0       -1.741585    2.946099   -0.855782
     39          6           0        3.638119    1.209310   -1.200275
     40          1           0        4.722753    1.241292   -1.021990
     41          1           0        3.492486    1.129720   -2.293434
     42          6           0       -3.027649    1.235668   -0.411474
     43          1           0       -3.875643    1.922686   -0.552059
     44          6           0        1.565124   -0.235671   -0.899715
     45          1           0        1.456100   -0.356081   -1.989608
     46          6           0       -3.277639    0.387019    0.860376
     47          1           0       -2.739794    0.867285    1.701146
     48          6           0        3.905603   -1.273323   -1.026113
     49          1           0        3.555374   -2.195957   -0.529024
     50          1           0        3.751291   -1.403125   -2.110684
     51          6           0        1.450576    2.347829   -0.853868
     52          1           0        1.259266    2.428688   -1.942931
     53          6           0       -1.431197   -0.256599   -1.309727
     54          1           0       -0.980487   -0.769853   -2.173075
     55          6           0       -3.742976   -1.268942   -3.063140
     56          1           0       -4.699569   -1.790123   -3.223891
     57          1           0       -2.939668   -2.023254   -2.970395
     58          1           0       -3.534773   -0.627050   -3.944076
     59          6           0        1.281630   -3.833734   -0.876120
     60          1           0        1.147545   -4.446997   -1.779570
     61          1           0        0.685459   -4.259266   -0.052120
     62          1           0        2.347770   -3.853719   -0.587753
     63          6           0       -5.138562    1.433393    1.873192
     64          1           0       -6.198259    1.241324    2.103974
     65          1           0       -5.078141    2.357258    1.262545
     66          1           0       -4.593328    1.613400    2.823136
     67          6           0        0.702482    4.601028   -0.876793
     68          1           0        0.163688    4.480495   -1.838705
     69          1           0        1.699611    5.035717   -1.084420
     70          1           0        0.140734    5.303683   -0.242428
     71          6           0        0.637218   -0.767655    3.882270
     72          1           0        0.920419   -1.793591    3.597975
     73          1           0        0.240510   -0.788032    4.912716
     74          1           0        1.540818   -0.138887    3.867866
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.1879171           0.1082358           0.0972941
 Standard basis: def2SVPP (5D, 7F)
 There are   603 symmetry adapted cartesian basis functions of A   symmetry.
 There are   568 symmetry adapted basis functions of A   symmetry.
   568 basis functions,  1031 primitive gaussians,   603 cartesian basis functions
   134 alpha electrons      134 beta electrons
       nuclear repulsion energy      4768.4741515680 Hartrees.
 NAtoms=   74 NActive=   74 NUniq=   74 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Nuclear repulsion after empirical dispersion term =     4768.3772533373 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : C-PCM.
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : On-the-fly selection.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   74.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Chloroform, Eps=   4.711300 Eps(inf)=   2.090627
 ------------------------------------------------------------------------------
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   41616 NPrTT=  166748 LenC2=   38214 LenP2D=  100310.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   568 RedAO= T EigKep=  3.07D-04  NBF=   568
 NBsUse=   568 1.00D-06 EigRej= -1.00D+00 NBFU=   568
 Initial guess from the checkpoint file:  "checkpoint.chk"
 B after Tr=     0.000000   -0.000000    0.000000
         Rot=    1.000000   -0.000734    0.000086   -0.000384 Ang=  -0.10 deg.
 ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor= 4639 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor= 4639 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Inv3:  Mode=1 IEnd=    42570867.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.11D-15 for   3754.
 Iteration    1 A*A^-1 deviation from orthogonality  is 6.11D-15 for   3752    360.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.11D-15 for   3754.
 Iteration    1 A^-1*A deviation from orthogonality  is 3.11D-15 for   3750    927.
 Error on total polarization charges =  0.00896
 SCF Done:  E(RwB97XD) =  -1706.07877200     A.U. after    8 cycles
            NFock=  8  Conv=0.89D-08     -V/T= 2.0094
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   41616 NPrTT=  166748 LenC2=   38214 LenP2D=  100310.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8          -0.000003531    0.000038907   -0.000103783
      2        1          -0.000000134   -0.000010169    0.000060609
      3        8          -0.000054376    0.000110897    0.000133939
      4        1          -0.000031612   -0.000052266   -0.000031846
      5        8           0.000075843    0.000008551   -0.000004531
      6        8          -0.000007777   -0.000054312   -0.000037013
      7        8          -0.000109472   -0.000039335   -0.000011088
      8        1           0.000007110    0.000026519   -0.000047904
      9        8          -0.000016069   -0.000092765   -0.000081155
     10        8          -0.000010463   -0.000011730    0.000039858
     11        8          -0.000030774   -0.000041437   -0.000017678
     12        8          -0.000074063   -0.000044841   -0.000019233
     13        7          -0.000016956   -0.000031466    0.000046495
     14        6          -0.000009849    0.000046812    0.000076926
     15        1          -0.000017732   -0.000036952    0.000012653
     16        1           0.000007628    0.000024827    0.000001567
     17        6           0.000006265    0.000000463   -0.000004504
     18        6           0.000004115    0.000019943   -0.000040490
     19        1          -0.000011972    0.000003162    0.000006585
     20        1          -0.000008742   -0.000004647   -0.000017255
     21        6           0.000006577    0.000017496    0.000006860
     22        1          -0.000006126    0.000005226   -0.000005154
     23        6           0.000026842    0.000000893   -0.000004364
     24        6           0.000022487   -0.000006885   -0.000004897
     25        1          -0.000003503   -0.000003344   -0.000003159
     26        1          -0.000013004    0.000014999   -0.000009502
     27        6           0.000000668    0.000034093    0.000035668
     28        6           0.000063737   -0.000036846   -0.000028050
     29        6           0.000046529    0.000022561   -0.000002310
     30        1          -0.000010382    0.000022935   -0.000016657
     31        6           0.000024946    0.000000725   -0.000068557
     32        1          -0.000064114   -0.000001359    0.000016847
     33        6           0.000005471   -0.000021298   -0.000029408
     34        6          -0.000095869    0.000042021    0.000042420
     35        1           0.000021207    0.000043871    0.000003747
     36        6          -0.000028201    0.000036157    0.000016713
     37        1          -0.000015216   -0.000015002    0.000002823
     38        1          -0.000012452   -0.000007397    0.000001177
     39        6          -0.000002234   -0.000001394    0.000019864
     40        1           0.000010396   -0.000009520   -0.000008098
     41        1          -0.000005861    0.000010398    0.000008644
     42        6          -0.000025808   -0.000035043   -0.000003274
     43        1          -0.000006490    0.000013179   -0.000004472
     44        6           0.000047988   -0.000004533   -0.000025976
     45        1          -0.000004924    0.000003020   -0.000004998
     46        6           0.000027252   -0.000017374   -0.000011427
     47        1           0.000006371    0.000001450   -0.000034728
     48        6           0.000044688   -0.000055922   -0.000042759
     49        1          -0.000015049   -0.000023196    0.000035814
     50        1           0.000043718    0.000034242   -0.000006226
     51        6           0.000018726    0.000004988    0.000061990
     52        1           0.000010276    0.000011694   -0.000005987
     53        6           0.000069246   -0.000067067    0.000039909
     54        1          -0.000022340    0.000019961   -0.000001045
     55        6           0.000009360    0.000016465    0.000003748
     56        1          -0.000006508   -0.000012679    0.000007644
     57        1           0.000028657   -0.000002237    0.000014912
     58        1           0.000000794    0.000011830    0.000010513
     59        6           0.000092422    0.000117718   -0.000022104
     60        1           0.000044481   -0.000045030    0.000041614
     61        1          -0.000044153   -0.000021657    0.000047405
     62        1           0.000061052    0.000013716    0.000007149
     63        6          -0.000003973    0.000008643   -0.000027760
     64        1          -0.000005960   -0.000009938    0.000009022
     65        1          -0.000013658    0.000015073   -0.000005685
     66        1           0.000003732   -0.000009110   -0.000017263
     67        6          -0.000021195    0.000030126    0.000007310
     68        1          -0.000027367    0.000000206    0.000016676
     69        1           0.000005192    0.000024174    0.000006474
     70        1           0.000003523   -0.000005906   -0.000017479
     71        6           0.000019777   -0.000015990   -0.000015081
     72        1           0.000002286   -0.000000147    0.000021801
     73        1          -0.000002061   -0.000010111   -0.000011782
     74        1          -0.000009394    0.000000966   -0.000010692
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000133939 RMS     0.000033760

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000116150 RMS     0.000023856
 Search for a local minimum.
 Step number  37 out of a maximum of  444
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    7    8    9   10   11
                                                     12   13   14   15   16
                                                     17   18   19   20   21
                                                     22   23   24   25   26
                                                     27   28   29   30   31
                                                     32   33   34   35   36
                                                     37
 DE=  2.89D-07 DEPred=-9.84D-07 R=-2.94D-01
 Trust test=-2.94D-01 RLast= 2.95D-02 DXMaxT set to 5.00D-02
 ITU= -1  1 -1 -1  0 -1  1 -1  0  1 -1  0  0  1  0  0 -1  0  0  0
 ITU=  0  1  1  1  1  0  1  0  1  1  0  1  1  0  0  1  0
     Eigenvalues ---    0.00000   0.00275   0.00330   0.00440   0.00582
     Eigenvalues ---    0.00627   0.00652   0.00697   0.00786   0.00922
     Eigenvalues ---    0.01029   0.01071   0.01220   0.01257   0.01347
     Eigenvalues ---    0.01391   0.01415   0.01446   0.01469   0.01534
     Eigenvalues ---    0.01560   0.01688   0.01925   0.02163   0.02332
     Eigenvalues ---    0.02445   0.02465   0.02737   0.03080   0.03187
     Eigenvalues ---    0.03259   0.03348   0.03782   0.03829   0.03967
     Eigenvalues ---    0.04089   0.04146   0.04206   0.04334   0.04438
     Eigenvalues ---    0.04566   0.04616   0.04724   0.04781   0.04837
     Eigenvalues ---    0.04856   0.04981   0.05009   0.05158   0.05309
     Eigenvalues ---    0.05325   0.05400   0.05427   0.05445   0.05542
     Eigenvalues ---    0.05603   0.05628   0.05710   0.05771   0.05796
     Eigenvalues ---    0.05909   0.05950   0.06246   0.06420   0.06581
     Eigenvalues ---    0.06895   0.07073   0.07139   0.07188   0.07349
     Eigenvalues ---    0.07513   0.07827   0.07848   0.07969   0.08119
     Eigenvalues ---    0.08208   0.08427   0.08482   0.08947   0.09053
     Eigenvalues ---    0.09096   0.09858   0.09933   0.09979   0.09997
     Eigenvalues ---    0.10090   0.10223   0.10380   0.10406   0.10439
     Eigenvalues ---    0.10481   0.10500   0.10583   0.10761   0.11037
     Eigenvalues ---    0.11363   0.11654   0.11848   0.12282   0.12710
     Eigenvalues ---    0.12975   0.13262   0.14252   0.14497   0.14984
     Eigenvalues ---    0.14989   0.15655   0.15868   0.15927   0.15977
     Eigenvalues ---    0.15993   0.16001   0.16001   0.16002   0.16012
     Eigenvalues ---    0.16016   0.16064   0.16096   0.16282   0.16365
     Eigenvalues ---    0.16486   0.16521   0.17407   0.17951   0.18284
     Eigenvalues ---    0.18366   0.19138   0.19476   0.20260   0.21565
     Eigenvalues ---    0.22268   0.23134   0.23227   0.24056   0.24132
     Eigenvalues ---    0.24613   0.24952   0.25077   0.25305   0.25848
     Eigenvalues ---    0.25882   0.25916   0.26123   0.26280   0.26545
     Eigenvalues ---    0.26753   0.27344   0.27433   0.28060   0.28284
     Eigenvalues ---    0.28331   0.28869   0.29098   0.29358   0.29952
     Eigenvalues ---    0.30037   0.31540   0.31991   0.32890   0.33856
     Eigenvalues ---    0.35355   0.36849   0.37108   0.39039   0.40001
     Eigenvalues ---    0.40517   0.40549   0.41200   0.41684   0.42217
     Eigenvalues ---    0.42250   0.42548   0.42747   0.44128   0.45214
     Eigenvalues ---    0.47821   0.51070   0.51303   0.51358   0.51383
     Eigenvalues ---    0.51388   0.51403   0.51415   0.51525   0.51670
     Eigenvalues ---    0.53109   0.53281   0.53350   0.53358   0.53376
     Eigenvalues ---    0.53390   0.53414   0.53433   0.53437   0.53600
     Eigenvalues ---    0.53770   0.54114   0.54327   0.54875   0.55088
     Eigenvalues ---    0.55418   0.55432   0.55444   0.55460   0.55478
     Eigenvalues ---    0.55500   0.55503   0.55587   0.55613   0.55715
     Eigenvalues ---    0.55754   0.55992   0.68335   0.96831   1.00698
     Eigenvalues ---    1.00971
 Eigenvalue     1 is   5.67D-07 Eigenvector:
                          D26       D25       D24       D21       D22
   1                   -0.56389  -0.55656  -0.55139  -0.11038  -0.10997
                          D23      D234      D235      D236       D19
   1                   -0.09751  -0.05242  -0.04889  -0.04685   0.03884
 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:    37   36   35   34   33   32   31   30   29   28
 RFO step:  Lambda=-7.00253931D-06.
 DIIS inversion failure, remove point  10.
 RFO-DIIS uses    9 points instead of   10
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did     3 forward-backward iterations
 DidBck=T Rises=T En-DIIS coefs:    0.15146    0.35602    0.00000    0.00000    0.49252
                  En-DIIS coefs:    0.00000    0.00000    0.00000    0.00000    0.00000
 Iteration  1 RMS(Cart)=  0.00392116 RMS(Int)=  0.00003080
 Iteration  2 RMS(Cart)=  0.00003234 RMS(Int)=  0.00000002
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000002
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.84284  -0.00006  -0.00002   0.00000  -0.00002   1.84282
    R2        2.65297   0.00004   0.00005   0.00000   0.00005   2.65302
    R3        1.84181  -0.00005  -0.00007   0.00000  -0.00007   1.84174
    R4        2.64484   0.00009   0.00007   0.00000   0.00007   2.64491
    R5        2.50439   0.00003  -0.00008   0.00000  -0.00008   2.50430
    R6        2.83262  -0.00003   0.00006   0.00000   0.00006   2.83269
    R7        2.65768  -0.00006  -0.00024   0.00000  -0.00024   2.65744
    R8        2.64335  -0.00005  -0.00009   0.00000  -0.00009   2.64327
    R9        1.84296  -0.00001   0.00002   0.00000   0.00002   1.84298
   R10        2.70021   0.00008   0.00007   0.00000   0.00007   2.70028
   R11        2.67561  -0.00001   0.00034   0.00000   0.00034   2.67594
   R12        2.67065  -0.00012   0.00001   0.00000   0.00001   2.67066
   R13        2.66718  -0.00003  -0.00001   0.00000  -0.00001   2.66718
   R14        2.63937  -0.00004  -0.00004   0.00000  -0.00004   2.63934
   R15        2.63345  -0.00002  -0.00002   0.00000  -0.00002   2.63344
   R16        2.64543  -0.00004  -0.00002   0.00000  -0.00002   2.64541
   R17        2.29346   0.00006   0.00005   0.00000   0.00005   2.29351
   R18        2.75666  -0.00004  -0.00005   0.00000  -0.00005   2.75661
   R19        2.75824  -0.00003  -0.00012   0.00000  -0.00012   2.75812
   R20        2.65003  -0.00000  -0.00018   0.00000  -0.00018   2.64984
   R21        2.07185  -0.00003  -0.00003   0.00000  -0.00003   2.07183
   R22        2.07759   0.00002   0.00003   0.00000   0.00003   2.07762
   R23        2.90431   0.00001   0.00003   0.00000   0.00003   2.90434
   R24        2.88184  -0.00004  -0.00005   0.00000  -0.00005   2.88179
   R25        2.94070  -0.00001   0.00003   0.00000   0.00003   2.94073
   R26        2.88902  -0.00000  -0.00005   0.00000  -0.00005   2.88897
   R27        2.92101  -0.00000   0.00005   0.00000   0.00005   2.92106
   R28        2.94652  -0.00000   0.00018   0.00000   0.00018   2.94670
   R29        2.07384  -0.00001  -0.00004   0.00000  -0.00004   2.07381
   R30        2.08797  -0.00002  -0.00002   0.00000  -0.00002   2.08794
   R31        2.88825  -0.00002  -0.00002   0.00000  -0.00002   2.88823
   R32        2.10064  -0.00001  -0.00001   0.00000  -0.00001   2.10063
   R33        2.89477  -0.00001  -0.00007   0.00000  -0.00007   2.89470
   R34        2.92459  -0.00003  -0.00005   0.00000  -0.00005   2.92453
   R35        2.88779  -0.00005  -0.00011   0.00000  -0.00011   2.88768
   R36        2.08280  -0.00000   0.00002   0.00000   0.00002   2.08282
   R37        2.08353  -0.00002  -0.00006   0.00000  -0.00006   2.08348
   R38        2.86713  -0.00001  -0.00003   0.00000  -0.00003   2.86710
   R39        2.87855  -0.00003   0.00003   0.00000   0.00003   2.87858
   R40        2.95414  -0.00004   0.00010   0.00000   0.00010   2.95424
   R41        2.94741  -0.00008   0.00011   0.00000   0.00011   2.94752
   R42        2.91152   0.00002   0.00003   0.00000   0.00003   2.91155
   R43        2.08192  -0.00002  -0.00005   0.00000  -0.00005   2.08187
   R44        2.94337  -0.00004  -0.00001   0.00000  -0.00001   2.94336
   R45        2.92558  -0.00004  -0.00005   0.00000  -0.00005   2.92553
   R46        2.07173  -0.00002  -0.00006   0.00000  -0.00006   2.07167
   R47        2.91087   0.00001  -0.00006   0.00000  -0.00006   2.91081
   R48        2.91687   0.00006   0.00005   0.00000   0.00005   2.91692
   R49        2.91910  -0.00005  -0.00011   0.00000  -0.00011   2.91898
   R50        2.08537  -0.00000  -0.00011   0.00000  -0.00011   2.08526
   R51        2.93599   0.00004   0.00024   0.00000   0.00024   2.93623
   R52        2.07481  -0.00000  -0.00003   0.00000  -0.00003   2.07478
   R53        2.07824  -0.00000   0.00002   0.00000   0.00002   2.07826
   R54        2.90322   0.00000  -0.00004   0.00000  -0.00004   2.90319
   R55        2.07805  -0.00001  -0.00002   0.00000  -0.00002   2.07803
   R56        2.08944  -0.00001  -0.00002   0.00000  -0.00002   2.08942
   R57        2.07943  -0.00001  -0.00001   0.00000  -0.00001   2.07942
   R58        2.92774  -0.00002  -0.00000   0.00000  -0.00000   2.92773
   R59        2.08235   0.00000  -0.00001   0.00000  -0.00001   2.08234
   R60        2.09310  -0.00003  -0.00007   0.00000  -0.00007   2.09303
   R61        2.08814  -0.00003  -0.00005   0.00000  -0.00005   2.08809
   R62        2.08466  -0.00001  -0.00001   0.00000  -0.00001   2.08465
   R63        2.09512   0.00000   0.00008   0.00000   0.00008   2.09521
   R64        2.08036  -0.00000  -0.00003   0.00000  -0.00003   2.08033
   R65        2.08088  -0.00001  -0.00001   0.00000  -0.00001   2.08086
   R66        2.08974  -0.00003  -0.00004   0.00000  -0.00004   2.08970
   R67        2.09702  -0.00001  -0.00002   0.00000  -0.00002   2.09700
   R68        2.07895  -0.00003  -0.00004   0.00000  -0.00004   2.07891
   R69        2.08340  -0.00002  -0.00019   0.00000  -0.00019   2.08320
   R70        2.08745  -0.00005  -0.00003   0.00000  -0.00003   2.08742
   R71        2.08137  -0.00001  -0.00002   0.00000  -0.00002   2.08135
   R72        2.09587  -0.00002  -0.00003   0.00000  -0.00003   2.09584
   R73        2.09758  -0.00002  -0.00003   0.00000  -0.00003   2.09755
   R74        2.09589  -0.00002  -0.00004   0.00000  -0.00004   2.09585
   R75        2.09268  -0.00002  -0.00005   0.00000  -0.00005   2.09263
   R76        2.08016  -0.00001  -0.00001   0.00000  -0.00001   2.08015
   R77        2.08176  -0.00002  -0.00001   0.00000  -0.00001   2.08175
   R78        2.08694  -0.00001  -0.00002   0.00000  -0.00002   2.08692
   R79        2.08046  -0.00000   0.00000   0.00000   0.00000   2.08046
    A1        1.84335  -0.00001  -0.00022   0.00000  -0.00022   1.84313
    A2        1.84592   0.00009   0.00007   0.00000   0.00007   1.84598
    A3        2.20560   0.00001  -0.00006   0.00000  -0.00006   2.20554
    A4        2.01830   0.00001   0.00040   0.00000   0.00040   2.01869
    A5        1.84823   0.00010  -0.00008   0.00000  -0.00008   1.84815
    A6        2.04285  -0.00011  -0.00054   0.00000  -0.00054   2.04232
    A7        2.00005   0.00002   0.00002   0.00000   0.00002   2.00007
    A8        1.99915   0.00001  -0.00001   0.00000  -0.00001   1.99914
    A9        2.10545  -0.00003  -0.00001   0.00000  -0.00001   2.10543
   A10        2.04968   0.00002   0.00005   0.00000   0.00005   2.04973
   A11        2.08890   0.00001   0.00016   0.00000   0.00016   2.08905
   A12        1.86879   0.00000   0.00002   0.00000   0.00002   1.86882
   A13        1.83353  -0.00002  -0.00035   0.00000  -0.00035   1.83318
   A14        1.84588   0.00001  -0.00010   0.00000  -0.00010   1.84578
   A15        1.93474   0.00002   0.00022   0.00000   0.00022   1.93497
   A16        1.92754  -0.00001   0.00004   0.00000   0.00004   1.92758
   A17        2.04095  -0.00001   0.00013   0.00000   0.00013   2.04107
   A18        1.96662   0.00001   0.00010   0.00000   0.00010   1.96672
   A19        1.94632   0.00000  -0.00010   0.00000  -0.00010   1.94622
   A20        1.83760  -0.00002  -0.00002   0.00000  -0.00002   1.83758
   A21        1.80105  -0.00001  -0.00002   0.00000  -0.00002   1.80103
   A22        1.94723   0.00001  -0.00027   0.00000  -0.00027   1.94696
   A23        1.96901   0.00001   0.00031   0.00000   0.00031   1.96932
   A24        1.89317   0.00002   0.00013   0.00000   0.00013   1.89330
   A25        1.86275   0.00000  -0.00006   0.00000  -0.00006   1.86268
   A26        2.02327  -0.00003  -0.00017   0.00000  -0.00017   2.02310
   A27        1.85779  -0.00000   0.00009   0.00000   0.00009   1.85788
   A28        1.90541   0.00001   0.00004   0.00000   0.00004   1.90545
   A29        1.91424   0.00001   0.00000   0.00000   0.00000   1.91424
   A30        1.89532  -0.00001  -0.00006   0.00000  -0.00006   1.89526
   A31        1.97178   0.00000   0.00008   0.00000   0.00008   1.97186
   A32        2.06167   0.00000   0.00002   0.00000   0.00002   2.06169
   A33        1.89654   0.00000  -0.00002   0.00000  -0.00002   1.89651
   A34        1.88014   0.00000  -0.00003   0.00000  -0.00003   1.88011
   A35        1.74905  -0.00001   0.00002   0.00000   0.00002   1.74907
   A36        2.08022   0.00008   0.00016   0.00000   0.00016   2.08038
   A37        2.06623  -0.00001  -0.00000   0.00000  -0.00000   2.06623
   A38        2.13510  -0.00007  -0.00018   0.00000  -0.00018   2.13492
   A39        1.86068   0.00000   0.00007   0.00000   0.00007   1.86075
   A40        1.94345  -0.00001  -0.00006   0.00000  -0.00006   1.94339
   A41        1.91595   0.00000  -0.00001   0.00000  -0.00001   1.91594
   A42        1.91920  -0.00001  -0.00032   0.00000  -0.00032   1.91888
   A43        1.90393  -0.00000   0.00025   0.00000   0.00025   1.90418
   A44        1.91949   0.00001   0.00008   0.00000   0.00008   1.91957
   A45        1.89669   0.00002   0.00004   0.00000   0.00004   1.89673
   A46        1.87135  -0.00002  -0.00024   0.00000  -0.00024   1.87111
   A47        1.87243   0.00001   0.00018   0.00000   0.00018   1.87261
   A48        1.95880   0.00002   0.00017   0.00000   0.00017   1.95897
   A49        1.89416  -0.00001   0.00012   0.00000   0.00012   1.89429
   A50        1.96726  -0.00002  -0.00027   0.00000  -0.00027   1.96699
   A51        1.81160   0.00002   0.00002   0.00000   0.00002   1.81162
   A52        1.85923  -0.00003  -0.00020   0.00000  -0.00020   1.85904
   A53        1.91574   0.00002   0.00018   0.00000   0.00018   1.91592
   A54        1.96634  -0.00002   0.00006   0.00000   0.00006   1.96640
   A55        1.96728  -0.00000  -0.00000   0.00000  -0.00000   1.96727
   A56        1.93595   0.00001  -0.00006   0.00000  -0.00006   1.93589
   A57        1.80192   0.00000  -0.00006   0.00000  -0.00006   1.80186
   A58        2.04659  -0.00002  -0.00014   0.00000  -0.00014   2.04645
   A59        2.11181   0.00000   0.00016   0.00000   0.00016   2.11197
   A60        1.85896   0.00001   0.00013   0.00000   0.00013   1.85909
   A61        1.78435  -0.00001  -0.00011   0.00000  -0.00011   1.78424
   A62        1.82735   0.00002   0.00002   0.00000   0.00002   1.82737
   A63        1.94780   0.00003  -0.00003   0.00000  -0.00003   1.94777
   A64        1.92677  -0.00001  -0.00007   0.00000  -0.00007   1.92671
   A65        1.75137  -0.00003  -0.00045   0.00000  -0.00045   1.75092
   A66        1.95227  -0.00000   0.00020   0.00000   0.00020   1.95247
   A67        1.92141  -0.00000   0.00018   0.00000   0.00018   1.92159
   A68        1.95531   0.00002   0.00010   0.00000   0.00010   1.95541
   A69        1.86865   0.00001   0.00010   0.00000   0.00010   1.86874
   A70        1.88363  -0.00000   0.00023   0.00000   0.00023   1.88386
   A71        1.91736  -0.00004  -0.00043   0.00000  -0.00043   1.91694
   A72        1.94097  -0.00001  -0.00026   0.00000  -0.00026   1.94071
   A73        1.89289  -0.00001  -0.00007   0.00000  -0.00007   1.89282
   A74        1.95827   0.00005   0.00041   0.00000   0.00041   1.95869
   A75        1.96383  -0.00009  -0.00099   0.00000  -0.00099   1.96284
   A76        1.88775   0.00005   0.00047   0.00000   0.00047   1.88821
   A77        1.89448   0.00002   0.00009   0.00000   0.00009   1.89457
   A78        1.77620  -0.00004   0.00014   0.00000   0.00014   1.77633
   A79        2.02943   0.00003  -0.00003   0.00000  -0.00003   2.02941
   A80        1.90417   0.00003   0.00043   0.00000   0.00043   1.90460
   A81        1.97026  -0.00000  -0.00008   0.00000  -0.00008   1.97018
   A82        1.92264  -0.00000  -0.00018   0.00000  -0.00018   1.92246
   A83        1.83839  -0.00002  -0.00003   0.00000  -0.00003   1.83836
   A84        1.85643  -0.00000  -0.00007   0.00000  -0.00007   1.85636
   A85        1.94165   0.00002   0.00015   0.00000   0.00015   1.94179
   A86        1.93612   0.00001   0.00021   0.00000   0.00021   1.93633
   A87        1.94722  -0.00000   0.00010   0.00000   0.00010   1.94732
   A88        1.94015  -0.00001  -0.00011   0.00000  -0.00011   1.94004
   A89        1.92527   0.00001   0.00001   0.00000   0.00001   1.92528
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   D159       2.97973  -0.00001  -0.00122   0.00000  -0.00122   2.97851
   D160       0.82207  -0.00000  -0.00097   0.00000  -0.00097   0.82110
   D161      -1.22541  -0.00000  -0.00105   0.00000  -0.00105  -1.22646
   D162      -0.84122   0.00001   0.00042   0.00000   0.00042  -0.84081
   D163       1.13397   0.00001   0.00036   0.00000   0.00036   1.13433
   D164      -2.92531   0.00000   0.00035   0.00000   0.00035  -2.92496
   D165      -2.92270  -0.00001   0.00042   0.00000   0.00042  -2.92228
   D166      -0.94751  -0.00001   0.00036   0.00000   0.00036  -0.94715
   D167       1.27640  -0.00002   0.00036   0.00000   0.00036   1.27675
   D168       1.21538   0.00000   0.00033   0.00000   0.00033   1.21572
   D169      -3.09261   0.00000   0.00027   0.00000   0.00027  -3.09233
   D170      -0.86870  -0.00001   0.00027   0.00000   0.00027  -0.86843
   D171       1.24045  -0.00001   0.00126   0.00000   0.00126   1.24171
   D172      -0.77597   0.00000   0.00106   0.00000   0.00106  -0.77491
   D173      -2.84247  -0.00002   0.00045   0.00000   0.00045  -2.84201
   D174      -2.99632   0.00001   0.00147   0.00000   0.00147  -2.99485
   D175       1.27045   0.00002   0.00127   0.00000   0.00127   1.27172
   D176      -0.79606  -0.00001   0.00066   0.00000   0.00066  -0.79539
   D177      -0.81552   0.00002   0.00159   0.00000   0.00159  -0.81393
   D178      -2.83194   0.00003   0.00140   0.00000   0.00140  -2.83054
   D179       1.38474   0.00000   0.00079   0.00000   0.00079   1.38553
   D180       1.60612   0.00003  -0.00012   0.00000  -0.00012   1.60599
   D181      -2.71002   0.00003  -0.00011   0.00000  -0.00011  -2.71013
   D182      -0.53997   0.00002  -0.00015   0.00000  -0.00015  -0.54012
   D183      -0.40381  -0.00001  -0.00026   0.00000  -0.00026  -0.40407
   D184       1.56325  -0.00001  -0.00025   0.00000  -0.00025   1.56300
   D185      -2.54989  -0.00001  -0.00029   0.00000  -0.00029  -2.55018
   D186      -2.62720   0.00001  -0.00029   0.00000  -0.00029  -2.62749
   D187      -0.66015   0.00001  -0.00028   0.00000  -0.00028  -0.66043
   D188       1.50990   0.00000  -0.00032   0.00000  -0.00032   1.50958
   D189      -0.38661   0.00000  -0.00002   0.00000  -0.00002  -0.38663
   D190       1.68573  -0.00001  -0.00027   0.00000  -0.00027   1.68546
   D191      -2.50852  -0.00001  -0.00013   0.00000  -0.00013  -2.50866
   D192      -2.39252   0.00000   0.00004   0.00000   0.00004  -2.39248
   D193      -0.32018  -0.00000  -0.00022   0.00000  -0.00022  -0.32039
   D194       1.76875  -0.00001  -0.00008   0.00000  -0.00008   1.76868
   D195       2.00858   0.00001   0.00010   0.00000   0.00010   2.00868
   D196      -2.20226  -0.00000  -0.00015   0.00000  -0.00015  -2.20242
   D197      -0.11333  -0.00001  -0.00001   0.00000  -0.00001  -0.11335
   D198       2.98769   0.00001  -0.00003   0.00000  -0.00003   2.98765
   D199       0.90859   0.00000  -0.00012   0.00000  -0.00012   0.90848
   D200      -1.24472   0.00002   0.00002   0.00000   0.00002  -1.24470
   D201      -1.30910  -0.00000  -0.00011   0.00000  -0.00011  -1.30921
   D202       2.89499  -0.00001  -0.00019   0.00000  -0.00019   2.89480
   D203       0.74168   0.00001  -0.00006   0.00000  -0.00006   0.74162
   D204       0.62732   0.00001   0.00000   0.00000   0.00000   0.62732
   D205      -1.45178   0.00001  -0.00008   0.00000  -0.00008  -1.45186
   D206       2.67809   0.00002   0.00005   0.00000   0.00005   2.67815
   D207      -0.96243  -0.00000   0.00042   0.00000   0.00042  -0.96201
   D208       1.18711  -0.00001   0.00041   0.00000   0.00041   1.18752
   D209      -3.07654  -0.00001   0.00039   0.00000   0.00039  -3.07616
   D210       1.09139  -0.00000   0.00061   0.00000   0.00061   1.09199
   D211      -3.04226  -0.00001   0.00060   0.00000   0.00060  -3.04166
   D212      -1.02273  -0.00001   0.00057   0.00000   0.00057  -1.02216
   D213      -3.03049   0.00005   0.00090   0.00000   0.00090  -3.02959
   D214      -0.88096   0.00004   0.00090   0.00000   0.00090  -0.88006
   D215       1.13858   0.00004   0.00087   0.00000   0.00087   1.13945
   D216       1.03531   0.00001  -0.00028   0.00000  -0.00028   1.03503
   D217      -1.08710   0.00003  -0.00053   0.00000  -0.00053  -1.08763
   D218      -3.14121   0.00001  -0.00048   0.00000  -0.00048   3.14149
   D219      -1.00940   0.00000  -0.00039   0.00000  -0.00039  -1.00978
   D220      -3.13180   0.00002  -0.00064   0.00000  -0.00064  -3.13244
   D221       1.09727  -0.00000  -0.00059   0.00000  -0.00059   1.09668
   D222      -3.13305  -0.00002  -0.00040   0.00000  -0.00040  -3.13345
   D223       1.02773   0.00001  -0.00065   0.00000  -0.00065   1.02708
   D224      -1.02638  -0.00002  -0.00060   0.00000  -0.00060  -1.02699
   D225      -1.12053   0.00005   0.00020   0.00000   0.00020  -1.12032
   D226       1.04001  -0.00000  -0.00031   0.00000  -0.00031   1.03970
   D227       3.08423  -0.00000  -0.00022   0.00000  -0.00022   3.08401
   D228       0.91642   0.00002   0.00005   0.00000   0.00005   0.91647
   D229       3.07696  -0.00002  -0.00047   0.00000  -0.00047   3.07649
   D230      -1.16201  -0.00003  -0.00038   0.00000  -0.00038  -1.16238
   D231       3.06734   0.00004  -0.00007   0.00000  -0.00007   3.06727
   D232      -1.05530  -0.00000  -0.00058   0.00000  -0.00058  -1.05589
   D233       0.98891  -0.00001  -0.00049   0.00000  -0.00049   0.98842
   D234       2.33993  -0.00008  -0.00239   0.00000  -0.00239   2.33753
   D235      -1.83588  -0.00009  -0.00222   0.00000  -0.00222  -1.83811
   D236       0.23056  -0.00006  -0.00218   0.00000  -0.00218   0.22838
   D237       0.10525  -0.00001  -0.00108   0.00000  -0.00108   0.10417
   D238       2.21262  -0.00002  -0.00091   0.00000  -0.00091   2.21171
   D239      -2.00412   0.00001  -0.00087   0.00000  -0.00087  -2.00499
   D240      -1.88987   0.00001  -0.00154   0.00000  -0.00154  -1.89141
   D241       0.21750  -0.00000  -0.00137   0.00000  -0.00137   0.21613
   D242       2.28395   0.00002  -0.00133   0.00000  -0.00133   2.28262
   D243      -0.45569   0.00001   0.00001   0.00000   0.00001  -0.45568
   D244      -2.52950   0.00000   0.00000   0.00000   0.00000  -2.52949
   D245       1.62348   0.00001   0.00004   0.00000   0.00004   1.62352
   D246      -2.59609   0.00001   0.00004   0.00000   0.00004  -2.59605
   D247       1.61329   0.00001   0.00003   0.00000   0.00003   1.61332
   D248      -0.51692   0.00001   0.00007   0.00000   0.00007  -0.51685
   D249       1.62429  -0.00001  -0.00011   0.00000  -0.00011   1.62418
   D250      -0.44952  -0.00001  -0.00012   0.00000  -0.00012  -0.44964
   D251      -2.57973  -0.00000  -0.00008   0.00000  -0.00008  -2.57981
   D252      -1.75861   0.00002   0.00023   0.00000   0.00023  -1.75838
   D253       0.32935   0.00001   0.00023   0.00000   0.00023   0.32959
   D254       2.44555   0.00001   0.00026   0.00000   0.00026   2.44581
   D255       2.55798   0.00001   0.00023   0.00000   0.00023   2.55821
   D256      -1.63725   0.00001   0.00024   0.00000   0.00024  -1.63701
   D257       0.47895   0.00000   0.00026   0.00000   0.00026   0.47921
   D258       0.39546   0.00001   0.00018   0.00000   0.00018   0.39563
   D259       2.48342   0.00000   0.00018   0.00000   0.00018   2.48360
   D260      -1.68357  -0.00000   0.00021   0.00000   0.00021  -1.68336
         Item               Value     Threshold  Converged?
 Maximum Force            0.000116     0.000450     YES
 RMS     Force            0.000024     0.000300     YES
 Maximum Displacement     0.036362     0.001800     NO 
 RMS     Displacement     0.003923     0.001200     NO 
 Predicted change in Energy=-1.927843D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C25H39NO9
 Framework group  C1[X(C25H39NO9)]
 Deg. of freedom   216
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -0.334693   -2.497019    1.487222
      2          1           0       -0.974819   -3.086253    1.046753
      3          8           0        5.278768   -1.106809   -0.812540
      4          1           0        5.378357   -0.910367    0.136854
      5          8           0        2.179115    0.661779    1.609520
      6          8           0        0.783960    3.387068   -0.187311
      7          8           0       -1.768707   -2.590467   -0.714403
      8          1           0       -0.993338   -2.770266   -1.277979
      9          8           0        0.865588   -2.525821   -1.209986
     10          8           0       -4.644899    0.316011    1.202253
     11          8           0       -3.873939   -0.507959   -1.895394
     12          8           0        4.188604   -0.208888    1.561846
     13          7           0       -0.064396   -0.186322    1.519515
     14          6           0       -2.805889   -1.051720    0.702642
     15          1           0       -3.618122   -1.575960    0.185472
     16          1           0       -2.689914   -1.527391    1.687035
     17          6           0        0.783803    1.006358   -0.419157
     18          6           0       -0.430773   -0.227805    2.930883
     19          1           0       -1.341310   -0.831237    3.036265
     20          1           0       -0.703743    0.803356    3.218943
     21          6           0       -2.809965    0.357725   -1.649329
     22          1           0       -2.676871    1.016323   -2.534878
     23          6           0        3.183559    0.097677    0.954471
     24          6           0        2.959113    2.454772   -0.672508
     25          1           0        3.193676    2.617420    0.392072
     26          1           0        3.325983    3.341606   -1.215190
     27          6           0       -0.244205   -1.359257    0.669728
     28          6           0       -1.561696   -1.286203   -0.168622
     29          6           0       -0.650926    1.046768   -1.020466
     30          1           0       -0.489012    1.450540   -2.032612
     31          6           0        0.781515    0.851049    1.101710
     32          1           0        0.512550    1.784350    1.610077
     33          6           0        3.061010   -0.069107   -0.559543
     34          6           0        1.026408   -1.526942   -0.219245
     35          1           0        1.768687   -1.885695    0.514221
     36          6           0       -1.687227    1.982927   -0.330771
     37          1           0       -1.425329    2.216759    0.709505
     38          1           0       -1.740076    2.945138   -0.860721
     39          6           0        3.637903    1.205916   -1.203081
     40          1           0        4.722660    1.237960   -1.025609
     41          1           0        3.491523    1.124415   -2.295988
     42          6           0       -3.027281    1.236169   -0.413391
     43          1           0       -3.874976    1.923311   -0.555121
     44          6           0        1.564877   -0.238001   -0.899639
     45          1           0        1.455859   -0.359802   -1.989371
     46          6           0       -3.277615    0.389905    0.859977
     47          1           0       -2.739710    0.871517    1.699888
     48          6           0        3.905593   -1.276194   -1.023864
     49          1           0        3.555565   -2.197625   -0.524460
     50          1           0        3.751144   -1.408505   -2.108105
     51          6           0        1.450991    2.345949   -0.857165
     52          1           0        1.258846    2.426049   -1.946182
     53          6           0       -1.431710   -0.258504   -1.309137
     54          1           0       -0.981347   -0.773555   -2.171574
     55          6           0       -3.744194   -1.272087   -3.061143
     56          1           0       -4.701365   -1.792301   -3.221531
     57          1           0       -2.941786   -2.027177   -2.967185
     58          1           0       -3.534983   -0.631516   -3.942788
     59          6           0        1.278973   -3.835005   -0.874685
     60          1           0        1.125459   -4.452411   -1.772177
     61          1           0        0.697420   -4.253687   -0.036981
     62          1           0        2.350474   -3.857107   -0.607151
     63          6           0       -5.138304    1.438689    1.870720
     64          1           0       -6.198017    1.247286    2.101936
     65          1           0       -5.077723    2.361332    1.258270
     66          1           0       -4.592969    1.620435    2.820260
     67          6           0        0.709408    4.601486   -0.877347
     68          1           0        0.180401    4.483618   -1.844978
     69          1           0        1.708229    5.037556   -1.073486
     70          1           0        0.140759    5.301683   -0.246433
     71          6           0        0.638602   -0.762195    3.883160
     72          1           0        0.922024   -1.788437    3.600217
     73          1           0        0.242305   -0.781278    4.913778
     74          1           0        1.542035   -0.133214    3.867508
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.1879149           0.1082286           0.0972832
 Standard basis: def2SVPP (5D, 7F)
 There are   603 symmetry adapted cartesian basis functions of A   symmetry.
 There are   568 symmetry adapted basis functions of A   symmetry.
   568 basis functions,  1031 primitive gaussians,   603 cartesian basis functions
   134 alpha electrons      134 beta electrons
       nuclear repulsion energy      4768.3951428131 Hartrees.
 NAtoms=   74 NActive=   74 NUniq=   74 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Nuclear repulsion after empirical dispersion term =     4768.2982592112 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : C-PCM.
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : On-the-fly selection.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   74.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Chloroform, Eps=   4.711300 Eps(inf)=   2.090627
 ------------------------------------------------------------------------------
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   41616 NPrTT=  166748 LenC2=   38213 LenP2D=  100307.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   568 RedAO= T EigKep=  3.08D-04  NBF=   568
 NBsUse=   568 1.00D-06 EigRej= -1.00D+00 NBFU=   568
 Initial guess from the checkpoint file:  "checkpoint.chk"
 B after Tr=     0.000000    0.000000   -0.000000
         Rot=    1.000000    0.000601   -0.000063    0.000234 Ang=   0.07 deg.
 ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor= 4639 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor= 4639 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Inv3:  Mode=1 IEnd=    42593472.
 Iteration    1 A*A^-1 deviation from unit magnitude is 6.22D-15 for   3747.
 Iteration    1 A*A^-1 deviation from orthogonality  is 2.22D-15 for   3110   2261.
 Iteration    1 A^-1*A deviation from unit magnitude is 6.00D-15 for   3747.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.44D-15 for   3740    895.
 Error on total polarization charges =  0.00896
 SCF Done:  E(RwB97XD) =  -1706.07877334     A.U. after    8 cycles
            NFock=  8  Conv=0.70D-08     -V/T= 2.0094
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   41616 NPrTT=  166748 LenC2=   38213 LenP2D=  100307.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8          -0.000030149    0.000009361   -0.000049087
      2        1           0.000006005    0.000012254    0.000019451
      3        8          -0.000024947    0.000040743    0.000034852
      4        1          -0.000012312   -0.000026164    0.000000943
      5        8           0.000005736    0.000008778   -0.000019727
      6        8          -0.000007038   -0.000039260   -0.000014778
      7        8          -0.000012679    0.000014460   -0.000009154
      8        1           0.000028299   -0.000006442   -0.000022212
      9        8          -0.000042404   -0.000059879    0.000016018
     10        8          -0.000004696   -0.000011508    0.000028034
     11        8          -0.000020391   -0.000025782   -0.000006073
     12        8          -0.000040859    0.000023082   -0.000006976
     13        7           0.000004953    0.000011318   -0.000000423
     14        6          -0.000010348    0.000015739    0.000037099
     15        1          -0.000005130   -0.000013811    0.000004223
     16        1           0.000003010    0.000007366   -0.000002580
     17        6           0.000008343    0.000001850   -0.000012547
     18        6          -0.000001585   -0.000002694   -0.000004759
     19        1          -0.000003264    0.000000494   -0.000004768
     20        1          -0.000000930    0.000009157   -0.000006707
     21        6          -0.000000317    0.000016735   -0.000003837
     22        1          -0.000002802   -0.000000525   -0.000001099
     23        6           0.000045378   -0.000048741    0.000048547
     24        6           0.000002970   -0.000001196   -0.000007137
     25        1          -0.000001750   -0.000009490    0.000000290
     26        1          -0.000001274    0.000009179    0.000000101
     27        6           0.000005186   -0.000000250    0.000046033
     28        6           0.000044799   -0.000023435   -0.000017744
     29        6           0.000024250    0.000029289    0.000017381
     30        1          -0.000000941    0.000004220   -0.000002954
     31        6           0.000004930   -0.000005422   -0.000029020
     32        1          -0.000020000    0.000010608    0.000005389
     33        6          -0.000002190    0.000014514   -0.000034351
     34        6          -0.000014832   -0.000010031   -0.000000087
     35        1          -0.000009260    0.000002690    0.000006179
     36        6          -0.000017653   -0.000000248   -0.000000529
     37        1          -0.000014306   -0.000003345    0.000005400
     38        1          -0.000008609    0.000001616    0.000003771
     39        6           0.000002468   -0.000001606    0.000027384
     40        1           0.000001894   -0.000001548   -0.000009362
     41        1          -0.000000848    0.000004629    0.000004986
     42        6          -0.000015993   -0.000012130    0.000004684
     43        1          -0.000002768    0.000006389    0.000004119
     44        6           0.000009214    0.000003705   -0.000023717
     45        1          -0.000002624   -0.000000425   -0.000003483
     46        6           0.000024059   -0.000015442   -0.000015170
     47        1           0.000000072    0.000000818   -0.000006071
     48        6           0.000008554   -0.000021996   -0.000030529
     49        1          -0.000013367   -0.000008359    0.000003276
     50        1           0.000022048    0.000014668   -0.000007498
     51        6           0.000016439    0.000017849    0.000018872
     52        1           0.000005133    0.000005834   -0.000003618
     53        6           0.000031968   -0.000039522    0.000009988
     54        1          -0.000014460    0.000012322   -0.000001374
     55        6           0.000012143    0.000021483    0.000017802
     56        1          -0.000009327   -0.000007788    0.000000779
     57        1           0.000011767   -0.000005792    0.000004935
     58        1           0.000001268    0.000005466    0.000004090
     59        6          -0.000008600    0.000015623   -0.000039829
     60        1           0.000015027   -0.000012765    0.000014236
     61        1           0.000006086    0.000011776    0.000057941
     62        1           0.000041515    0.000012621    0.000002943
     63        6          -0.000005329    0.000008202   -0.000026291
     64        1          -0.000001631   -0.000005510    0.000008015
     65        1          -0.000007630    0.000009562   -0.000001939
     66        1           0.000002455   -0.000004157   -0.000007948
     67        6          -0.000004175    0.000029432   -0.000001866
     68        1          -0.000012987    0.000001324    0.000011409
     69        1           0.000000639    0.000009533    0.000003992
     70        1           0.000003039   -0.000006332   -0.000005903
     71        6           0.000014919   -0.000006343   -0.000013213
     72        1           0.000000311    0.000001526   -0.000001222
     73        1          -0.000000880   -0.000005099   -0.000006626
     74        1          -0.000003597    0.000006826   -0.000010953
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000059879 RMS     0.000017136

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000152596 RMS     0.000014367
 Search for a local minimum.
 Step number  38 out of a maximum of  444
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    8    9   10   11   12
                                                     13   14   15   16   17
                                                     18   19   20   21   22
                                                     23   24   25   26   27
                                                     28   29   30   31   32
                                                     33   34   35   36   37
                                                     38
 DE= -1.33D-06 DEPred=-1.93D-06 R= 6.91D-01
 TightC=F SS=  1.41D+00  RLast= 3.57D-02 DXNew= 8.4090D-02 1.0715D-01
 Trust test= 6.91D-01 RLast= 3.57D-02 DXMaxT set to 8.41D-02
 ITU=  1 -1  1 -1 -1  0 -1  1 -1  0  1 -1  0  0  1  0  0 -1  0  0
 ITU=  0  0  1  1  1  1  0  1  0  1  1  0  1  1  0  0  1  0
     Eigenvalues ---    0.00000   0.00268   0.00319   0.00436   0.00488
     Eigenvalues ---    0.00607   0.00651   0.00670   0.00726   0.00885
     Eigenvalues ---    0.00947   0.01037   0.01183   0.01258   0.01294
     Eigenvalues ---    0.01383   0.01415   0.01436   0.01471   0.01526
     Eigenvalues ---    0.01547   0.01689   0.01920   0.02211   0.02360
     Eigenvalues ---    0.02442   0.02464   0.02731   0.03050   0.03137
     Eigenvalues ---    0.03325   0.03362   0.03742   0.03827   0.03982
     Eigenvalues ---    0.04072   0.04163   0.04213   0.04284   0.04431
     Eigenvalues ---    0.04548   0.04622   0.04692   0.04776   0.04806
     Eigenvalues ---    0.04863   0.04985   0.05011   0.05121   0.05283
     Eigenvalues ---    0.05322   0.05401   0.05413   0.05442   0.05513
     Eigenvalues ---    0.05597   0.05609   0.05710   0.05778   0.05819
     Eigenvalues ---    0.05909   0.05930   0.06246   0.06408   0.06623
     Eigenvalues ---    0.06915   0.07082   0.07146   0.07200   0.07337
     Eigenvalues ---    0.07497   0.07797   0.07855   0.07930   0.08111
     Eigenvalues ---    0.08216   0.08294   0.08474   0.08952   0.09009
     Eigenvalues ---    0.09103   0.09799   0.09932   0.09978   0.09997
     Eigenvalues ---    0.10053   0.10124   0.10298   0.10429   0.10436
     Eigenvalues ---    0.10491   0.10511   0.10601   0.10768   0.10989
     Eigenvalues ---    0.11335   0.11656   0.11834   0.12318   0.12737
     Eigenvalues ---    0.13029   0.13278   0.14215   0.14478   0.14959
     Eigenvalues ---    0.14985   0.15656   0.15752   0.15878   0.15962
     Eigenvalues ---    0.15986   0.15999   0.16001   0.16001   0.16002
     Eigenvalues ---    0.16011   0.16024   0.16116   0.16252   0.16369
     Eigenvalues ---    0.16441   0.16531   0.17031   0.18032   0.18213
     Eigenvalues ---    0.18452   0.19261   0.19562   0.20943   0.21696
     Eigenvalues ---    0.22309   0.23122   0.23236   0.23818   0.24144
     Eigenvalues ---    0.24615   0.24948   0.25115   0.25315   0.25698
     Eigenvalues ---    0.25895   0.25967   0.26160   0.26240   0.26345
     Eigenvalues ---    0.26598   0.27402   0.27484   0.27953   0.28246
     Eigenvalues ---    0.28499   0.28795   0.28914   0.29421   0.29842
     Eigenvalues ---    0.30001   0.30488   0.32202   0.32487   0.33819
     Eigenvalues ---    0.35098   0.36131   0.37093   0.38609   0.39611
     Eigenvalues ---    0.40182   0.40443   0.41043   0.41712   0.42204
     Eigenvalues ---    0.42338   0.42567   0.42751   0.43998   0.45151
     Eigenvalues ---    0.46791   0.51061   0.51274   0.51334   0.51361
     Eigenvalues ---    0.51384   0.51392   0.51408   0.51460   0.51687
     Eigenvalues ---    0.53063   0.53238   0.53349   0.53358   0.53375
     Eigenvalues ---    0.53390   0.53415   0.53430   0.53433   0.53559
     Eigenvalues ---    0.53655   0.54120   0.54345   0.54854   0.55072
     Eigenvalues ---    0.55420   0.55433   0.55445   0.55460   0.55478
     Eigenvalues ---    0.55500   0.55503   0.55578   0.55611   0.55696
     Eigenvalues ---    0.55770   0.55906   0.68051   0.96858   1.00581
     Eigenvalues ---    1.00979
 Eigenvalue     1 is   8.33D-08 Eigenvector:
                          D26       D25       D24       D22       D21
   1                   -0.56484  -0.55846  -0.55537  -0.10936  -0.10775
                          D23      D235      D234      D236       D19
   1                   -0.09703  -0.04568  -0.04564  -0.04257   0.04116
 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:    38   37   36   35   34   33   32   31   30   29
 RFO step:  Lambda=-4.18940022D-06.
 DIIS inversion failure, remove point  10.
 DIIS inversion failure, remove point   9.
 DIIS inversion failure, remove point   8.
 DIIS inversion failure, remove point   7.
 DIIS inversion failure, remove point   6.
 RFO-DIIS uses    5 points instead of   10
 DidBck=F Rises=F RFO-DIIS coefs:    2.11009    0.81214   -2.00000    0.45159   -0.37382
                  RFO-DIIS coefs:    0.00000    0.00000    0.00000    0.00000    0.00000
 Iteration  1 RMS(Cart)=  0.00708632 RMS(Int)=  0.00015346
 Iteration  2 RMS(Cart)=  0.00015931 RMS(Int)=  0.00000020
 Iteration  3 RMS(Cart)=  0.00000006 RMS(Int)=  0.00000020
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.84282  -0.00001  -0.00002   0.00014   0.00012   1.84294
    R2        2.65302   0.00004  -0.00002   0.00023   0.00021   2.65323
    R3        1.84174  -0.00001  -0.00001  -0.00004  -0.00005   1.84168
    R4        2.64491   0.00004  -0.00001   0.00009   0.00008   2.64499
    R5        2.50430  -0.00001   0.00002  -0.00010  -0.00008   2.50422
    R6        2.83269  -0.00000   0.00009  -0.00016  -0.00007   2.83261
    R7        2.65744  -0.00003  -0.00005   0.00004  -0.00001   2.65743
    R8        2.64327  -0.00003   0.00000  -0.00004  -0.00004   2.64322
    R9        1.84298  -0.00001  -0.00003   0.00014   0.00011   1.84310
   R10        2.70028   0.00003  -0.00002   0.00005   0.00003   2.70031
   R11        2.67594  -0.00005  -0.00001   0.00040   0.00040   2.67634
   R12        2.67066  -0.00004  -0.00006   0.00041   0.00036   2.67101
   R13        2.66718  -0.00001  -0.00001   0.00001   0.00000   2.66718
   R14        2.63934  -0.00003   0.00003  -0.00005  -0.00002   2.63932
   R15        2.63344  -0.00002   0.00001  -0.00000   0.00001   2.63345
   R16        2.64541  -0.00003   0.00003  -0.00004  -0.00001   2.64540
   R17        2.29351   0.00004  -0.00000   0.00005   0.00005   2.29356
   R18        2.75661  -0.00002  -0.00000  -0.00003  -0.00004   2.75658
   R19        2.75812  -0.00005   0.00003  -0.00025  -0.00022   2.75790
   R20        2.64984   0.00000  -0.00005  -0.00006  -0.00011   2.64974
   R21        2.07183  -0.00001  -0.00000  -0.00004  -0.00004   2.07179
   R22        2.07762   0.00000   0.00003  -0.00001   0.00002   2.07764
   R23        2.90434  -0.00001  -0.00001   0.00010   0.00009   2.90443
   R24        2.88179  -0.00001  -0.00000  -0.00009  -0.00009   2.88170
   R25        2.94073  -0.00002   0.00008  -0.00010  -0.00003   2.94070
   R26        2.88897  -0.00000  -0.00001  -0.00000  -0.00001   2.88896
   R27        2.92106   0.00002   0.00001   0.00023   0.00024   2.92129
   R28        2.94670  -0.00001   0.00009   0.00003   0.00012   2.94682
   R29        2.07381   0.00000  -0.00002  -0.00000  -0.00003   2.07378
   R30        2.08794  -0.00001   0.00000  -0.00005  -0.00005   2.08790
   R31        2.88823  -0.00002   0.00001   0.00001   0.00002   2.88825
   R32        2.10063  -0.00000  -0.00001  -0.00001  -0.00002   2.10060
   R33        2.89470   0.00000  -0.00004   0.00001  -0.00003   2.89467
   R34        2.92453  -0.00002  -0.00001  -0.00007  -0.00008   2.92445
   R35        2.88768   0.00000  -0.00000  -0.00012  -0.00012   2.88756
   R36        2.08282  -0.00001   0.00001  -0.00003  -0.00002   2.08280
   R37        2.08348  -0.00001  -0.00002  -0.00003  -0.00004   2.08343
   R38        2.86710  -0.00001   0.00001  -0.00006  -0.00005   2.86705
   R39        2.87858  -0.00000   0.00001  -0.00010  -0.00009   2.87849
   R40        2.95424   0.00003  -0.00009   0.00038   0.00029   2.95452
   R41        2.94752   0.00001  -0.00012   0.00062   0.00050   2.94801
   R42        2.91155  -0.00001   0.00001  -0.00002  -0.00001   2.91154
   R43        2.08187  -0.00000  -0.00003  -0.00003  -0.00005   2.08181
   R44        2.94336  -0.00003   0.00007  -0.00007   0.00000   2.94336
   R45        2.92553  -0.00002  -0.00001  -0.00005  -0.00007   2.92547
   R46        2.07167  -0.00000  -0.00001  -0.00001  -0.00003   2.07164
   R47        2.91081   0.00001  -0.00005   0.00010   0.00005   2.91086
   R48        2.91692   0.00001   0.00001   0.00005   0.00007   2.91699
   R49        2.91898   0.00001  -0.00000  -0.00003  -0.00003   2.91896
   R50        2.08526   0.00001  -0.00000  -0.00018  -0.00018   2.08508
   R51        2.93623  -0.00002   0.00003   0.00007   0.00010   2.93633
   R52        2.07478   0.00001  -0.00003  -0.00003  -0.00006   2.07472
   R53        2.07826  -0.00000   0.00003  -0.00002   0.00001   2.07827
   R54        2.90319  -0.00000   0.00000  -0.00008  -0.00008   2.90311
   R55        2.07803  -0.00001   0.00001  -0.00003  -0.00003   2.07800
   R56        2.08942  -0.00001  -0.00000  -0.00003  -0.00003   2.08939
   R57        2.07942  -0.00000  -0.00000  -0.00002  -0.00002   2.07940
   R58        2.92773  -0.00001   0.00004  -0.00007  -0.00003   2.92770
   R59        2.08234   0.00000  -0.00001   0.00001   0.00001   2.08234
   R60        2.09303  -0.00001  -0.00005  -0.00004  -0.00008   2.09295
   R61        2.08809  -0.00001  -0.00000  -0.00011  -0.00011   2.08798
   R62        2.08465   0.00000  -0.00001   0.00001  -0.00000   2.08465
   R63        2.09521   0.00000   0.00002  -0.00006  -0.00004   2.09516
   R64        2.08033   0.00000   0.00001  -0.00006  -0.00005   2.08028
   R65        2.08086  -0.00001   0.00000  -0.00003  -0.00003   2.08084
   R66        2.08970  -0.00001  -0.00001  -0.00004  -0.00006   2.08965
   R67        2.09700  -0.00001  -0.00001  -0.00001  -0.00002   2.09698
   R68        2.07891  -0.00001  -0.00001  -0.00004  -0.00004   2.07887
   R69        2.08320   0.00002   0.00001  -0.00032  -0.00031   2.08289
   R70        2.08742  -0.00004   0.00000  -0.00012  -0.00012   2.08731
   R71        2.08135  -0.00001   0.00000  -0.00002  -0.00002   2.08133
   R72        2.09584  -0.00001  -0.00001  -0.00002  -0.00004   2.09580
   R73        2.09755  -0.00001  -0.00001  -0.00002  -0.00003   2.09752
   R74        2.09585  -0.00001  -0.00001  -0.00004  -0.00005   2.09580
   R75        2.09263  -0.00001  -0.00003  -0.00000  -0.00003   2.09260
   R76        2.08015  -0.00001   0.00000  -0.00002  -0.00002   2.08013
   R77        2.08175  -0.00000   0.00002  -0.00005  -0.00003   2.08173
   R78        2.08692  -0.00001  -0.00000  -0.00003  -0.00003   2.08689
   R79        2.08046  -0.00001   0.00001  -0.00002  -0.00001   2.08045
    A1        1.84313   0.00001  -0.00002  -0.00023  -0.00025   1.84288
    A2        1.84598   0.00005  -0.00008   0.00017   0.00009   1.84607
    A3        2.20554   0.00002   0.00001  -0.00005  -0.00004   2.20551
    A4        2.01869   0.00001   0.00010   0.00004   0.00014   2.01883
    A5        1.84815   0.00003   0.00002  -0.00034  -0.00032   1.84783
    A6        2.04232  -0.00015   0.00004  -0.00160  -0.00157   2.04075
    A7        2.00007   0.00002  -0.00001   0.00004   0.00003   2.00010
    A8        1.99914   0.00001  -0.00002   0.00001  -0.00001   1.99912
    A9        2.10543  -0.00005  -0.00002   0.00003   0.00001   2.10544
   A10        2.04973   0.00005   0.00002   0.00012   0.00014   2.04987
   A11        2.08905   0.00001   0.00002  -0.00001   0.00001   2.08907
   A12        1.86882  -0.00000   0.00003  -0.00003   0.00001   1.86882
   A13        1.83318  -0.00001  -0.00002  -0.00034  -0.00036   1.83281
   A14        1.84578   0.00000   0.00005  -0.00006  -0.00001   1.84577
   A15        1.93497   0.00001   0.00006   0.00010   0.00015   1.93512
   A16        1.92758   0.00000  -0.00003   0.00009   0.00006   1.92763
   A17        2.04107  -0.00001  -0.00008   0.00018   0.00011   2.04118
   A18        1.96672  -0.00001   0.00009  -0.00009  -0.00001   1.96672
   A19        1.94622   0.00003  -0.00012   0.00026   0.00014   1.94636
   A20        1.83758  -0.00002   0.00009  -0.00026  -0.00016   1.83742
   A21        1.80103  -0.00001  -0.00004   0.00012   0.00008   1.80111
   A22        1.94696   0.00002  -0.00011  -0.00009  -0.00020   1.94677
   A23        1.96932  -0.00000   0.00009   0.00007   0.00015   1.96948
   A24        1.89330   0.00000  -0.00003   0.00008   0.00005   1.89335
   A25        1.86268   0.00001   0.00006  -0.00011  -0.00005   1.86263
   A26        2.02310  -0.00002  -0.00006   0.00001  -0.00005   2.02305
   A27        1.85788  -0.00000   0.00007  -0.00002   0.00005   1.85793
   A28        1.90545  -0.00000  -0.00004  -0.00001  -0.00005   1.90540
   A29        1.91424   0.00001   0.00001   0.00005   0.00006   1.91429
   A30        1.89526   0.00000  -0.00003  -0.00001  -0.00004   1.89522
   A31        1.97186   0.00000   0.00004  -0.00003   0.00001   1.97186
   A32        2.06169  -0.00000   0.00004  -0.00004  -0.00000   2.06169
   A33        1.89651   0.00000  -0.00003   0.00001  -0.00002   1.89650
   A34        1.88011  -0.00000  -0.00001   0.00004   0.00003   1.88014
   A35        1.74907  -0.00000  -0.00000   0.00003   0.00003   1.74910
   A36        2.08038   0.00000   0.00001   0.00006   0.00007   2.08045
   A37        2.06623  -0.00001  -0.00001   0.00005   0.00004   2.06627
   A38        2.13492   0.00000  -0.00003  -0.00009  -0.00012   2.13480
   A39        1.86075  -0.00000   0.00004  -0.00001   0.00003   1.86078
   A40        1.94339  -0.00001  -0.00003  -0.00003  -0.00007   1.94332
   A41        1.91594   0.00000  -0.00001   0.00001  -0.00000   1.91593
   A42        1.91888   0.00000  -0.00015   0.00008  -0.00006   1.91881
   A43        1.90418  -0.00000   0.00011  -0.00002   0.00010   1.90428
   A44        1.91957   0.00001   0.00004  -0.00004   0.00000   1.91958
   A45        1.89673   0.00000  -0.00000  -0.00002  -0.00003   1.89670
   A46        1.87111   0.00000   0.00002  -0.00055  -0.00053   1.87057
   A47        1.87261  -0.00001  -0.00002   0.00040   0.00037   1.87299
   A48        1.95897  -0.00002   0.00011  -0.00016  -0.00005   1.95892
   A49        1.89429  -0.00001  -0.00003   0.00025   0.00022   1.89450
   A50        1.96699   0.00003  -0.00007   0.00010   0.00003   1.96702
   A51        1.81162  -0.00001  -0.00001   0.00002   0.00001   1.81163
   A52        1.85904   0.00003  -0.00005   0.00004  -0.00001   1.85903
   A53        1.91592  -0.00001  -0.00003   0.00022   0.00019   1.91611
   A54        1.96640  -0.00002   0.00011  -0.00026  -0.00015   1.96626
   A55        1.96727   0.00001  -0.00001   0.00008   0.00007   1.96734
   A56        1.93589  -0.00000  -0.00001  -0.00009  -0.00009   1.93580
   A57        1.80186   0.00001  -0.00002  -0.00003  -0.00005   1.80182
   A58        2.04645  -0.00004   0.00010  -0.00043  -0.00033   2.04612
   A59        2.11197   0.00002  -0.00001   0.00024   0.00023   2.11220
   A60        1.85909   0.00001  -0.00002   0.00018   0.00016   1.85925
   A61        1.78424  -0.00001  -0.00005   0.00004  -0.00001   1.78423
   A62        1.82737   0.00001  -0.00003   0.00007   0.00004   1.82741
   A63        1.94777   0.00002   0.00011  -0.00024  -0.00013   1.94763
   A64        1.92671  -0.00000  -0.00006   0.00008   0.00001   1.92672
   A65        1.75092  -0.00001  -0.00003  -0.00034  -0.00037   1.75054
   A66        1.95247  -0.00001   0.00002   0.00017   0.00019   1.95266
   A67        1.92159  -0.00001  -0.00004   0.00023   0.00020   1.92179
   A68        1.95541   0.00001   0.00001   0.00004   0.00005   1.95546
   A69        1.86874   0.00000   0.00003   0.00003   0.00005   1.86880
   A70        1.88386  -0.00000  -0.00000   0.00024   0.00024   1.88410
   A71        1.91694  -0.00001  -0.00003  -0.00041  -0.00043   1.91650
   A72        1.94071  -0.00001  -0.00007  -0.00014  -0.00021   1.94050
   A73        1.89282   0.00000  -0.00002  -0.00007  -0.00008   1.89274
   A74        1.95869   0.00001   0.00009   0.00032   0.00041   1.95910
   A75        1.96284  -0.00002   0.00009  -0.00177  -0.00168   1.96117
   A76        1.88821  -0.00001   0.00001   0.00055   0.00057   1.88878
   A77        1.89457   0.00001  -0.00016   0.00084   0.00068   1.89525
   A78        1.77633  -0.00001  -0.00005   0.00047   0.00042   1.77676
   A79        2.02941   0.00000   0.00002  -0.00008  -0.00006   2.02935
   A80        1.90460   0.00001   0.00009   0.00005   0.00015   1.90475
   A81        1.97018  -0.00001   0.00000  -0.00009  -0.00008   1.97010
   A82        1.92246   0.00000  -0.00006  -0.00005  -0.00012   1.92235
   A83        1.83836  -0.00001  -0.00000  -0.00003  -0.00003   1.83833
   A84        1.85636  -0.00000  -0.00001  -0.00002  -0.00003   1.85633
   A85        1.94179   0.00001   0.00003   0.00015   0.00018   1.94197
   A86        1.93633   0.00000   0.00004   0.00004   0.00008   1.93641
   A87        1.94732   0.00000   0.00002   0.00002   0.00004   1.94736
   A88        1.94004   0.00000  -0.00007   0.00009   0.00002   1.94006
   A89        1.92528   0.00000   0.00000   0.00002   0.00002   1.92531
   A90        1.90302   0.00000   0.00004  -0.00004  -0.00000   1.90302
   A91        1.87797  -0.00000   0.00001  -0.00007  -0.00006   1.87791
   A92        1.86740  -0.00000   0.00000  -0.00003  -0.00003   1.86737
   A93        1.77052   0.00000  -0.00004   0.00006   0.00002   1.77053
   A94        1.94279   0.00000  -0.00003  -0.00002  -0.00005   1.94274
   A95        1.95286  -0.00000   0.00001   0.00009   0.00010   1.95296
   A96        1.95557   0.00000   0.00006   0.00003   0.00008   1.95566
   A97        1.94147   0.00000   0.00001  -0.00014  -0.00012   1.94135
   A98        1.89915  -0.00001  -0.00001  -0.00002  -0.00003   1.89912
   A99        1.91049  -0.00000   0.00003  -0.00027  -0.00023   1.91026
   A100       1.93539  -0.00001   0.00000  -0.00013  -0.00013   1.93526
   A101       1.92452   0.00001  -0.00003   0.00006   0.00003   1.92455
   A102       1.90730   0.00002   0.00004   0.00052   0.00056   1.90786
   A103       1.90274  -0.00000  -0.00000  -0.00006  -0.00006   1.90268
   A104       1.88291  -0.00000  -0.00004  -0.00012  -0.00015   1.88276
   A105       1.84958  -0.00001  -0.00001  -0.00003  -0.00004   1.84954
   A106       1.96540   0.00001   0.00001   0.00006   0.00007   1.96547
   A107       1.88529   0.00000   0.00000   0.00000   0.00001   1.88530
   A108       1.96231   0.00001   0.00002   0.00004   0.00006   1.96238
   A109       1.91673  -0.00000  -0.00003  -0.00009  -0.00012   1.91660
   A110       1.88313  -0.00000   0.00001   0.00001   0.00002   1.88315
   A111       1.97848  -0.00001  -0.00005   0.00012   0.00007   1.97854
   A112       1.92140  -0.00001  -0.00009  -0.00023  -0.00031   1.92109
   A113       1.87578   0.00002   0.00001   0.00024   0.00024   1.87602
   A114       1.92047   0.00001   0.00007  -0.00025  -0.00018   1.92029
   A115       1.88875  -0.00001   0.00004   0.00001   0.00004   1.88879
   A116       1.87533  -0.00000   0.00003   0.00014   0.00017   1.87550
   A117       1.87472  -0.00001  -0.00021   0.00004  -0.00016   1.87456
   A118       1.93797   0.00000   0.00017  -0.00007   0.00010   1.93807
   A119       1.90941  -0.00000  -0.00007   0.00006  -0.00000   1.90940
   A120       2.03861   0.00001   0.00002   0.00001   0.00004   2.03864
   A121       1.83777  -0.00001   0.00006  -0.00011  -0.00005   1.83772
   A122       1.86031   0.00000   0.00000   0.00006   0.00007   1.86037
   A123       1.93177  -0.00000   0.00004  -0.00003   0.00001   1.93178
   A124       1.72584  -0.00000   0.00001   0.00000   0.00001   1.72585
   A125       1.95888   0.00001  -0.00003   0.00021   0.00018   1.95906
   A126       2.05659  -0.00000   0.00001  -0.00008  -0.00007   2.05652
   A127       1.87797  -0.00001  -0.00003  -0.00014  -0.00017   1.87780
   A128       1.91158   0.00001   0.00000   0.00007   0.00007   1.91165
   A129       1.87403   0.00001  -0.00000  -0.00003  -0.00003   1.87399
   A130       1.94897  -0.00000  -0.00002   0.00003   0.00001   1.94898
   A131       1.94335  -0.00001  -0.00002  -0.00003  -0.00005   1.94330
   A132       1.89709  -0.00000   0.00005  -0.00004   0.00001   1.89710
   A133       1.89744  -0.00000  -0.00001   0.00002   0.00001   1.89745
   A134       1.90167  -0.00000  -0.00000   0.00005   0.00005   1.90172
   A135       1.86035  -0.00000  -0.00002  -0.00027  -0.00028   1.86006
   A136       1.95823  -0.00005   0.00009  -0.00106  -0.00098   1.95725
   A137       1.93878  -0.00002   0.00001  -0.00022  -0.00021   1.93857
   A138       1.91047   0.00005  -0.00001   0.00106   0.00105   1.91151
   A139       1.89834   0.00003   0.00008  -0.00036  -0.00028   1.89806
   A140       1.89661  -0.00001  -0.00014   0.00086   0.00072   1.89733
   A141       1.87621   0.00001  -0.00000  -0.00002  -0.00002   1.87618
   A142       1.96612  -0.00000  -0.00001   0.00002   0.00001   1.96613
   A143       1.94710  -0.00000  -0.00002  -0.00001  -0.00002   1.94708
   A144       1.88920  -0.00000   0.00001  -0.00000   0.00001   1.88921
   A145       1.89819  -0.00000   0.00001   0.00001   0.00002   1.89821
   A146       1.88531  -0.00000   0.00001  -0.00000   0.00001   1.88532
   A147       1.94288  -0.00000  -0.00006   0.00007   0.00002   1.94290
   A148       1.96189  -0.00001   0.00006  -0.00002   0.00004   1.96193
   A149       1.87240   0.00001  -0.00004  -0.00002  -0.00006   1.87234
   A150       1.89393  -0.00000   0.00003  -0.00001   0.00002   1.89395
   A151       1.89785  -0.00000   0.00000  -0.00001  -0.00001   1.89784
   A152       1.89334  -0.00000  -0.00001  -0.00000  -0.00001   1.89333
   A153       1.92378  -0.00000  -0.00003   0.00006   0.00003   1.92381
   A154       1.91391  -0.00000   0.00003  -0.00004  -0.00002   1.91390
   A155       1.94501   0.00001   0.00003   0.00003   0.00006   1.94507
   A156       1.89223  -0.00000  -0.00002  -0.00005  -0.00006   1.89216
   A157       1.89384  -0.00000  -0.00003  -0.00000  -0.00004   1.89380
   A158       1.89401  -0.00000   0.00003   0.00000   0.00003   1.89404
    D1        2.52290  -0.00002  -0.00040  -0.00064  -0.00104   2.52186
    D2        0.40183   0.00001  -0.00054  -0.00011  -0.00065   0.40118
    D3       -1.71526  -0.00003  -0.00045  -0.00015  -0.00060  -1.71586
    D4        0.96622  -0.00000   0.00012   0.00050   0.00062   0.96684
    D5       -1.19329  -0.00000   0.00014   0.00091   0.00105  -1.19224
    D6        3.05250  -0.00001   0.00014   0.00074   0.00088   3.05338
    D7       -2.91066   0.00001  -0.00038   0.00010  -0.00029  -2.91094
    D8        0.29137  -0.00002   0.00003  -0.00026  -0.00023   0.29115
    D9        1.66622   0.00000  -0.00009   0.00027   0.00018   1.66640
   D10       -0.51665   0.00000  -0.00014   0.00017   0.00002  -0.51663
   D11       -2.58191  -0.00000  -0.00011   0.00027   0.00016  -2.58175
   D12       -2.58897   0.00000  -0.00227   0.00049  -0.00178  -2.59075
   D13        1.44576  -0.00001  -0.00227   0.00049  -0.00178   1.44398
   D14       -0.60274  -0.00001  -0.00234   0.00042  -0.00192  -0.60466
   D15        1.03944  -0.00002  -0.00171  -0.00131  -0.00302   1.03642
   D16       -1.08951  -0.00001  -0.00176  -0.00133  -0.00309  -1.09260
   D17        3.11382  -0.00001  -0.00176  -0.00130  -0.00306   3.11076
   D18        3.13884  -0.00001  -0.00027   0.00202   0.00175   3.14059
   D19       -1.06523  -0.00003  -0.00017   0.00176   0.00158  -1.06364
   D20        1.03186  -0.00002  -0.00023   0.00180   0.00157   1.03343
   D21       -1.60614   0.00004   0.00204  -0.00822  -0.00618  -1.61232
   D22        0.34182   0.00002   0.00203  -0.00825  -0.00622   0.33561
   D23        2.40647   0.00004   0.00207  -0.00741  -0.00534   2.40112
   D24       -3.09399  -0.00001   0.00301  -0.04390  -0.04089  -3.13488
   D25        1.09821  -0.00005   0.00299  -0.04442  -0.04143   1.05678
   D26       -1.02863   0.00001   0.00310  -0.04461  -0.04151  -1.07015
   D27        2.73823  -0.00001   0.00002  -0.00004  -0.00002   2.73820
   D28       -1.39280  -0.00000   0.00005   0.00002   0.00007  -1.39273
   D29        0.68493   0.00000   0.00006   0.00007   0.00014   0.68507
   D30       -3.11694  -0.00000   0.00002  -0.00006  -0.00005  -3.11699
   D31        1.08653  -0.00000   0.00001  -0.00006  -0.00005   1.08648
   D32       -1.03735   0.00000   0.00002  -0.00007  -0.00005  -1.03740
   D33        0.97546  -0.00000  -0.00015  -0.00051  -0.00066   0.97480
   D34        3.08066   0.00000  -0.00019  -0.00051  -0.00070   3.07996
   D35       -1.17048  -0.00000  -0.00014  -0.00052  -0.00066  -1.17114
   D36       -2.99492  -0.00001   0.00070  -0.00156  -0.00085  -2.99578
   D37        1.21031  -0.00001   0.00065  -0.00150  -0.00085   1.20946
   D38       -0.91977  -0.00000   0.00068  -0.00157  -0.00089  -0.92066
   D39       -0.64998  -0.00000   0.00050  -0.00038   0.00011  -0.64987
   D40       -2.64557  -0.00000   0.00040  -0.00034   0.00005  -2.64552
   D41        1.50005  -0.00001   0.00038  -0.00033   0.00006   1.50010
   D42        2.78876   0.00000   0.00045  -0.00093  -0.00048   2.78827
   D43        0.79316  -0.00000   0.00035  -0.00089  -0.00054   0.79262
   D44       -1.34440  -0.00001   0.00033  -0.00088  -0.00054  -1.34494
   D45       -0.34987  -0.00001  -0.00008   0.00047   0.00039  -0.34948
   D46        1.71653  -0.00002   0.00000  -0.00032  -0.00032   1.71621
   D47       -2.38101   0.00000  -0.00004  -0.00012  -0.00015  -2.38116
   D48        2.48794  -0.00001  -0.00003   0.00106   0.00103   2.48897
   D49       -1.72884  -0.00001   0.00005   0.00026   0.00031  -1.72853
   D50        0.45680   0.00001   0.00001   0.00046   0.00048   0.45728
   D51        1.24153  -0.00001   0.00004  -0.00032  -0.00029   1.24124
   D52       -2.87320  -0.00001   0.00005  -0.00027  -0.00022  -2.87342
   D53       -0.68689   0.00000   0.00004   0.00008   0.00012  -0.68676
   D54       -1.60582   0.00000  -0.00000  -0.00087  -0.00088  -1.60670
   D55        0.56264   0.00000   0.00001  -0.00082  -0.00082   0.56182
   D56        2.74895   0.00001  -0.00000  -0.00047  -0.00047   2.74848
   D57       -0.57750   0.00001  -0.00007   0.00023   0.00015  -0.57734
   D58       -2.58149  -0.00001  -0.00006   0.00029   0.00023  -2.58126
   D59        1.49450  -0.00000  -0.00013   0.00055   0.00042   1.49492
   D60        1.43529   0.00001  -0.00002   0.00006   0.00004   1.43533
   D61       -0.56870  -0.00001  -0.00001   0.00011   0.00011  -0.56859
   D62       -2.77589   0.00000  -0.00008   0.00038   0.00030  -2.77560
   D63       -2.61719   0.00001  -0.00008   0.00044   0.00036  -2.61683
   D64        1.66200  -0.00001  -0.00006   0.00049   0.00043   1.66243
   D65       -0.54519   0.00001  -0.00013   0.00076   0.00062  -0.54457
   D66        0.70776   0.00001   0.00025  -0.00025  -0.00001   0.70775
   D67       -1.44635   0.00000   0.00023  -0.00033  -0.00010  -1.44645
   D68        2.73994   0.00000   0.00023  -0.00031  -0.00008   2.73986
   D69       -1.30836   0.00000   0.00020  -0.00024  -0.00004  -1.30840
   D70        2.82072  -0.00000   0.00018  -0.00031  -0.00014   2.82058
   D71        0.72382  -0.00000   0.00018  -0.00029  -0.00011   0.72371
   D72        2.74054  -0.00001   0.00021  -0.00062  -0.00041   2.74014
   D73        0.58644  -0.00001   0.00019  -0.00069  -0.00050   0.58594
   D74       -1.51046  -0.00001   0.00019  -0.00067  -0.00048  -1.51094
   D75        2.86146  -0.00000   0.00017   0.00013   0.00030   2.86177
   D76        0.82419   0.00000   0.00016   0.00016   0.00031   0.82450
   D77       -1.44454   0.00000   0.00009   0.00028   0.00037  -1.44417
   D78       -1.40577  -0.00000   0.00010   0.00040   0.00049  -1.40528
   D79        2.84014   0.00000   0.00008   0.00042   0.00050   2.84064
   D80        0.57141  -0.00000   0.00002   0.00054   0.00056   0.57197
   D81        0.73560  -0.00000   0.00019   0.00046   0.00066   0.73626
   D82       -1.30167   0.00000   0.00018   0.00049   0.00067  -1.30100
   D83        2.71278   0.00000   0.00011   0.00061   0.00072   2.71351
   D84        3.02960   0.00003  -0.00001   0.00039   0.00038   3.02998
   D85        0.84941   0.00001  -0.00011   0.00052   0.00041   0.84982
   D86       -1.31810   0.00001  -0.00008   0.00005  -0.00004  -1.31814
   D87        0.92808   0.00000   0.00012   0.00005   0.00017   0.92825
   D88       -1.25211  -0.00001   0.00001   0.00018   0.00019  -1.25192
   D89        2.86357  -0.00001   0.00004  -0.00030  -0.00025   2.86332
   D90       -1.19087   0.00000   0.00009  -0.00006   0.00003  -1.19084
   D91        2.91212  -0.00001  -0.00001   0.00007   0.00006   2.91218
   D92        0.74461  -0.00001   0.00002  -0.00040  -0.00039   0.74423
   D93        2.90992  -0.00000  -0.00009   0.00011   0.00002   2.90994
   D94       -1.26762   0.00001  -0.00002   0.00050   0.00048  -1.26714
   D95        0.81675   0.00000  -0.00008   0.00031   0.00022   0.81698
   D96       -1.25779  -0.00001  -0.00007   0.00021   0.00014  -1.25765
   D97        0.84786   0.00000  -0.00000   0.00059   0.00059   0.84845
   D98        2.93223  -0.00001  -0.00007   0.00040   0.00034   2.93257
   D99        0.84597   0.00000  -0.00018   0.00021   0.00003   0.84600
   D100       2.95162   0.00001  -0.00011   0.00060   0.00049   2.95211
   D101      -1.24720   0.00001  -0.00017   0.00041   0.00023  -1.24697
   D102       1.17909  -0.00002   0.00033  -0.00014   0.00020   1.17929
   D103      -2.91461  -0.00002   0.00041  -0.00018   0.00023  -2.91438
   D104      -0.85478  -0.00001   0.00047  -0.00018   0.00030  -0.85448
   D105      -0.95954  -0.00000   0.00023   0.00019   0.00042  -0.95911
   D106       1.22995   0.00000   0.00031   0.00015   0.00045   1.23040
   D107      -2.99341   0.00001   0.00037   0.00015   0.00052  -2.99288
   D108      -2.97763  -0.00000   0.00030   0.00006   0.00035  -2.97728
   D109      -0.78815   0.00000   0.00037   0.00001   0.00038  -0.78776
   D110       1.27168   0.00001   0.00044   0.00002   0.00045   1.27214
   D111      -1.02555   0.00000   0.00050  -0.00044   0.00006  -1.02549
   D112      -3.10745   0.00001   0.00053  -0.00039   0.00013  -3.10731
   D113       1.07828   0.00000   0.00046  -0.00039   0.00007   1.07835
   D114       1.11810  -0.00000   0.00039  -0.00033   0.00006   1.11815
   D115      -0.96380  -0.00000   0.00041  -0.00028   0.00013  -0.96367
   D116      -3.06126  -0.00001   0.00034  -0.00028   0.00006  -3.06119
   D117      -3.13565  -0.00000   0.00046  -0.00034   0.00012  -3.13553
   D118       1.06564  -0.00000   0.00048  -0.00029   0.00020   1.06584
   D119      -1.03182  -0.00000   0.00041  -0.00028   0.00013  -1.03169
   D120       3.06889  -0.00001   0.00016  -0.00015   0.00002   3.06891
   D121      -1.13134  -0.00000   0.00019  -0.00009   0.00010  -1.13124
   D122       0.99785  -0.00001   0.00016  -0.00006   0.00010   0.99795
   D123      -1.10981  -0.00000   0.00012  -0.00016  -0.00005  -1.10986
   D124       0.97314   0.00000   0.00015  -0.00011   0.00004   0.97318
   D125       3.10233  -0.00000   0.00012  -0.00008   0.00004   3.10237
   D126       0.85872  -0.00000   0.00010  -0.00010  -0.00000   0.85871
   D127       2.94167   0.00000   0.00013  -0.00005   0.00008   2.94175
   D128      -1.21233  -0.00000   0.00010  -0.00002   0.00008  -1.21225
   D129      -0.89739   0.00000  -0.00008   0.00006  -0.00002  -0.89741
   D130      -3.06757   0.00001  -0.00011   0.00016   0.00005  -3.06753
   D131       1.20104  -0.00000  -0.00011   0.00001  -0.00011   1.20093
   D132      -3.05093   0.00000  -0.00006   0.00007   0.00001  -3.05092
   D133       1.06208   0.00001  -0.00009   0.00017   0.00008   1.06216
   D134      -0.95250  -0.00000  -0.00009   0.00001  -0.00008  -0.95258
   D135       1.25112   0.00000  -0.00002   0.00003   0.00001   1.25113
   D136      -0.91906   0.00001  -0.00005   0.00013   0.00008  -0.91899
   D137      -2.93364  -0.00001  -0.00005  -0.00003  -0.00008  -2.93372
   D138       1.56898   0.00001   0.00001   0.00009   0.00010   1.56908
   D139      -0.52187   0.00002   0.00008   0.00011   0.00019  -0.52168
   D140      -2.66237   0.00001  -0.00001  -0.00019  -0.00020  -2.66257
   D141      -1.51018  -0.00002   0.00043  -0.00028   0.00015  -1.51003
   D142       2.68215  -0.00001   0.00050  -0.00026   0.00024   2.68240
   D143       0.54166  -0.00002   0.00041  -0.00056  -0.00015   0.54151
   D144       1.17300   0.00001  -0.00004  -0.00010  -0.00014   1.17286
   D145      -0.95530   0.00000  -0.00006  -0.00013  -0.00018  -0.95549
   D146      -3.02380   0.00000  -0.00002  -0.00016  -0.00017  -3.02398
   D147      -3.05194   0.00000  -0.00011  -0.00008  -0.00018  -3.05212
   D148       1.10294  -0.00000  -0.00012  -0.00010  -0.00022   1.10272
   D149      -0.96556  -0.00000  -0.00008  -0.00013  -0.00021  -0.96577
   D150      -0.95481   0.00000  -0.00003  -0.00007  -0.00010  -0.95490
   D151      -3.08311   0.00000  -0.00004  -0.00009  -0.00014  -3.08325
   D152       1.13157   0.00000  -0.00000  -0.00012  -0.00013   1.13145
   D153       0.83447  -0.00000  -0.00038  -0.00009  -0.00047   0.83400
   D154      -1.32295  -0.00000  -0.00026  -0.00010  -0.00036  -1.32331
   D155       2.91268  -0.00000  -0.00036  -0.00002  -0.00037   2.91231
   D156      -1.19866   0.00000  -0.00048  -0.00008  -0.00056  -1.19922
   D157       2.92711  -0.00000  -0.00037  -0.00009  -0.00046   2.92665
   D158       0.87955   0.00000  -0.00046  -0.00001  -0.00047   0.87909
   D159       2.97851  -0.00000  -0.00040  -0.00015  -0.00055   2.97796
   D160       0.82110  -0.00001  -0.00028  -0.00016  -0.00045   0.82065
   D161      -1.22646  -0.00000  -0.00038  -0.00008  -0.00046  -1.22691
   D162      -0.84081   0.00001  -0.00002   0.00037   0.00035  -0.84046
   D163       1.13433   0.00000  -0.00001   0.00029   0.00028   1.13460
   D164      -2.92496  -0.00000   0.00006   0.00012   0.00018  -2.92478
   D165      -2.92228   0.00001  -0.00009   0.00084   0.00076  -2.92153
   D166      -0.94715   0.00001  -0.00008   0.00076   0.00068  -0.94646
   D167       1.27675   0.00001  -0.00001   0.00060   0.00058   1.27734
   D168       1.21572   0.00001  -0.00008   0.00056   0.00048   1.21620
   D169      -3.09233   0.00001  -0.00007   0.00048   0.00041  -3.09192
   D170      -0.86843   0.00000  -0.00000   0.00032   0.00031  -0.86812
   D171       1.24171  -0.00002   0.00015   0.00070   0.00085   1.24256
   D172      -0.77491   0.00000   0.00012   0.00055   0.00067  -0.77423
   D173      -2.84201  -0.00001   0.00003   0.00021   0.00024  -2.84178
   D174      -2.99485  -0.00002   0.00012   0.00101   0.00113  -2.99372
   D175       1.27172  -0.00000   0.00009   0.00087   0.00096   1.27267
   D176      -0.79539  -0.00002  -0.00000   0.00052   0.00052  -0.79487
   D177      -0.81393  -0.00003   0.00019   0.00106   0.00125  -0.81268
   D178      -2.83054  -0.00001   0.00016   0.00091   0.00107  -2.82947
   D179       1.38553  -0.00003   0.00007   0.00057   0.00064   1.38617
   D180       1.60599  -0.00001   0.00001  -0.00024  -0.00022   1.60577
   D181      -2.71013  -0.00001   0.00005  -0.00030  -0.00024  -2.71037
   D182      -0.54012  -0.00001   0.00004  -0.00038  -0.00034  -0.54046
   D183      -0.40407  -0.00000   0.00006  -0.00045  -0.00039  -0.40446
   D184       1.56300  -0.00001   0.00010  -0.00051  -0.00041   1.56259
   D185      -2.55018  -0.00001   0.00009  -0.00060  -0.00051  -2.55068
   D186      -2.62749   0.00002  -0.00007  -0.00010  -0.00017  -2.62766
   D187      -0.66043   0.00001  -0.00003  -0.00016  -0.00019  -0.66062
   D188       1.50958   0.00001  -0.00004  -0.00024  -0.00029   1.50929
   D189      -0.38663  -0.00000   0.00009   0.00007   0.00016  -0.38647
   D190       1.68546  -0.00001   0.00004  -0.00004  -0.00001   1.68545
   D191      -2.50866  -0.00001   0.00005  -0.00004   0.00001  -2.50865
   D192      -2.39248   0.00000   0.00007   0.00023   0.00030  -2.39218
   D193      -0.32039  -0.00000   0.00002   0.00011   0.00013  -0.32026
   D194       1.76868  -0.00000   0.00003   0.00011   0.00015   1.76882
   D195       2.00868   0.00001   0.00014   0.00010   0.00024   2.00892
   D196      -2.20242   0.00000   0.00009  -0.00002   0.00007  -2.20235
   D197      -0.11335   0.00000   0.00011  -0.00002   0.00009  -0.11326
   D198       2.98765  -0.00002   0.00006  -0.00038  -0.00032   2.98734
   D199       0.90848  -0.00001   0.00000  -0.00031  -0.00031   0.90817
   D200      -1.24470  -0.00001   0.00003  -0.00012  -0.00009  -1.24479
   D201      -1.30921  -0.00001  -0.00001  -0.00027  -0.00027  -1.30948
   D202       2.89480  -0.00000  -0.00006  -0.00020  -0.00026   2.89454
   D203       0.74162   0.00001  -0.00003  -0.00001  -0.00004   0.74158
   D204       0.62732   0.00000  -0.00005  -0.00004  -0.00009   0.62722
   D205      -1.45186   0.00001  -0.00011   0.00003  -0.00008  -1.45194
   D206       2.67815   0.00002  -0.00008   0.00022   0.00014   2.67829
   D207      -0.96201   0.00000   0.00018   0.00015   0.00033  -0.96168
   D208       1.18752   0.00000   0.00013   0.00026   0.00038   1.18790
   D209      -3.07616   0.00000   0.00016   0.00016   0.00032  -3.07584
   D210       1.09199  -0.00000   0.00015   0.00039   0.00054   1.09253
   D211      -3.04166   0.00000   0.00010   0.00049   0.00059  -3.04107
   D212      -1.02216  -0.00000   0.00013   0.00039   0.00052  -1.02163
   D213      -3.02959   0.00001   0.00020   0.00065   0.00086  -3.02873
   D214      -0.88006   0.00001   0.00015   0.00076   0.00091  -0.87915
   D215       1.13945   0.00001   0.00018   0.00066   0.00084   1.14029
   D216       1.03503  -0.00000  -0.00004  -0.00022  -0.00026   1.03477
   D217      -1.08763   0.00000  -0.00009  -0.00021  -0.00031  -1.08793
   D218       3.14149   0.00000  -0.00006  -0.00034  -0.00041   3.14109
   D219      -1.00978  -0.00000  -0.00004  -0.00032  -0.00036  -1.01014
   D220      -3.13244   0.00000  -0.00008  -0.00031  -0.00040  -3.13284
   D221       1.09668   0.00000  -0.00006  -0.00044  -0.00050   1.09618
   D222      -3.13345  -0.00000  -0.00002  -0.00036  -0.00039  -3.13383
   D223       1.02708   0.00000  -0.00007  -0.00036  -0.00043   1.02665
   D224      -1.02699   0.00000  -0.00004  -0.00048  -0.00053  -1.02751
   D225      -1.12032   0.00001   0.00038  -0.00088  -0.00050  -1.12083
   D226       1.03970  -0.00000   0.00028  -0.00129  -0.00101   1.03869
   D227       3.08401  -0.00001   0.00038  -0.00126  -0.00088   3.08313
   D228       0.91647   0.00001   0.00039  -0.00111  -0.00072   0.91574
   D229       3.07649  -0.00000   0.00029  -0.00152  -0.00123   3.07526
   D230      -1.16238  -0.00001   0.00039  -0.00149  -0.00110  -1.16348
   D231       3.06727   0.00000   0.00034  -0.00112  -0.00078   3.06650
   D232      -1.05589  -0.00001   0.00024  -0.00153  -0.00128  -1.05717
   D233       0.98842  -0.00001   0.00034  -0.00150  -0.00115   0.98727
   D234       2.33753  -0.00000   0.00000  -0.00279  -0.00279   2.33474
   D235      -1.83811  -0.00000   0.00007  -0.00287  -0.00280  -1.84091
   D236       0.22838  -0.00000   0.00006  -0.00271  -0.00265   0.22573
   D237       0.10417   0.00001   0.00000  -0.00104  -0.00104   0.10313
   D238       2.21171   0.00001   0.00006  -0.00111  -0.00105   2.21066
   D239      -2.00499   0.00001   0.00006  -0.00096  -0.00090  -2.00589
   D240      -1.89141   0.00000  -0.00001  -0.00163  -0.00164  -1.89306
   D241       0.21613   0.00000   0.00005  -0.00170  -0.00165   0.21448
   D242       2.28262   0.00000   0.00004  -0.00155  -0.00150   2.28111
   D243      -0.45568   0.00000  -0.00012   0.00008  -0.00004  -0.45571
   D244      -2.52949  -0.00000  -0.00009   0.00006  -0.00003  -2.52952
   D245       1.62352  -0.00000  -0.00012   0.00016   0.00004   1.62356
   D246      -2.59605   0.00001  -0.00014   0.00012  -0.00002  -2.59607
   D247       1.61332   0.00000  -0.00011   0.00010  -0.00001   1.61331
   D248      -0.51685   0.00001  -0.00014   0.00020   0.00006  -0.51679
   D249       1.62418  -0.00000  -0.00017   0.00002  -0.00015   1.62403
   D250      -0.44964  -0.00000  -0.00014  -0.00000  -0.00014  -0.44978
   D251      -2.57981  -0.00000  -0.00018   0.00010  -0.00008  -2.57989
   D252      -1.75838   0.00001  -0.00017   0.00026   0.00009  -1.75829
   D253       0.32959   0.00000  -0.00016   0.00029   0.00014   0.32972
   D254       2.44581   0.00000  -0.00018   0.00022   0.00003   2.44585
   D255       2.55821   0.00001  -0.00013   0.00022   0.00008   2.55829
   D256      -1.63701   0.00000  -0.00012   0.00025   0.00013  -1.63689
   D257       0.47921   0.00000  -0.00015   0.00017   0.00002   0.47924
   D258       0.39563   0.00001  -0.00020   0.00028   0.00008   0.39571
   D259       2.48360  -0.00000  -0.00019   0.00032   0.00012   2.48373
   D260      -1.68336  -0.00000  -0.00022   0.00024   0.00002  -1.68334
         Item               Value     Threshold  Converged?
 Maximum Force            0.000153     0.000450     YES
 RMS     Force            0.000014     0.000300     YES
 Maximum Displacement     0.078652     0.001800     NO 
 RMS     Displacement     0.007097     0.001200     NO 
 Predicted change in Energy=-1.800808D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C25H39NO9
 Framework group  C1[X(C25H39NO9)]
 Deg. of freedom   216
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -0.335403   -2.496889    1.488174
      2          1           0       -0.976510   -3.085457    1.048106
      3          8           0        5.279890   -1.105678   -0.811340
      4          1           0        5.379600   -0.908464    0.137852
      5          8           0        2.178973    0.662543    1.609039
      6          8           0        0.783434    3.386120   -0.188577
      7          8           0       -1.770052   -2.591101   -0.712277
      8          1           0       -0.994141   -2.772105   -1.274826
      9          8           0        0.861996   -2.526588   -1.209936
     10          8           0       -4.644418    0.317764    1.202846
     11          8           0       -3.874547   -0.508709   -1.894539
     12          8           0        4.188908   -0.207203    1.561921
     13          7           0       -0.064066   -0.186331    1.519515
     14          6           0       -2.805795   -1.050667    0.704074
     15          1           0       -3.618249   -1.575252    0.187648
     16          1           0       -2.689581   -1.525451    1.688879
     17          6           0        0.783797    1.005461   -0.419982
     18          6           0       -0.430278   -0.227269    2.930922
     19          1           0       -1.340865   -0.830537    3.036679
     20          1           0       -0.703013    0.804034    3.218604
     21          6           0       -2.810230    0.356809   -1.649332
     22          1           0       -2.677168    1.014710   -2.535386
     23          6           0        3.183638    0.098448    0.954407
     24          6           0        2.958773    2.454321   -0.674105
     25          1           0        3.193498    2.617612    0.390329
     26          1           0        3.325500    3.340811   -1.217396
     27          6           0       -0.244228   -1.359398    0.670187
     28          6           0       -1.562175   -1.286438   -0.167740
     29          6           0       -0.650882    1.045567   -1.021395
     30          1           0       -0.488807    1.448444   -2.033842
     31          6           0        0.781403    0.851026    1.100967
     32          1           0        0.512475    1.784601    1.608820
     33          6           0        3.061214   -0.069498   -0.559424
     34          6           0        1.026225   -1.527829   -0.219334
     35          1           0        1.768652   -1.887480    0.513397
     36          6           0       -1.686724    1.982618   -0.332223
     37          1           0       -1.424390    2.217233    0.707735
     38          1           0       -1.739250    2.944404   -0.862986
     39          6           0        3.637662    1.205250   -1.203974
     40          1           0        4.722452    1.237628   -1.026851
     41          1           0        3.491008    1.122922   -2.296765
     42          6           0       -3.026993    1.236237   -0.414015
     43          1           0       -3.874551    1.923460   -0.556088
     44          6           0        1.565196   -0.239091   -0.899836
     45          1           0        1.456555   -0.361294   -1.989565
     46          6           0       -3.277214    0.391145    0.860133
     47          1           0       -2.739010    0.873319    1.699470
     48          6           0        3.906778   -1.276459   -1.022236
     49          1           0        3.557825   -2.197286   -0.521096
     50          1           0        3.752038   -1.410628   -2.106206
     51          6           0        1.450681    2.345138   -0.858415
     52          1           0        1.258220    2.424970   -1.947373
     53          6           0       -1.432136   -0.259612   -1.309029
     54          1           0       -0.982043   -0.775549   -2.171043
     55          6           0       -3.745692   -1.273092   -3.060214
     56          1           0       -4.702775   -1.793817   -3.219375
     57          1           0       -2.942822   -2.027730   -2.966942
     58          1           0       -3.537814   -0.632617   -3.942233
     59          6           0        1.281015   -3.834490   -0.875831
     60          1           0        1.084618   -4.461855   -1.757897
     61          1           0        0.733481   -4.237207   -0.008128
     62          1           0        2.363012   -3.860684   -0.655287
     63          6           0       -5.137522    1.441111    1.870391
     64          1           0       -6.197199    1.250043    2.101997
     65          1           0       -5.076954    2.363178    1.257106
     66          1           0       -4.591953    1.623623    2.819627
     67          6           0        0.710237    4.601142   -0.877649
     68          1           0        0.184991    4.483742   -1.847349
     69          1           0        1.709306    5.038480   -1.069565
     70          1           0        0.138484    5.300058   -0.248140
     71          6           0        0.639165   -0.761540    3.883203
     72          1           0        0.922424   -1.787886    3.600531
     73          1           0        0.242975   -0.780347    4.913852
     74          1           0        1.542702   -0.132722    3.867299
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.1879255           0.1082196           0.0972774
 Standard basis: def2SVPP (5D, 7F)
 There are   603 symmetry adapted cartesian basis functions of A   symmetry.
 There are   568 symmetry adapted basis functions of A   symmetry.
   568 basis functions,  1031 primitive gaussians,   603 cartesian basis functions
   134 alpha electrons      134 beta electrons
       nuclear repulsion energy      4768.3460408597 Hartrees.
 NAtoms=   74 NActive=   74 NUniq=   74 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Nuclear repulsion after empirical dispersion term =     4768.2491607172 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : C-PCM.
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : On-the-fly selection.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   74.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Chloroform, Eps=   4.711300 Eps(inf)=   2.090627
 ------------------------------------------------------------------------------
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   41616 NPrTT=  166748 LenC2=   38213 LenP2D=  100304.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   568 RedAO= T EigKep=  3.08D-04  NBF=   568
 NBsUse=   568 1.00D-06 EigRej= -1.00D+00 NBFU=   568
 Initial guess from the checkpoint file:  "checkpoint.chk"
 B after Tr=    -0.000000   -0.000000    0.000000
         Rot=    1.000000    0.000190   -0.000071    0.000029 Ang=   0.02 deg.
 ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor= 4639 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor= 4639 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Inv3:  Mode=1 IEnd=    42593472.
 Iteration    1 A*A^-1 deviation from unit magnitude is 7.33D-15 for   3767.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.55D-15 for   3755    301.
 Iteration    1 A^-1*A deviation from unit magnitude is 7.33D-15 for   3767.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.28D-15 for   3750    342.
 Error on total polarization charges =  0.00896
 SCF Done:  E(RwB97XD) =  -1706.07877379     A.U. after    8 cycles
            NFock=  8  Conv=0.77D-08     -V/T= 2.0094
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   41616 NPrTT=  166748 LenC2=   38213 LenP2D=  100304.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8          -0.000017069   -0.000037952   -0.000038491
      2        1          -0.000038370    0.000006836   -0.000001156
      3        8           0.000005631   -0.000011216   -0.000029308
      4        1           0.000006525   -0.000000328    0.000014135
      5        8          -0.000050042    0.000001491   -0.000020369
      6        8          -0.000018492   -0.000049120   -0.000029608
      7        8           0.000054935    0.000019445    0.000002593
      8        1           0.000011499    0.000010198    0.000001688
      9        8          -0.000021123    0.000027049    0.000125436
     10        8           0.000000029   -0.000016372    0.000020664
     11        8          -0.000026651   -0.000013197    0.000000286
     12        8          -0.000009472    0.000044357   -0.000000023
     13        7           0.000024744    0.000010580    0.000002748
     14        6          -0.000019451   -0.000022627   -0.000017190
     15        1           0.000013254    0.000006578   -0.000005193
     16        1           0.000011994   -0.000008672   -0.000012665
     17        6          -0.000004674   -0.000007073   -0.000022369
     18        6          -0.000020791   -0.000014620    0.000012430
     19        1          -0.000002090   -0.000000568    0.000000278
     20        1           0.000003812    0.000015969    0.000008657
     21        6           0.000012259    0.000021491   -0.000019932
     22        1           0.000000312   -0.000010071    0.000004448
     23        6           0.000031923   -0.000045697    0.000077223
     24        6          -0.000021129   -0.000002151   -0.000016269
     25        1          -0.000001142   -0.000008902    0.000011140
     26        1           0.000006130   -0.000002240    0.000006298
     27        6          -0.000003886    0.000000735    0.000021909
     28        6          -0.000000395   -0.000019283    0.000005482
     29        6           0.000004874    0.000037770    0.000032907
     30        1           0.000013902   -0.000010388   -0.000001850
     31        6          -0.000027270   -0.000000454    0.000009661
     32        1           0.000014316    0.000022425   -0.000010507
     33        6          -0.000013283    0.000010388   -0.000016916
     34        6           0.000088271   -0.000008357   -0.000067790
     35        1          -0.000034076   -0.000009806    0.000012883
     36        6           0.000003534   -0.000040529   -0.000035137
     37        1          -0.000002713    0.000010699    0.000009728
     38        1          -0.000003461    0.000010994    0.000004953
     39        6          -0.000003800    0.000009099    0.000019093
     40        1          -0.000001078    0.000000143   -0.000001918
     41        1           0.000003351   -0.000004755   -0.000002669
     42        6          -0.000008742    0.000007341    0.000014119
     43        1           0.000004172    0.000001913    0.000011081
     44        6           0.000010750    0.000020519    0.000013999
     45        1           0.000008209   -0.000000749    0.000005687
     46        6           0.000024654   -0.000003398   -0.000029532
     47        1           0.000001011    0.000001439    0.000027464
     48        6          -0.000011879   -0.000012815    0.000000746
     49        1          -0.000010235    0.000025179   -0.000015673
     50        1           0.000000149   -0.000005819   -0.000009603
     51        6           0.000019445    0.000049057    0.000023585
     52        1           0.000010919   -0.000013774   -0.000005751
     53        6          -0.000007366   -0.000003147   -0.000004958
     54        1          -0.000004326   -0.000004916   -0.000008754
     55        6           0.000025004    0.000030052    0.000039307
     56        1          -0.000006202   -0.000005608   -0.000007024
     57        1          -0.000008784   -0.000007528   -0.000003934
     58        1          -0.000003661   -0.000002582   -0.000000295
     59        6          -0.000016364   -0.000044407   -0.000061726
     60        1          -0.000036385    0.000022916   -0.000017856
     61        1           0.000040120    0.000011539   -0.000002664
     62        1          -0.000002710   -0.000020523    0.000008152
     63        6          -0.000010762    0.000010107   -0.000032965
     64        1           0.000004011   -0.000000057    0.000009293
     65        1          -0.000001613   -0.000000049    0.000001310
     66        1          -0.000000406    0.000000492    0.000003238
     67        6          -0.000008571    0.000033371    0.000009834
     68        1          -0.000002281   -0.000000028   -0.000001040
     69        1          -0.000005723   -0.000001742    0.000003301
     70        1           0.000007828   -0.000006278    0.000003585
     71        6           0.000019717   -0.000008231   -0.000008913
     72        1          -0.000001112    0.000000914   -0.000014530
     73        1          -0.000000575    0.000001208    0.000002150
     74        1           0.000000872    0.000003734   -0.000006911
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000125436 RMS     0.000021456

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000083175 RMS     0.000012831
 Search for a local minimum.
 Step number  39 out of a maximum of  444
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    9   10   11   12   13
                                                     14   15   16   17   18
                                                     19   20   21   22   23
                                                     24   25   26   27   28
                                                     29   30   31   32   33
                                                     34   35   36   37   38
                                                     39
 DE= -4.58D-07 DEPred=-1.80D-06 R= 2.54D-01
 Trust test= 2.54D-01 RLast= 7.32D-02 DXMaxT set to 8.41D-02
 ITU=  0  1 -1  1 -1 -1  0 -1  1 -1  0  1 -1  0  0  1  0  0 -1  0
 ITU=  0  0  0  1  1  1  1  0  1  0  1  1  0  1  1  0  0  1  0
     Eigenvalues ---    0.00003   0.00055   0.00317   0.00427   0.00517
     Eigenvalues ---    0.00569   0.00633   0.00670   0.00689   0.00885
     Eigenvalues ---    0.00970   0.01036   0.01145   0.01257   0.01293
     Eigenvalues ---    0.01382   0.01412   0.01429   0.01455   0.01509
     Eigenvalues ---    0.01542   0.01684   0.01803   0.02152   0.02369
     Eigenvalues ---    0.02396   0.02457   0.02703   0.03012   0.03156
     Eigenvalues ---    0.03300   0.03348   0.03764   0.03823   0.03928
     Eigenvalues ---    0.04079   0.04156   0.04225   0.04228   0.04387
     Eigenvalues ---    0.04486   0.04605   0.04680   0.04775   0.04803
     Eigenvalues ---    0.04841   0.04975   0.04998   0.05134   0.05253
     Eigenvalues ---    0.05328   0.05374   0.05402   0.05415   0.05522
     Eigenvalues ---    0.05595   0.05609   0.05669   0.05772   0.05787
     Eigenvalues ---    0.05855   0.05916   0.06222   0.06448   0.06623
     Eigenvalues ---    0.06928   0.07025   0.07105   0.07168   0.07328
     Eigenvalues ---    0.07456   0.07593   0.07841   0.07906   0.08012
     Eigenvalues ---    0.08143   0.08285   0.08356   0.08918   0.08972
     Eigenvalues ---    0.09132   0.09727   0.09856   0.09932   0.09995
     Eigenvalues ---    0.10046   0.10072   0.10158   0.10355   0.10430
     Eigenvalues ---    0.10490   0.10497   0.10574   0.10764   0.10935
     Eigenvalues ---    0.11324   0.11656   0.11784   0.12294   0.12573
     Eigenvalues ---    0.13062   0.13257   0.13919   0.14286   0.14722
     Eigenvalues ---    0.15025   0.15057   0.15810   0.15856   0.15897
     Eigenvalues ---    0.15982   0.15998   0.16000   0.16001   0.16003
     Eigenvalues ---    0.16010   0.16019   0.16088   0.16152   0.16288
     Eigenvalues ---    0.16367   0.16483   0.16821   0.17421   0.18153
     Eigenvalues ---    0.18353   0.18647   0.19306   0.19978   0.21463
     Eigenvalues ---    0.22168   0.23165   0.23226   0.23941   0.24167
     Eigenvalues ---    0.24631   0.24827   0.25050   0.25289   0.25697
     Eigenvalues ---    0.25815   0.25906   0.26058   0.26295   0.26345
     Eigenvalues ---    0.26629   0.27437   0.27534   0.27933   0.28137
     Eigenvalues ---    0.28326   0.28774   0.28834   0.29421   0.29775
     Eigenvalues ---    0.29996   0.30812   0.30927   0.32105   0.33715
     Eigenvalues ---    0.34937   0.35798   0.36478   0.38352   0.39493
     Eigenvalues ---    0.39924   0.40504   0.40942   0.41716   0.41766
     Eigenvalues ---    0.42216   0.42558   0.42699   0.43092   0.44268
     Eigenvalues ---    0.46056   0.51045   0.51245   0.51321   0.51357
     Eigenvalues ---    0.51382   0.51391   0.51402   0.51437   0.51670
     Eigenvalues ---    0.53043   0.53241   0.53345   0.53357   0.53369
     Eigenvalues ---    0.53387   0.53413   0.53427   0.53432   0.53561
     Eigenvalues ---    0.53700   0.54114   0.54299   0.54716   0.55022
     Eigenvalues ---    0.55417   0.55433   0.55442   0.55459   0.55477
     Eigenvalues ---    0.55500   0.55502   0.55573   0.55613   0.55653
     Eigenvalues ---    0.55757   0.55928   0.66055   0.96714   1.00571
     Eigenvalues ---    1.00979
 Eigenvalue     1 is   3.50D-05 Eigenvector:
                          D26       D14       D13       D12       D25
   1                    0.30110   0.28667   0.28496   0.27697   0.27325
                          D24       D16       D17       D15       D21
   1                    0.25758   0.24360   0.24164   0.23119   0.14133
 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:    39   38   37   36   35   34   33   32   31   30
 RFO step:  Lambda=-1.66362476D-06.
 DIIS inversion failure, remove point  10.
 DIIS inversion failure, remove point   9.
 DIIS inversion failure, remove point   8.
 DIIS inversion failure, remove point   7.
 DIIS inversion failure, remove point   6.
 RFO-DIIS uses    5 points instead of   10
 DidBck=T Rises=F RFO-DIIS coefs:    0.51613    0.17359    0.06786    0.24221    0.00022
                  RFO-DIIS coefs:    0.00000    0.00000    0.00000    0.00000    0.00000
 Iteration  1 RMS(Cart)=  0.00411109 RMS(Int)=  0.00004960
 Iteration  2 RMS(Cart)=  0.00005151 RMS(Int)=  0.00000002
 Iteration  3 RMS(Cart)=  0.00000001 RMS(Int)=  0.00000002
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.84294  -0.00001  -0.00007  -0.00007  -0.00014   1.84279
    R2        2.65323   0.00001  -0.00011   0.00013   0.00002   2.65325
    R3        1.84168   0.00001   0.00002  -0.00006  -0.00005   1.84164
    R4        2.64499  -0.00001  -0.00006   0.00005  -0.00000   2.64499
    R5        2.50422  -0.00003   0.00007  -0.00005   0.00001   2.50424
    R6        2.83261   0.00003   0.00006  -0.00003   0.00002   2.83264
    R7        2.65743  -0.00004   0.00004  -0.00016  -0.00012   2.65731
    R8        2.64322  -0.00001   0.00005  -0.00013  -0.00009   2.64314
    R9        1.84310  -0.00002  -0.00009  -0.00006  -0.00015   1.84295
   R10        2.70031  -0.00002  -0.00004   0.00008   0.00004   2.70035
   R11        2.67634  -0.00005  -0.00026  -0.00022  -0.00048   2.67586
   R12        2.67101   0.00004  -0.00015  -0.00006  -0.00021   2.67080
   R13        2.66718  -0.00001   0.00000  -0.00008  -0.00007   2.66711
   R14        2.63932  -0.00002   0.00004  -0.00016  -0.00012   2.63920
   R15        2.63345  -0.00002   0.00001  -0.00009  -0.00008   2.63337
   R16        2.64540  -0.00003   0.00004  -0.00016  -0.00012   2.64528
   R17        2.29356   0.00001  -0.00004   0.00006   0.00002   2.29358
   R18        2.75658  -0.00000   0.00002  -0.00005  -0.00003   2.75654
   R19        2.75790   0.00002   0.00012  -0.00007   0.00005   2.75795
   R20        2.64974  -0.00000   0.00006   0.00005   0.00011   2.64985
   R21        2.07179   0.00001   0.00003  -0.00002   0.00001   2.07180
   R22        2.07764  -0.00002   0.00000  -0.00002  -0.00001   2.07763
   R23        2.90443  -0.00001  -0.00006   0.00002  -0.00004   2.90439
   R24        2.88170   0.00001   0.00004  -0.00002   0.00002   2.88172
   R25        2.94070   0.00001   0.00004  -0.00005  -0.00002   2.94068
   R26        2.88896   0.00001   0.00001   0.00002   0.00003   2.88899
   R27        2.92129  -0.00001  -0.00011  -0.00002  -0.00013   2.92117
   R28        2.94682   0.00001  -0.00004  -0.00001  -0.00005   2.94677
   R29        2.07378  -0.00000   0.00002  -0.00001   0.00001   2.07379
   R30        2.08790   0.00001   0.00003  -0.00001   0.00002   2.08792
   R31        2.88825  -0.00003   0.00001  -0.00012  -0.00011   2.88814
   R32        2.10060   0.00001   0.00001   0.00002   0.00003   2.10063
   R33        2.89467  -0.00001   0.00000   0.00004   0.00005   2.89471
   R34        2.92445  -0.00002   0.00005  -0.00005  -0.00000   2.92445
   R35        2.88756   0.00004   0.00007   0.00005   0.00012   2.88768
   R36        2.08280   0.00000   0.00001  -0.00000   0.00001   2.08281
   R37        2.08343   0.00001   0.00003  -0.00001   0.00002   2.08345
   R38        2.86705  -0.00001   0.00003  -0.00007  -0.00003   2.86702
   R39        2.87849   0.00002   0.00004   0.00000   0.00005   2.87854
   R40        2.95452   0.00005  -0.00019   0.00018  -0.00001   2.95451
   R41        2.94801  -0.00001  -0.00031   0.00009  -0.00021   2.94780
   R42        2.91154  -0.00002   0.00001  -0.00002  -0.00001   2.91153
   R43        2.08181   0.00001   0.00002   0.00001   0.00004   2.08185
   R44        2.94336  -0.00000   0.00005  -0.00024  -0.00019   2.94317
   R45        2.92547   0.00000   0.00005  -0.00013  -0.00008   2.92539
   R46        2.07164   0.00000   0.00002   0.00000   0.00002   2.07166
   R47        2.91086   0.00000  -0.00004   0.00002  -0.00002   2.91085
   R48        2.91699   0.00002  -0.00002   0.00001  -0.00001   2.91698
   R49        2.91896   0.00003   0.00002   0.00005   0.00007   2.91903
   R50        2.08508   0.00003   0.00010   0.00005   0.00015   2.08523
   R51        2.93633  -0.00002  -0.00006  -0.00024  -0.00030   2.93603
   R52        2.07472   0.00001   0.00002   0.00001   0.00004   2.07476
   R53        2.07827  -0.00001   0.00001  -0.00003  -0.00002   2.07825
   R54        2.90311  -0.00000   0.00005  -0.00006  -0.00001   2.90310
   R55        2.07800  -0.00000   0.00002  -0.00001   0.00001   2.07801
   R56        2.08939   0.00001   0.00002  -0.00000   0.00002   2.08941
   R57        2.07940   0.00001   0.00001   0.00000   0.00001   2.07941
   R58        2.92770  -0.00002   0.00005  -0.00010  -0.00005   2.92765
   R59        2.08234  -0.00000   0.00000   0.00002   0.00002   2.08236
   R60        2.09295   0.00003   0.00003   0.00002   0.00005   2.09300
   R61        2.08798   0.00003   0.00006   0.00002   0.00007   2.08806
   R62        2.08465   0.00001   0.00000   0.00002   0.00003   2.08467
   R63        2.09516   0.00002   0.00001   0.00002   0.00003   2.09519
   R64        2.08028   0.00001   0.00003   0.00003   0.00006   2.08034
   R65        2.08084  -0.00000   0.00002  -0.00003  -0.00001   2.08083
   R66        2.08965   0.00001   0.00003  -0.00002   0.00001   2.08966
   R67        2.09698  -0.00000   0.00002  -0.00001   0.00001   2.09699
   R68        2.07887   0.00001   0.00004  -0.00000   0.00004   2.07890
   R69        2.08289   0.00002   0.00020   0.00001   0.00021   2.08310
   R70        2.08731   0.00001   0.00006  -0.00008  -0.00002   2.08729
   R71        2.08133   0.00000   0.00002  -0.00002  -0.00000   2.08133
   R72        2.09580   0.00000   0.00003  -0.00002   0.00001   2.09581
   R73        2.09752   0.00000   0.00002  -0.00001   0.00001   2.09753
   R74        2.09580   0.00000   0.00004  -0.00003   0.00001   2.09581
   R75        2.09260   0.00001   0.00002   0.00000   0.00002   2.09262
   R76        2.08013   0.00000   0.00002  -0.00001   0.00000   2.08013
   R77        2.08173   0.00001   0.00002  -0.00002   0.00001   2.08173
   R78        2.08689   0.00000   0.00002  -0.00001   0.00000   2.08690
   R79        2.08045  -0.00001   0.00001  -0.00002  -0.00001   2.08045
    A1        1.84288   0.00005   0.00015   0.00016   0.00032   1.84319
    A2        1.84607  -0.00000  -0.00009   0.00027   0.00019   1.84626
    A3        2.20551   0.00001   0.00002   0.00013   0.00016   2.20566
    A4        2.01883   0.00000  -0.00011   0.00007  -0.00003   2.01880
    A5        1.84783   0.00000   0.00015   0.00035   0.00050   1.84834
    A6        2.04075   0.00004   0.00083  -0.00016   0.00066   2.04141
    A7        2.00010   0.00001  -0.00004   0.00013   0.00009   2.00019
    A8        1.99912  -0.00000  -0.00001   0.00007   0.00006   1.99918
    A9        2.10544   0.00001   0.00000  -0.00004  -0.00004   2.10540
   A10        2.04987  -0.00000  -0.00006   0.00008   0.00002   2.04988
   A11        2.08907  -0.00000  -0.00003  -0.00010  -0.00014   2.08893
   A12        1.86882  -0.00000   0.00001  -0.00007  -0.00006   1.86876
   A13        1.83281   0.00001   0.00022  -0.00023  -0.00001   1.83280
   A14        1.84577  -0.00001   0.00005  -0.00021  -0.00016   1.84561
   A15        1.93512   0.00000  -0.00009   0.00016   0.00007   1.93519
   A16        1.92763   0.00000  -0.00004   0.00014   0.00010   1.92773
   A17        2.04118  -0.00000  -0.00012   0.00015   0.00003   2.04121
   A18        1.96672  -0.00000   0.00003  -0.00009  -0.00006   1.96666
   A19        1.94636   0.00001  -0.00011   0.00015   0.00004   1.94640
   A20        1.83742  -0.00000   0.00012  -0.00002   0.00010   1.83752
   A21        1.80111  -0.00001  -0.00004  -0.00006  -0.00010   1.80101
   A22        1.94677   0.00001   0.00007   0.00013   0.00020   1.94697
   A23        1.96948  -0.00001  -0.00007  -0.00012  -0.00019   1.96929
   A24        1.89335   0.00001  -0.00005   0.00003  -0.00003   1.89332
   A25        1.86263   0.00002   0.00006   0.00008   0.00014   1.86277
   A26        2.02305  -0.00002   0.00002  -0.00004  -0.00002   2.02303
   A27        1.85793  -0.00000  -0.00000  -0.00008  -0.00008   1.85785
   A28        1.90540  -0.00000   0.00001  -0.00005  -0.00004   1.90536
   A29        1.91429   0.00000  -0.00003   0.00006   0.00003   1.91432
   A30        1.89522   0.00002  -0.00000   0.00009   0.00009   1.89530
   A31        1.97186  -0.00000   0.00001  -0.00007  -0.00005   1.97181
   A32        2.06169  -0.00002   0.00004  -0.00010  -0.00006   2.06163
   A33        1.89650  -0.00000  -0.00002   0.00008   0.00007   1.89656
   A34        1.88014  -0.00001  -0.00002   0.00004   0.00002   1.88016
   A35        1.74910   0.00001  -0.00002  -0.00004  -0.00006   1.74904
   A36        2.08045  -0.00003  -0.00005  -0.00001  -0.00006   2.08039
   A37        2.06627  -0.00001  -0.00002   0.00004   0.00002   2.06629
   A38        2.13480   0.00004   0.00006   0.00000   0.00007   2.13487
   A39        1.86078  -0.00000  -0.00000  -0.00014  -0.00014   1.86065
   A40        1.94332   0.00000   0.00002   0.00007   0.00009   1.94341
   A41        1.91593   0.00000  -0.00002   0.00013   0.00012   1.91605
   A42        1.91881   0.00000   0.00002   0.00004   0.00005   1.91887
   A43        1.90428  -0.00000  -0.00003  -0.00013  -0.00016   1.90411
   A44        1.91958  -0.00000   0.00001   0.00002   0.00003   1.91960
   A45        1.89670   0.00001   0.00003   0.00009   0.00012   1.89682
   A46        1.87057   0.00003   0.00028   0.00005   0.00033   1.87090
   A47        1.87299  -0.00004  -0.00024  -0.00012  -0.00036   1.87263
   A48        1.95892  -0.00002   0.00005  -0.00007  -0.00002   1.95890
   A49        1.89450  -0.00000  -0.00012  -0.00012  -0.00025   1.89426
   A50        1.96702   0.00002  -0.00000   0.00017   0.00017   1.96719
   A51        1.81163  -0.00003  -0.00001  -0.00011  -0.00013   1.81150
   A52        1.85903   0.00003   0.00003   0.00008   0.00011   1.85914
   A53        1.91611  -0.00000  -0.00013   0.00003  -0.00010   1.91601
   A54        1.96626   0.00001   0.00011  -0.00010   0.00000   1.96626
   A55        1.96734   0.00000  -0.00004   0.00006   0.00002   1.96736
   A56        1.93580  -0.00001   0.00004   0.00004   0.00008   1.93588
   A57        1.80182   0.00000   0.00002   0.00006   0.00008   1.80190
   A58        2.04612   0.00000   0.00021  -0.00006   0.00015   2.04627
   A59        2.11220   0.00000  -0.00013   0.00001  -0.00012   2.11209
   A60        1.85925  -0.00001  -0.00009   0.00001  -0.00008   1.85917
   A61        1.78423  -0.00000   0.00000  -0.00012  -0.00011   1.78411
   A62        1.82741  -0.00000  -0.00004   0.00007   0.00004   1.82745
   A63        1.94763  -0.00000   0.00011   0.00010   0.00022   1.94785
   A64        1.92672   0.00000  -0.00002  -0.00002  -0.00004   1.92668
   A65        1.75054   0.00000   0.00025  -0.00015   0.00010   1.75064
   A66        1.95266  -0.00000  -0.00011  -0.00000  -0.00011   1.95255
   A67        1.92179  -0.00001  -0.00014  -0.00013  -0.00027   1.92152
   A68        1.95546   0.00001  -0.00006   0.00020   0.00014   1.95559
   A69        1.86880   0.00000  -0.00003  -0.00007  -0.00010   1.86870
   A70        1.88410   0.00000  -0.00014   0.00001  -0.00013   1.88397
   A71        1.91650   0.00001   0.00025  -0.00003   0.00022   1.91673
   A72        1.94050  -0.00001   0.00012  -0.00002   0.00010   1.94059
   A73        1.89274   0.00000   0.00003   0.00010   0.00013   1.89287
   A74        1.95910  -0.00001  -0.00021   0.00000  -0.00021   1.95889
   A75        1.96117   0.00003   0.00088   0.00016   0.00105   1.96221
   A76        1.88878  -0.00001  -0.00032   0.00004  -0.00027   1.88850
   A77        1.89525  -0.00002  -0.00030  -0.00011  -0.00042   1.89483
   A78        1.77676   0.00001  -0.00024  -0.00015  -0.00039   1.77637
   A79        2.02935   0.00000   0.00005   0.00005   0.00010   2.02945
   A80        1.90475  -0.00001  -0.00013   0.00001  -0.00012   1.90463
   A81        1.97010  -0.00000   0.00006  -0.00005   0.00000   1.97010
   A82        1.92235   0.00000   0.00005   0.00003   0.00008   1.92243
   A83        1.83833   0.00000   0.00002  -0.00003  -0.00001   1.83832
   A84        1.85633  -0.00000   0.00003  -0.00007  -0.00004   1.85629
   A85        1.94197  -0.00001  -0.00009   0.00006  -0.00003   1.94194
   A86        1.93641  -0.00000  -0.00007   0.00007   0.00000   1.93641
   A87        1.94736   0.00001  -0.00003  -0.00007  -0.00010   1.94726
   A88        1.94006   0.00000  -0.00004   0.00016   0.00012   1.94019
   A89        1.92531  -0.00001  -0.00001  -0.00002  -0.00003   1.92528
   A90        1.90302   0.00000   0.00001   0.00001   0.00002   1.90304
   A91        1.87791  -0.00000   0.00005  -0.00002   0.00003   1.87794
   A92        1.86737   0.00000   0.00003  -0.00007  -0.00004   1.86732
   A93        1.77053  -0.00001  -0.00005   0.00016   0.00011   1.77065
   A94        1.94274   0.00001   0.00001   0.00007   0.00008   1.94282
   A95        1.95296  -0.00001  -0.00003  -0.00011  -0.00014   1.95282
   A96        1.95566   0.00000  -0.00003  -0.00000  -0.00003   1.95562
   A97        1.94135   0.00001   0.00007   0.00003   0.00011   1.94146
   A98        1.89912  -0.00001   0.00002  -0.00013  -0.00011   1.89901
   A99        1.91026   0.00001   0.00013   0.00007   0.00020   1.91046
   A100       1.93526   0.00001   0.00004  -0.00003   0.00001   1.93527
   A101       1.92455  -0.00000  -0.00003   0.00005   0.00002   1.92457
   A102       1.90786  -0.00001  -0.00032  -0.00008  -0.00040   1.90745
   A103       1.90268  -0.00000   0.00005  -0.00000   0.00004   1.90273
   A104       1.88276  -0.00001   0.00012   0.00000   0.00013   1.88288
   A105       1.84954  -0.00000   0.00003  -0.00012  -0.00009   1.84945
   A106       1.96547   0.00000  -0.00004   0.00004  -0.00000   1.96547
   A107       1.88530  -0.00000   0.00001   0.00001   0.00002   1.88532
   A108       1.96238  -0.00000  -0.00004   0.00005   0.00002   1.96239
   A109       1.91660   0.00001   0.00004   0.00005   0.00009   1.91669
   A110       1.88315  -0.00000   0.00000  -0.00003  -0.00003   1.88312
   A111       1.97854   0.00000  -0.00005  -0.00002  -0.00007   1.97847
   A112       1.92109   0.00001   0.00016  -0.00003   0.00012   1.92121
   A113       1.87602  -0.00001  -0.00016   0.00023   0.00008   1.87610
   A114       1.92029  -0.00000   0.00015   0.00001   0.00016   1.92045
   A115       1.88879   0.00001  -0.00002  -0.00009  -0.00011   1.88868
   A116       1.87550  -0.00000  -0.00009  -0.00009  -0.00019   1.87531
   A117       1.87456   0.00002   0.00009   0.00012   0.00021   1.87477
   A118       1.93807  -0.00001  -0.00009   0.00001  -0.00008   1.93800
   A119       1.90940  -0.00001  -0.00001  -0.00003  -0.00005   1.90936
   A120       2.03864   0.00000  -0.00002   0.00011   0.00008   2.03873
   A121       1.83772  -0.00000   0.00005  -0.00013  -0.00008   1.83765
   A122       1.86037   0.00000  -0.00001  -0.00009  -0.00011   1.86027
   A123       1.93178  -0.00001   0.00001  -0.00002  -0.00001   1.93177
   A124       1.72585  -0.00000  -0.00002   0.00004   0.00002   1.72587
   A125       1.95906   0.00000  -0.00012   0.00025   0.00013   1.95919
   A126       2.05652   0.00001   0.00005  -0.00013  -0.00008   2.05644
   A127       1.87780  -0.00001   0.00010  -0.00017  -0.00007   1.87772
   A128       1.91165   0.00000  -0.00005   0.00008   0.00003   1.91168
   A129       1.87399   0.00002   0.00001   0.00013   0.00014   1.87413
   A130       1.94898   0.00000  -0.00002   0.00004   0.00003   1.94900
   A131       1.94330   0.00000   0.00002  -0.00001   0.00001   1.94331
   A132       1.89710  -0.00001   0.00002  -0.00010  -0.00008   1.89701
   A133       1.89745  -0.00000  -0.00001  -0.00001  -0.00001   1.89744
   A134       1.90172  -0.00001  -0.00002  -0.00006  -0.00008   1.90164
   A135       1.86006   0.00008   0.00023   0.00015   0.00038   1.86044
   A136       1.95725  -0.00006   0.00038  -0.00017   0.00021   1.95746
   A137       1.93857  -0.00002   0.00014  -0.00021  -0.00007   1.93850
   A138       1.91151  -0.00002  -0.00058   0.00018  -0.00040   1.91111
   A139       1.89806  -0.00001   0.00020   0.00017   0.00037   1.89843
   A140       1.89733   0.00003  -0.00038  -0.00008  -0.00047   1.89686
   A141       1.87618   0.00002   0.00000   0.00014   0.00014   1.87633
   A142       1.96613  -0.00001  -0.00002   0.00000  -0.00001   1.96612
   A143       1.94708   0.00000   0.00000   0.00001   0.00001   1.94709
   A144       1.88921  -0.00000   0.00001  -0.00005  -0.00005   1.88916
   A145       1.89821  -0.00000  -0.00000  -0.00002  -0.00003   1.89818
   A146       1.88532  -0.00000   0.00001  -0.00008  -0.00007   1.88525
   A147       1.94290  -0.00001  -0.00002   0.00000  -0.00001   1.94288
   A148       1.96193  -0.00001  -0.00003  -0.00003  -0.00006   1.96187
   A149       1.87234   0.00002   0.00003   0.00017   0.00020   1.87254
   A150       1.89395  -0.00000  -0.00000  -0.00007  -0.00007   1.89388
   A151       1.89784  -0.00000   0.00002  -0.00006  -0.00004   1.89780
   A152       1.89333  -0.00000   0.00001  -0.00002  -0.00001   1.89332
   A153       1.92381  -0.00001  -0.00003   0.00004   0.00001   1.92382
   A154       1.91390   0.00000   0.00002  -0.00000   0.00001   1.91391
   A155       1.94507   0.00000  -0.00003   0.00004   0.00002   1.94509
   A156       1.89216   0.00000   0.00003  -0.00003  -0.00000   1.89216
   A157       1.89380   0.00000   0.00001  -0.00003  -0.00001   1.89378
   A158       1.89404  -0.00000  -0.00000  -0.00002  -0.00003   1.89401
    D1        2.52186   0.00002   0.00037  -0.00033   0.00004   2.52190
    D2        0.40118   0.00002   0.00013  -0.00032  -0.00019   0.40099
    D3       -1.71586   0.00000   0.00011  -0.00049  -0.00038  -1.71623
    D4        0.96684  -0.00001  -0.00031  -0.00050  -0.00081   0.96603
    D5       -1.19224  -0.00001  -0.00059  -0.00047  -0.00105  -1.19330
    D6        3.05338  -0.00001  -0.00047  -0.00047  -0.00094   3.05244
    D7       -2.91094   0.00002   0.00001  -0.00010  -0.00009  -2.91103
    D8        0.29115  -0.00002   0.00016  -0.00076  -0.00060   0.29055
    D9        1.66640   0.00000  -0.00011   0.00048   0.00037   1.66677
   D10       -0.51663   0.00000  -0.00004   0.00043   0.00039  -0.51624
   D11       -2.58175  -0.00001  -0.00009   0.00029   0.00020  -2.58155
   D12       -2.59075  -0.00000   0.00100  -0.00006   0.00095  -2.58980
   D13        1.44398  -0.00001   0.00103  -0.00029   0.00074   1.44471
   D14       -0.60466   0.00000   0.00111  -0.00016   0.00094  -0.60372
   D15        1.03642  -0.00001   0.00203  -0.00127   0.00075   1.03717
   D16       -1.09260   0.00000   0.00206  -0.00117   0.00089  -1.09171
   D17        3.11076  -0.00000   0.00205  -0.00123   0.00082   3.11157
   D18        3.14059  -0.00001  -0.00100  -0.00080  -0.00180   3.13879
   D19       -1.06364   0.00001  -0.00087  -0.00094  -0.00181  -1.06545
   D20        1.03343   0.00000  -0.00088  -0.00083  -0.00170   1.03173
   D21       -1.61232  -0.00000   0.00416   0.00095   0.00511  -1.60722
   D22        0.33561   0.00002   0.00414   0.00088   0.00502   0.34063
   D23        2.40112  -0.00001   0.00364   0.00085   0.00449   2.40561
   D24       -3.13488   0.00000   0.02218  -0.00007   0.02212  -3.11276
   D25        1.05678   0.00000   0.02252  -0.00028   0.02224   1.07902
   D26       -1.07015   0.00002   0.02265   0.00010   0.02275  -1.04740
   D27        2.73820   0.00000   0.00003  -0.00009  -0.00006   2.73814
   D28       -1.39273  -0.00000  -0.00001  -0.00008  -0.00010  -1.39283
   D29        0.68507  -0.00000  -0.00003  -0.00009  -0.00013   0.68494
   D30       -3.11699  -0.00000   0.00002  -0.00007  -0.00005  -3.11704
   D31        1.08648  -0.00000   0.00002  -0.00009  -0.00007   1.08640
   D32       -1.03740   0.00000   0.00002  -0.00000   0.00002  -1.03739
   D33        0.97480   0.00000   0.00034  -0.00030   0.00004   0.97485
   D34        3.07996   0.00001   0.00033  -0.00017   0.00015   3.08011
   D35       -1.17114   0.00001   0.00034  -0.00035  -0.00001  -1.17115
   D36       -2.99578  -0.00001   0.00070  -0.00107  -0.00037  -2.99615
   D37        1.20946  -0.00001   0.00068  -0.00105  -0.00037   1.20909
   D38       -0.92066   0.00000   0.00070  -0.00099  -0.00029  -0.92095
   D39       -0.64987  -0.00000   0.00008  -0.00039  -0.00030  -0.65017
   D40       -2.64552  -0.00001   0.00008  -0.00035  -0.00027  -2.64579
   D41        1.50010  -0.00001   0.00006  -0.00046  -0.00039   1.49971
   D42        2.78827   0.00000   0.00044  -0.00012   0.00031   2.78859
   D43        0.79262  -0.00000   0.00044  -0.00009   0.00035   0.79297
   D44       -1.34494  -0.00000   0.00042  -0.00020   0.00023  -1.34472
   D45       -0.34948  -0.00003  -0.00025   0.00011  -0.00015  -0.34963
   D46        1.71621   0.00000   0.00014   0.00018   0.00032   1.71653
   D47       -2.38116   0.00001   0.00008   0.00026   0.00034  -2.38082
   D48        2.48897  -0.00004  -0.00062  -0.00013  -0.00075   2.48821
   D49       -1.72853  -0.00001  -0.00023  -0.00006  -0.00028  -1.72881
   D50        0.45728  -0.00000  -0.00029   0.00002  -0.00026   0.45702
   D51        1.24124  -0.00001   0.00018  -0.00014   0.00004   1.24128
   D52       -2.87342  -0.00001   0.00016  -0.00010   0.00006  -2.87336
   D53       -0.68676  -0.00001  -0.00010   0.00006  -0.00004  -0.68681
   D54       -1.60670   0.00000   0.00053   0.00011   0.00063  -1.60607
   D55        0.56182  -0.00000   0.00051   0.00015   0.00066   0.56248
   D56        2.74848   0.00000   0.00025   0.00030   0.00055   2.74904
   D57       -0.57734   0.00001  -0.00015   0.00013  -0.00002  -0.57736
   D58       -2.58126  -0.00001  -0.00022   0.00015  -0.00007  -2.58134
   D59        1.49492  -0.00001  -0.00033   0.00013  -0.00021   1.49471
   D60        1.43533   0.00001  -0.00005  -0.00001  -0.00006   1.43526
   D61       -0.56859  -0.00001  -0.00013   0.00001  -0.00012  -0.56871
   D62       -2.77560  -0.00001  -0.00024  -0.00001  -0.00025  -2.77585
   D63       -2.61683   0.00001  -0.00030   0.00047   0.00017  -2.61666
   D64        1.66243  -0.00001  -0.00038   0.00050   0.00012   1.66254
   D65       -0.54457  -0.00001  -0.00049   0.00048  -0.00002  -0.54459
   D66        0.70775  -0.00000   0.00019  -0.00048  -0.00029   0.70746
   D67       -1.44645  -0.00000   0.00024  -0.00048  -0.00024  -1.44669
   D68        2.73986  -0.00000   0.00024  -0.00051  -0.00027   2.73959
   D69       -1.30840   0.00000   0.00017  -0.00035  -0.00019  -1.30859
   D70        2.82058   0.00001   0.00022  -0.00035  -0.00013   2.82045
   D71        0.72371   0.00000   0.00021  -0.00038  -0.00017   0.72354
   D72        2.74014   0.00000   0.00044  -0.00084  -0.00040   2.73974
   D73        0.58594   0.00000   0.00049  -0.00084  -0.00035   0.58559
   D74       -1.51094   0.00000   0.00048  -0.00087  -0.00038  -1.51132
   D75        2.86177   0.00000  -0.00012  -0.00016  -0.00028   2.86149
   D76        0.82450   0.00000  -0.00012  -0.00019  -0.00031   0.82419
   D77       -1.44417   0.00000  -0.00016  -0.00026  -0.00042  -1.44459
   D78       -1.40528  -0.00000  -0.00022  -0.00019  -0.00042  -1.40570
   D79        2.84064  -0.00000  -0.00023  -0.00022  -0.00045   2.84019
   D80        0.57197  -0.00000  -0.00027  -0.00029  -0.00056   0.57141
   D81        0.73626  -0.00001  -0.00030  -0.00026  -0.00056   0.73570
   D82       -1.30100  -0.00000  -0.00030  -0.00029  -0.00059  -1.30160
   D83        2.71351  -0.00001  -0.00034  -0.00036  -0.00070   2.71281
   D84        3.02998   0.00001  -0.00023   0.00007  -0.00017   3.02981
   D85        0.84982   0.00001  -0.00029  -0.00005  -0.00033   0.84948
   D86       -1.31814   0.00001   0.00002  -0.00002   0.00000  -1.31813
   D87        0.92825  -0.00000  -0.00009  -0.00003  -0.00012   0.92813
   D88       -1.25192   0.00000  -0.00014  -0.00014  -0.00029  -1.25220
   D89        2.86332   0.00001   0.00016  -0.00011   0.00005   2.86337
   D90       -1.19084   0.00001  -0.00001   0.00008   0.00007  -1.19077
   D91        2.91218   0.00001  -0.00007  -0.00004  -0.00010   2.91208
   D92        0.74423   0.00001   0.00024  -0.00001   0.00023   0.74446
   D93        2.90994   0.00001  -0.00004  -0.00004  -0.00007   2.90987
   D94       -1.26714   0.00001  -0.00032  -0.00012  -0.00044  -1.26758
   D95        0.81698   0.00000  -0.00016  -0.00011  -0.00027   0.81671
   D96       -1.25765   0.00000  -0.00008  -0.00010  -0.00018  -1.25784
   D97        0.84845   0.00000  -0.00037  -0.00018  -0.00055   0.84790
   D98        2.93257   0.00000  -0.00021  -0.00017  -0.00038   2.93219
   D99        0.84600   0.00001  -0.00007  -0.00004  -0.00010   0.84590
   D100       2.95211   0.00001  -0.00035  -0.00012  -0.00047   2.95164
   D101      -1.24697   0.00001  -0.00019  -0.00010  -0.00030  -1.24726
   D102       1.17929  -0.00001  -0.00001  -0.00018  -0.00019   1.17910
   D103      -2.91438  -0.00001  -0.00007   0.00001  -0.00006  -2.91444
   D104      -0.85448  -0.00000  -0.00006  -0.00013  -0.00020  -0.85468
   D105      -0.95911  -0.00001  -0.00016  -0.00014  -0.00031  -0.95942
   D106       1.23040  -0.00000  -0.00022   0.00005  -0.00017   1.23023
   D107      -2.99288  -0.00000  -0.00022  -0.00010  -0.00031  -2.99320
   D108      -2.97728   0.00000  -0.00011  -0.00008  -0.00019  -2.97747
   D109      -0.78776   0.00000  -0.00017   0.00011  -0.00005  -0.78782
   D110       1.27214   0.00000  -0.00016  -0.00004  -0.00020   1.27194
   D111      -1.02549   0.00000   0.00031  -0.00068  -0.00036  -1.02585
   D112      -3.10731   0.00000   0.00028  -0.00066  -0.00038  -3.10769
   D113       1.07835   0.00000   0.00029  -0.00066  -0.00036   1.07799
   D114       1.11815  -0.00000   0.00026  -0.00071  -0.00045   1.11771
   D115      -0.96367  -0.00000   0.00023  -0.00069  -0.00046  -0.96413
   D116      -3.06119  -0.00000   0.00024  -0.00069  -0.00045  -3.06164
   D117      -3.13553  -0.00001   0.00025  -0.00080  -0.00055  -3.13608
   D118       1.06584  -0.00001   0.00022  -0.00078  -0.00056   1.06527
   D119      -1.03169  -0.00001   0.00023  -0.00078  -0.00055  -1.03224
   D120       3.06891  -0.00002   0.00014  -0.00051  -0.00037   3.06853
   D121      -1.13124  -0.00001   0.00008  -0.00039  -0.00031  -1.13155
   D122       0.99795  -0.00002   0.00010  -0.00059  -0.00050   0.99745
   D123      -1.10986   0.00000   0.00013  -0.00038  -0.00025  -1.11011
   D124       0.97318   0.00000   0.00008  -0.00027  -0.00019   0.97299
   D125       3.10237  -0.00001   0.00009  -0.00047  -0.00038   3.10199
   D126       0.85871  -0.00000   0.00010  -0.00033  -0.00023   0.85848
   D127       2.94175  -0.00000   0.00004  -0.00021  -0.00017   2.94158
   D128      -1.21225  -0.00001   0.00005  -0.00041  -0.00036  -1.21261
   D129      -0.89741   0.00002  -0.00006   0.00018   0.00013  -0.89729
   D130      -3.06753   0.00001  -0.00011   0.00032   0.00021  -3.06732
   D131       1.20093   0.00000  -0.00000   0.00012   0.00012   1.20105
   D132      -3.05092   0.00001  -0.00006   0.00010   0.00004  -3.05088
   D133       1.06216   0.00000  -0.00012   0.00024   0.00012   1.06227
   D134      -0.95258  -0.00000  -0.00001   0.00004   0.00003  -0.95255
   D135       1.25113   0.00001  -0.00003   0.00001  -0.00002   1.25111
   D136      -0.91899   0.00000  -0.00009   0.00015   0.00006  -0.91892
   D137      -2.93372  -0.00000   0.00002  -0.00005  -0.00003  -2.93375
   D138       1.56908   0.00001  -0.00008   0.00057   0.00049   1.56957
   D139      -0.52168   0.00002  -0.00013   0.00063   0.00050  -0.52118
   D140      -2.66257   0.00002   0.00007   0.00064   0.00071  -2.66186
   D141      -1.51003  -0.00002   0.00008  -0.00011  -0.00003  -1.51006
   D142       2.68240  -0.00001   0.00003  -0.00005  -0.00002   2.68238
   D143       0.54151  -0.00001   0.00023  -0.00004   0.00019   0.54170
   D144       1.17286   0.00001   0.00002   0.00025   0.00027   1.17313
   D145      -0.95549   0.00000   0.00006   0.00017   0.00023  -0.95526
   D146      -3.02398   0.00000   0.00006   0.00017   0.00022  -3.02375
   D147      -3.05212   0.00001   0.00005   0.00014   0.00019  -3.05193
   D148       1.10272  -0.00000   0.00009   0.00006   0.00015   1.10287
   D149      -0.96577   0.00000   0.00008   0.00006   0.00014  -0.96562
   D150      -0.95490   0.00000   0.00002   0.00002   0.00004  -0.95486
   D151      -3.08325  -0.00000   0.00006  -0.00006   0.00000  -3.08325
   D152       1.13145  -0.00000   0.00006  -0.00006  -0.00000   1.13144
   D153       0.83400   0.00001   0.00024   0.00004   0.00029   0.83429
   D154      -1.32331  -0.00001   0.00021  -0.00022  -0.00000  -1.32332
   D155       2.91231  -0.00001   0.00017  -0.00005   0.00012   2.91243
   D156      -1.19922   0.00001   0.00028   0.00020   0.00048  -1.19875
   D157       2.92665  -0.00000   0.00024  -0.00006   0.00019   2.92684
   D158       0.87909  -0.00000   0.00020   0.00011   0.00031   0.87940
   D159       2.97796   0.00001   0.00027   0.00023   0.00050   2.97846
   D160       0.82065  -0.00001   0.00024  -0.00003   0.00021   0.82085
   D161      -1.22691  -0.00000   0.00020   0.00013   0.00033  -1.22658
   D162      -0.84046   0.00004  -0.00020   0.00023   0.00003  -0.84044
   D163       1.13460   0.00003  -0.00015   0.00009  -0.00006   1.13454
   D164      -2.92478   0.00003  -0.00008   0.00012   0.00004  -2.92475
   D165      -2.92153   0.00002  -0.00044   0.00013  -0.00032  -2.92185
   D166      -0.94646   0.00001  -0.00039  -0.00001  -0.00040  -0.94687
   D167       1.27734   0.00001  -0.00033   0.00002  -0.00031   1.27703
   D168       1.21620   0.00002  -0.00032   0.00021  -0.00010   1.21610
   D169      -3.09192   0.00001  -0.00026   0.00007  -0.00019  -3.09211
   D170      -0.86812   0.00001  -0.00020   0.00011  -0.00009  -0.86822
   D171       1.24256   0.00001  -0.00060  -0.00038  -0.00098   1.24157
   D172      -0.77423   0.00000  -0.00047  -0.00042  -0.00090  -0.77513
   D173      -2.84178   0.00001  -0.00018  -0.00036  -0.00054  -2.84231
   D174      -2.99372  -0.00000  -0.00076  -0.00040  -0.00116  -2.99489
   D175       1.27267  -0.00001  -0.00064  -0.00044  -0.00108   1.27160
   D176      -0.79487  -0.00000  -0.00034  -0.00037  -0.00072  -0.79559
   D177      -0.81268  -0.00001  -0.00079  -0.00047  -0.00126  -0.81394
   D178      -2.82947  -0.00002  -0.00067  -0.00051  -0.00117  -2.83064
   D179       1.38617  -0.00001  -0.00037  -0.00044  -0.00081   1.38536
   D180       1.60577  -0.00003   0.00014  -0.00016  -0.00002   1.60575
   D181      -2.71037  -0.00003   0.00017  -0.00021  -0.00004  -2.71041
   D182      -0.54046  -0.00002   0.00022  -0.00034  -0.00012  -0.54058
   D183      -0.40446   0.00000   0.00027  -0.00008   0.00019  -0.40426
   D184       1.56259   0.00000   0.00029  -0.00013   0.00016   1.56275
   D185      -2.55068   0.00001   0.00034  -0.00026   0.00008  -2.55060
   D186      -2.62766  -0.00001   0.00012  -0.00002   0.00010  -2.62756
   D187      -0.66062  -0.00001   0.00015  -0.00007   0.00008  -0.66054
   D188       1.50929   0.00000   0.00020  -0.00020  -0.00000   1.50929
   D189      -0.38647  -0.00000   0.00001  -0.00037  -0.00036  -0.38683
   D190       1.68545  -0.00000   0.00012  -0.00048  -0.00036   1.68509
   D191      -2.50865   0.00000   0.00008  -0.00040  -0.00032  -2.50897
   D192      -2.39218  -0.00000  -0.00006  -0.00043  -0.00049  -2.39268
   D193      -0.32026  -0.00000   0.00005  -0.00054  -0.00049  -0.32075
   D194       1.76882   0.00000   0.00000  -0.00045  -0.00045   1.76837
   D195       2.00892   0.00000  -0.00002  -0.00033  -0.00035   2.00857
   D196      -2.20235   0.00000   0.00009  -0.00044  -0.00035  -2.20270
   D197      -0.11326   0.00001   0.00005  -0.00036  -0.00031  -0.11357
   D198       2.98734  -0.00001   0.00016   0.00021   0.00036   2.98770
   D199       0.90817   0.00000   0.00013   0.00027   0.00039   0.90857
   D200      -1.24479  -0.00000  -0.00000   0.00053   0.00053  -1.24426
   D201      -1.30948  -0.00000   0.00012   0.00020   0.00032  -1.30916
   D202       2.89454   0.00001   0.00009   0.00026   0.00036   2.89490
   D203       0.74158   0.00000  -0.00004   0.00053   0.00049   0.74207
   D204       0.62722  -0.00001   0.00001   0.00020   0.00020   0.62743
   D205      -1.45194  -0.00000  -0.00002   0.00026   0.00024  -1.45170
   D206       2.67829  -0.00001  -0.00015   0.00052   0.00037   2.67866
   D207      -0.96168  -0.00000  -0.00015   0.00009  -0.00006  -0.96174
   D208       1.18790   0.00001  -0.00021   0.00026   0.00004   1.18795
   D209      -3.07584   0.00000  -0.00015   0.00017   0.00002  -3.07582
   D210       1.09253  -0.00000  -0.00028   0.00005  -0.00023   1.09231
   D211      -3.04107   0.00000  -0.00034   0.00022  -0.00012  -3.04120
   D212      -1.02163   0.00000  -0.00028   0.00013  -0.00015  -1.02178
   D213      -3.02873  -0.00001  -0.00045   0.00011  -0.00034  -3.02907
   D214      -0.87915  -0.00001  -0.00051   0.00028  -0.00023  -0.87938
   D215       1.14029  -0.00001  -0.00045   0.00019  -0.00026   1.14003
   D216       1.03477  -0.00001   0.00016  -0.00020  -0.00004   1.03472
   D217      -1.08793  -0.00002   0.00023  -0.00015   0.00008  -1.08786
   D218       3.14109  -0.00000   0.00023  -0.00010   0.00013   3.14122
   D219      -1.01014  -0.00000   0.00021  -0.00011   0.00010  -1.01004
   D220      -3.13284  -0.00002   0.00028  -0.00006   0.00022  -3.13262
   D221       1.09618  -0.00000   0.00029  -0.00001   0.00028   1.09646
   D222      -3.13383   0.00000   0.00024  -0.00023   0.00001  -3.13382
   D223       1.02665  -0.00001   0.00031  -0.00018   0.00013   1.02679
   D224      -1.02751   0.00000   0.00032  -0.00013   0.00019  -1.02733
   D225      -1.12083  -0.00001   0.00037   0.00005   0.00042  -1.12040
   D226       1.03869  -0.00001   0.00065   0.00000   0.00065   1.03934
   D227       3.08313  -0.00001   0.00061  -0.00016   0.00045   3.08358
   D228       0.91574  -0.00000   0.00049   0.00002   0.00050   0.91624
   D229       3.07526   0.00000   0.00077  -0.00004   0.00073   3.07599
   D230      -1.16348   0.00000   0.00073  -0.00020   0.00053  -1.16295
   D231       3.06650  -0.00002   0.00052   0.00006   0.00058   3.06707
   D232      -1.05717  -0.00001   0.00080   0.00001   0.00081  -1.05637
   D233       0.98727  -0.00001   0.00076  -0.00016   0.00060   0.98787
   D234       2.33474   0.00002   0.00164   0.00054   0.00218   2.33693
   D235      -1.84091   0.00003   0.00162   0.00055   0.00217  -1.83874
   D236       0.22573   0.00002   0.00157   0.00050   0.00207   0.22780
   D237       0.10313  -0.00000   0.00065   0.00038   0.00103   0.10416
   D238       2.21066   0.00001   0.00063   0.00039   0.00102   2.21168
   D239      -2.00589  -0.00000   0.00058   0.00034   0.00092  -2.00497
   D240      -1.89306  -0.00001   0.00101   0.00054   0.00155  -1.89151
   D241       0.21448   0.00000   0.00099   0.00054   0.00154   0.21601
   D242       2.28111  -0.00001   0.00094   0.00049   0.00144   2.28255
   D243      -0.45571   0.00000  -0.00009   0.00039   0.00030  -0.45541
   D244      -2.52952  -0.00001  -0.00006   0.00022   0.00016  -2.52936
   D245       1.62356  -0.00001  -0.00012   0.00037   0.00025   1.62381
   D246      -2.59607   0.00000  -0.00012   0.00044   0.00032  -2.59574
   D247       1.61331  -0.00000  -0.00009   0.00027   0.00018   1.61349
   D248      -0.51679  -0.00001  -0.00015   0.00042   0.00027  -0.51653
   D249       1.62403   0.00001  -0.00006   0.00045   0.00039   1.62442
   D250      -0.44978   0.00000  -0.00003   0.00028   0.00025  -0.44953
   D251      -2.57989  -0.00000  -0.00009   0.00043   0.00034  -2.57955
   D252      -1.75829   0.00000  -0.00023   0.00085   0.00061  -1.75768
   D253       0.32972  -0.00000  -0.00025   0.00076   0.00051   0.33023
   D254       2.44585   0.00000  -0.00022   0.00083   0.00061   2.44645
   D255       2.55829   0.00001  -0.00020   0.00069   0.00049   2.55878
   D256      -1.63689   0.00000  -0.00021   0.00060   0.00039  -1.63650
   D257       0.47924   0.00001  -0.00019   0.00067   0.00049   0.47973
   D258       0.39571   0.00000  -0.00023   0.00076   0.00054   0.39625
   D259       2.48373  -0.00000  -0.00024   0.00068   0.00043   2.48416
   D260      -1.68334   0.00000  -0.00021   0.00075   0.00053  -1.68280
         Item               Value     Threshold  Converged?
 Maximum Force            0.000083     0.000450     YES
 RMS     Force            0.000013     0.000300     YES
 Maximum Displacement     0.048788     0.001800     NO 
 RMS     Displacement     0.004113     0.001200     NO 
 Predicted change in Energy=-5.771904D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C25H39NO9
 Framework group  C1[X(C25H39NO9)]
 Deg. of freedom   216
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -0.335022   -2.497967    1.485975
      2          1           0       -0.975911   -3.086447    1.045637
      3          8           0        5.279229   -1.106238   -0.812809
      4          1           0        5.379081   -0.909470    0.136436
      5          8           0        2.179250    0.660916    1.609586
      6          8           0        0.784214    3.386824   -0.185997
      7          8           0       -1.769667   -2.590017   -0.715161
      8          1           0       -0.994673   -2.770064   -1.279143
      9          8           0        0.864767   -2.525515   -1.210924
     10          8           0       -4.645094    0.315809    1.201991
     11          8           0       -3.874210   -0.506707   -1.895108
     12          8           0        4.189162   -0.208775    1.561399
     13          7           0       -0.064286   -0.187240    1.519453
     14          6           0       -2.805864   -1.051447    0.702694
     15          1           0       -3.618094   -1.575529    0.185393
     16          1           0       -2.689925   -1.527435    1.686942
     17          6           0        0.783861    1.006197   -0.418873
     18          6           0       -0.430482   -0.229516    2.930807
     19          1           0       -1.341131   -0.832804    3.035958
     20          1           0       -0.703179    0.801490    3.219633
     21          6           0       -2.810075    0.358719   -1.649029
     22          1           0       -2.677022    1.017569   -2.534401
     23          6           0        3.183901    0.097626    0.954224
     24          6           0        2.959205    2.454776   -0.672144
     25          1           0        3.194211    2.617256    0.392359
     26          1           0        3.325841    3.341749   -1.214727
     27          6           0       -0.244247   -1.359631    0.669105
     28          6           0       -1.561993   -1.285950   -0.169066
     29          6           0       -0.650909    1.047015   -1.019998
     30          1           0       -0.489096    1.451161   -2.032001
     31          6           0        0.781629    0.850251    1.101939
     32          1           0        0.512849    1.783284    1.610887
     33          6           0        3.061178   -0.069059   -0.559787
     34          6           0        1.026497   -1.527030   -0.219996
     35          1           0        1.768751   -1.886144    0.513292
     36          6           0       -1.686771    1.983019   -0.329660
     37          1           0       -1.424604    2.216095    0.710707
     38          1           0       -1.739240    2.945607   -0.858949
     39          6           0        3.637854    1.206123   -1.203250
     40          1           0        4.722688    1.238070   -1.026285
     41          1           0        3.491036    1.124861   -2.296109
     42          6           0       -3.027026    1.236763   -0.412731
     43          1           0       -3.874529    1.924212   -0.554094
     44          6           0        1.565019   -0.237974   -0.899888
     45          1           0        1.455983   -0.359412   -1.989671
     46          6           0       -3.277740    0.390068    0.860223
     47          1           0       -2.740192    0.871452    1.700471
     48          6           0        3.906044   -1.276012   -1.024023
     49          1           0        3.556455   -2.197391   -0.524256
     50          1           0        3.751220   -1.408664   -2.108180
     51          6           0        1.451046    2.346004   -0.856361
     52          1           0        1.258599    2.426547   -1.945286
     53          6           0       -1.431941   -0.257892   -1.309235
     54          1           0       -0.981566   -0.772906   -2.171690
     55          6           0       -3.745251   -1.269960   -3.061434
     56          1           0       -4.702078   -1.791023   -3.221006
     57          1           0       -2.942035   -2.024344   -2.969014
     58          1           0       -3.537739   -0.628625   -3.942919
     59          6           0        1.279224   -3.834398   -0.875453
     60          1           0        1.106903   -4.456548   -1.766225
     61          1           0        0.711423   -4.244939   -0.024462
     62          1           0        2.355318   -3.858860   -0.627563
     63          6           0       -5.139061    1.438024    1.870668
     64          1           0       -6.198835    1.246387    2.101354
     65          1           0       -5.078388    2.360934    1.258656
     66          1           0       -4.594181    1.619523    2.820500
     67          6           0        0.710485    4.601850   -0.874911
     68          1           0        0.183912    4.484632   -1.843919
     69          1           0        1.709478    5.038767   -1.068238
     70          1           0        0.139868    5.301100   -0.244741
     71          6           0        0.638856   -0.764916    3.882477
     72          1           0        0.921660   -1.791168    3.598997
     73          1           0        0.242841   -0.784328    4.913185
     74          1           0        1.542651   -0.136466    3.866911
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.1879371           0.1082183           0.0972731
 Standard basis: def2SVPP (5D, 7F)
 There are   603 symmetry adapted cartesian basis functions of A   symmetry.
 There are   568 symmetry adapted basis functions of A   symmetry.
   568 basis functions,  1031 primitive gaussians,   603 cartesian basis functions
   134 alpha electrons      134 beta electrons
       nuclear repulsion energy      4768.3726740818 Hartrees.
 NAtoms=   74 NActive=   74 NUniq=   74 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Nuclear repulsion after empirical dispersion term =     4768.2757925501 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : C-PCM.
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : On-the-fly selection.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   74.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Chloroform, Eps=   4.711300 Eps(inf)=   2.090627
 ------------------------------------------------------------------------------
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   41616 NPrTT=  166748 LenC2=   38213 LenP2D=  100314.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   568 RedAO= T EigKep=  3.08D-04  NBF=   568
 NBsUse=   568 1.00D-06 EigRej= -1.00D+00 NBFU=   568
 Initial guess from the checkpoint file:  "checkpoint.chk"
 B after Tr=     0.000000   -0.000000   -0.000000
         Rot=    1.000000   -0.000394    0.000044    0.000009 Ang=  -0.05 deg.
 ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor= 4639 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor= 4639 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Inv3:  Mode=1 IEnd=    42661323.
 Iteration    1 A*A^-1 deviation from unit magnitude is 1.20D-14 for   3758.
 Iteration    1 A*A^-1 deviation from orthogonality  is 5.88D-15 for   3758    300.
 Iteration    1 A^-1*A deviation from unit magnitude is 1.20D-14 for   3758.
 Iteration    1 A^-1*A deviation from orthogonality  is 3.68D-15 for   3765   2563.
 Error on total polarization charges =  0.00896
 SCF Done:  E(RwB97XD) =  -1706.07877464     A.U. after    8 cycles
            NFock=  8  Conv=0.49D-08     -V/T= 2.0094
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   41616 NPrTT=  166748 LenC2=   38213 LenP2D=  100314.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8           0.000008827   -0.000027311    0.000009642
      2        1           0.000006856    0.000001020   -0.000013315
      3        8           0.000006799   -0.000043250   -0.000047462
      4        1           0.000009246    0.000025117    0.000018182
      5        8          -0.000020484    0.000009212   -0.000004884
      6        8           0.000006398    0.000022839   -0.000009582
      7        8           0.000015648    0.000005855    0.000001831
      8        1          -0.000010558   -0.000002822    0.000014651
      9        8           0.000001416   -0.000040429   -0.000014330
     10        8           0.000004873    0.000003820   -0.000014062
     11        8           0.000003446    0.000013123    0.000003161
     12        8           0.000015261    0.000011401   -0.000000918
     13        7           0.000003761   -0.000011101    0.000007952
     14        6          -0.000004105   -0.000018156   -0.000027120
     15        1           0.000005906    0.000006705   -0.000000628
     16        1           0.000002732   -0.000007663    0.000004815
     17        6          -0.000013531   -0.000010548    0.000011463
     18        6           0.000000005    0.000000835   -0.000000429
     19        1           0.000002639   -0.000000561   -0.000006281
     20        1           0.000000242    0.000000290    0.000000973
     21        6           0.000003431   -0.000001992    0.000002382
     22        1          -0.000002376    0.000001199    0.000001839
     23        6          -0.000004760   -0.000003382    0.000013325
     24        6          -0.000005778   -0.000014791    0.000005680
     25        1          -0.000001122    0.000005379    0.000000095
     26        1          -0.000001833   -0.000002045    0.000000701
     27        6          -0.000011154   -0.000004404   -0.000029611
     28        6          -0.000030734    0.000000716    0.000002470
     29        6          -0.000009713   -0.000015043    0.000007447
     30        1           0.000002434   -0.000007122    0.000008452
     31        6           0.000005764    0.000009674    0.000017207
     32        1           0.000007822   -0.000001981   -0.000007168
     33        6          -0.000005110    0.000004691    0.000002027
     34        6           0.000035934    0.000062913   -0.000025955
     35        1          -0.000018676   -0.000004769    0.000002096
     36        6           0.000007879   -0.000022344    0.000001055
     37        1          -0.000001920    0.000012408    0.000003564
     38        1          -0.000001469    0.000002985    0.000002474
     39        6          -0.000013231    0.000000814   -0.000011225
     40        1           0.000001914    0.000002833    0.000005280
     41        1           0.000002080   -0.000000182    0.000000326
     42        6           0.000011737    0.000017230   -0.000000344
     43        1           0.000000055   -0.000005713    0.000003813
     44        6           0.000017768   -0.000009665    0.000005615
     45        1           0.000001418    0.000001599    0.000007499
     46        6          -0.000005956   -0.000000961    0.000004483
     47        1           0.000002937    0.000002233    0.000012227
     48        6          -0.000000103    0.000005096    0.000008182
     49        1          -0.000001973    0.000006081   -0.000000167
     50        1          -0.000011075   -0.000006234    0.000006331
     51        6           0.000004303    0.000015795   -0.000000060
     52        1           0.000003413   -0.000006009   -0.000006708
     53        6          -0.000031246    0.000014485   -0.000001299
     54        1           0.000012234   -0.000006944    0.000001351
     55        6           0.000004826   -0.000008133    0.000003347
     56        1           0.000001579    0.000001343    0.000002633
     57        1          -0.000005599   -0.000004787   -0.000003188
     58        1          -0.000000874   -0.000001925   -0.000000391
     59        6           0.000029696    0.000051821   -0.000020324
     60        1          -0.000000629   -0.000007151    0.000012265
     61        1          -0.000014360   -0.000018266   -0.000003169
     62        1          -0.000020599   -0.000011490   -0.000001235
     63        6           0.000006510   -0.000001326    0.000017541
     64        1          -0.000001968    0.000001767   -0.000002623
     65        1           0.000001543   -0.000000364    0.000001616
     66        1          -0.000000749    0.000002955    0.000001211
     67        6           0.000002223   -0.000013430    0.000010227
     68        1          -0.000000699    0.000000141   -0.000000727
     69        1           0.000000969    0.000001440    0.000007144
     70        1          -0.000000917    0.000007733    0.000000856
     71        6          -0.000009391    0.000006548    0.000003414
     72        1          -0.000000431   -0.000000084   -0.000003040
     73        1          -0.000000764    0.000001271    0.000000591
     74        1           0.000001361    0.000001011   -0.000003191
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000062913 RMS     0.000012277

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000031324 RMS     0.000006671
 Search for a local minimum.
 Step number  40 out of a maximum of  444
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    8    9   10   11   12
                                                     13   14   15   16   17
                                                     18   19   20   21   22
                                                     23   24   25   26   27
                                                     28   29   30   31   32
                                                     33   34   35   36   37
                                                     38   39   40
 DE= -8.48D-07 DEPred=-5.77D-07 R= 1.47D+00
 Trust test= 1.47D+00 RLast= 4.06D-02 DXMaxT set to 8.41D-02
 ITU=  0  0  1 -1  1 -1 -1  0 -1  1 -1  0  1 -1  0  0  1  0  0 -1
 ITU=  0  0  0  0  1  1  1  1  0  1  0  1  1  0  1  1  0  0  1  0
     Eigenvalues ---    0.00005   0.00182   0.00288   0.00388   0.00476
     Eigenvalues ---    0.00583   0.00643   0.00670   0.00695   0.00874
     Eigenvalues ---    0.01017   0.01049   0.01183   0.01247   0.01263
     Eigenvalues ---    0.01373   0.01415   0.01419   0.01449   0.01491
     Eigenvalues ---    0.01529   0.01689   0.01862   0.02167   0.02325
     Eigenvalues ---    0.02385   0.02442   0.02674   0.02921   0.03119
     Eigenvalues ---    0.03289   0.03347   0.03713   0.03783   0.03924
     Eigenvalues ---    0.04043   0.04099   0.04180   0.04333   0.04381
     Eigenvalues ---    0.04465   0.04588   0.04709   0.04742   0.04793
     Eigenvalues ---    0.04834   0.04992   0.05010   0.05192   0.05237
     Eigenvalues ---    0.05328   0.05341   0.05399   0.05434   0.05487
     Eigenvalues ---    0.05572   0.05597   0.05690   0.05715   0.05833
     Eigenvalues ---    0.05863   0.05930   0.06103   0.06302   0.06593
     Eigenvalues ---    0.06703   0.06841   0.07079   0.07162   0.07323
     Eigenvalues ---    0.07545   0.07578   0.07845   0.07943   0.08117
     Eigenvalues ---    0.08256   0.08394   0.08516   0.08860   0.08946
     Eigenvalues ---    0.09070   0.09823   0.09863   0.09920   0.09937
     Eigenvalues ---    0.10010   0.10095   0.10326   0.10383   0.10415
     Eigenvalues ---    0.10438   0.10491   0.10497   0.10751   0.10917
     Eigenvalues ---    0.11237   0.11482   0.11745   0.11947   0.12369
     Eigenvalues ---    0.12992   0.13271   0.14061   0.14430   0.14916
     Eigenvalues ---    0.15054   0.15299   0.15772   0.15872   0.15981
     Eigenvalues ---    0.15987   0.15992   0.15998   0.16002   0.16003
     Eigenvalues ---    0.16008   0.16043   0.16129   0.16155   0.16356
     Eigenvalues ---    0.16400   0.16506   0.16854   0.17428   0.18213
     Eigenvalues ---    0.18363   0.18953   0.19247   0.19792   0.21750
     Eigenvalues ---    0.22159   0.23145   0.23327   0.24076   0.24237
     Eigenvalues ---    0.24612   0.24863   0.25111   0.25245   0.25328
     Eigenvalues ---    0.25893   0.25904   0.26141   0.26211   0.26500
     Eigenvalues ---    0.26711   0.27284   0.27630   0.27986   0.28061
     Eigenvalues ---    0.28366   0.28813   0.29104   0.29276   0.29595
     Eigenvalues ---    0.30028   0.30328   0.31343   0.32340   0.34027
     Eigenvalues ---    0.35086   0.35771   0.36677   0.37663   0.39417
     Eigenvalues ---    0.39812   0.40601   0.41035   0.41714   0.42137
     Eigenvalues ---    0.42230   0.42551   0.42726   0.43562   0.44789
     Eigenvalues ---    0.46370   0.50936   0.51115   0.51294   0.51357
     Eigenvalues ---    0.51382   0.51391   0.51408   0.51448   0.51644
     Eigenvalues ---    0.53017   0.53239   0.53344   0.53353   0.53372
     Eigenvalues ---    0.53386   0.53412   0.53425   0.53433   0.53585
     Eigenvalues ---    0.53737   0.54045   0.54249   0.54596   0.55138
     Eigenvalues ---    0.55419   0.55422   0.55439   0.55458   0.55474
     Eigenvalues ---    0.55499   0.55501   0.55547   0.55593   0.55639
     Eigenvalues ---    0.55693   0.55939   0.64645   0.96735   1.00512
     Eigenvalues ---    1.00988
 Eigenvalue     1 is   5.06D-05 Eigenvector:
                          D26       D25       D24       D22       D23
   1                   -0.49939  -0.49326  -0.48761  -0.14002  -0.12902
                          D21      D234      D235      D112      D236
   1                   -0.12848  -0.08449  -0.07893  -0.07650  -0.07232
 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:    40   39   38   37   36   35   34   33   32   31
 RFO step:  Lambda=-1.06525181D-06.
 DIIS inversion failure, remove point  10.
 DIIS inversion failure, remove point   9.
 DIIS inversion failure, remove point   8.
 RFO-DIIS uses    7 points instead of   10
 DidBck=T Rises=F RFO-DIIS coefs:    0.49889   -0.05126    1.77834    0.64115   -2.00000
                  RFO-DIIS coefs:    0.43918   -0.30630    0.00000    0.00000    0.00000
 Iteration  1 RMS(Cart)=  0.00178077 RMS(Int)=  0.00000498
 Iteration  2 RMS(Cart)=  0.00000532 RMS(Int)=  0.00000019
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000019
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.84279   0.00001  -0.00001   0.00011   0.00009   1.84289
    R2        2.65325  -0.00003  -0.00013  -0.00010  -0.00023   2.65301
    R3        1.84164   0.00003   0.00003   0.00011   0.00014   1.84178
    R4        2.64499  -0.00002  -0.00005  -0.00001  -0.00006   2.64493
    R5        2.50424  -0.00000   0.00005  -0.00023  -0.00018   2.50405
    R6        2.83264   0.00001   0.00008  -0.00009  -0.00001   2.83262
    R7        2.65731   0.00001   0.00003  -0.00023  -0.00020   2.65711
    R8        2.64314   0.00001   0.00007  -0.00016  -0.00009   2.64305
    R9        1.84295   0.00000  -0.00002   0.00020   0.00019   1.84314
   R10        2.70035  -0.00002  -0.00005   0.00003  -0.00001   2.70034
   R11        2.67586   0.00002   0.00003  -0.00002   0.00001   2.67587
   R12        2.67080   0.00002  -0.00009   0.00013   0.00004   2.67084
   R13        2.66711   0.00001   0.00003  -0.00004  -0.00001   2.66710
   R14        2.63920   0.00002   0.00009  -0.00020  -0.00011   2.63909
   R15        2.63337   0.00000   0.00005  -0.00013  -0.00009   2.63328
   R16        2.64528   0.00001   0.00009  -0.00021  -0.00012   2.64516
   R17        2.29358  -0.00001  -0.00004   0.00001  -0.00003   2.29355
   R18        2.75654   0.00001   0.00003  -0.00009  -0.00006   2.75648
   R19        2.75795   0.00002   0.00010  -0.00011  -0.00002   2.75793
   R20        2.64985  -0.00000  -0.00004   0.00006   0.00002   2.64987
   R21        2.07180   0.00000   0.00002   0.00003   0.00005   2.07185
   R22        2.07763  -0.00001   0.00002  -0.00011  -0.00010   2.07753
   R23        2.90439   0.00000  -0.00004  -0.00012  -0.00016   2.90423
   R24        2.88172   0.00001   0.00003   0.00014   0.00017   2.88189
   R25        2.94068  -0.00002   0.00007  -0.00010  -0.00003   2.94065
   R26        2.88899   0.00000  -0.00001   0.00012   0.00011   2.88910
   R27        2.92117  -0.00000  -0.00005  -0.00014  -0.00019   2.92098
   R28        2.94677  -0.00002   0.00003   0.00007   0.00010   2.94687
   R29        2.07379   0.00000  -0.00000   0.00004   0.00004   2.07384
   R30        2.08792   0.00000   0.00002   0.00002   0.00004   2.08795
   R31        2.88814   0.00001   0.00006  -0.00016  -0.00010   2.88804
   R32        2.10063  -0.00000  -0.00001   0.00008   0.00007   2.10070
   R33        2.89471   0.00000  -0.00004   0.00015   0.00011   2.89483
   R34        2.92445   0.00000   0.00004   0.00007   0.00011   2.92456
   R35        2.88768   0.00002  -0.00001   0.00000  -0.00000   2.88768
   R36        2.08281   0.00000   0.00001   0.00003   0.00004   2.08286
   R37        2.08345   0.00000   0.00000   0.00005   0.00005   2.08350
   R38        2.86702   0.00001   0.00005   0.00001   0.00006   2.86707
   R39        2.87854   0.00001   0.00003   0.00018   0.00021   2.87875
   R40        2.95451  -0.00003  -0.00021   0.00010  -0.00010   2.95441
   R41        2.94780  -0.00002  -0.00023  -0.00008  -0.00031   2.94749
   R42        2.91153  -0.00001   0.00002  -0.00005  -0.00003   2.91150
   R43        2.08185   0.00001  -0.00001   0.00013   0.00012   2.08197
   R44        2.94317   0.00001   0.00015  -0.00025  -0.00010   2.94307
   R45        2.92539   0.00001   0.00007   0.00012   0.00019   2.92558
   R46        2.07166  -0.00000  -0.00001   0.00001   0.00000   2.07166
   R47        2.91085   0.00000  -0.00006   0.00017   0.00011   2.91096
   R48        2.91698   0.00000  -0.00001   0.00017   0.00016   2.91713
   R49        2.91903   0.00001  -0.00003   0.00002  -0.00002   2.91901
   R50        2.08523   0.00002   0.00002   0.00011   0.00012   2.08536
   R51        2.93603   0.00003   0.00014  -0.00002   0.00011   2.93615
   R52        2.07476   0.00001  -0.00000   0.00013   0.00013   2.07489
   R53        2.07825  -0.00000   0.00003  -0.00008  -0.00005   2.07820
   R54        2.90310   0.00001   0.00005  -0.00007  -0.00002   2.90309
   R55        2.07801  -0.00000   0.00001  -0.00004  -0.00002   2.07799
   R56        2.08941   0.00000   0.00001   0.00005   0.00006   2.08946
   R57        2.07941   0.00000   0.00000   0.00004   0.00005   2.07946
   R58        2.92765  -0.00001   0.00008  -0.00010  -0.00003   2.92762
   R59        2.08236  -0.00001  -0.00001  -0.00000  -0.00002   2.08234
   R60        2.09300   0.00001  -0.00002   0.00025   0.00024   2.09324
   R61        2.08806   0.00001   0.00002   0.00007   0.00009   2.08815
   R62        2.08467  -0.00000  -0.00002   0.00007   0.00005   2.08472
   R63        2.09519   0.00001   0.00002   0.00014   0.00016   2.09535
   R64        2.08034  -0.00000   0.00000   0.00003   0.00004   2.08037
   R65        2.08083   0.00000   0.00002   0.00000   0.00002   2.08086
   R66        2.08966   0.00001   0.00002   0.00005   0.00007   2.08973
   R67        2.09699  -0.00000   0.00000  -0.00000   0.00000   2.09699
   R68        2.07890  -0.00001   0.00001  -0.00003  -0.00002   2.07889
   R69        2.08310  -0.00002   0.00007  -0.00011  -0.00004   2.08306
   R70        2.08729   0.00002   0.00007   0.00003   0.00010   2.08739
   R71        2.08133   0.00000   0.00001  -0.00001   0.00001   2.08133
   R72        2.09581   0.00000   0.00001   0.00001   0.00003   2.09583
   R73        2.09753   0.00000   0.00001   0.00002   0.00003   2.09756
   R74        2.09581   0.00000   0.00002   0.00003   0.00006   2.09586
   R75        2.09262   0.00000  -0.00001   0.00004   0.00003   2.09265
   R76        2.08013   0.00000   0.00001   0.00000   0.00001   2.08015
   R77        2.08173   0.00000   0.00002  -0.00000   0.00002   2.08175
   R78        2.08690   0.00000   0.00001   0.00001   0.00003   2.08692
   R79        2.08045  -0.00000   0.00002  -0.00003  -0.00002   2.08043
    A1        1.84319  -0.00000  -0.00004  -0.00002  -0.00006   1.84313
    A2        1.84626  -0.00003  -0.00019   0.00007  -0.00012   1.84614
    A3        2.20566  -0.00000  -0.00006  -0.00004  -0.00010   2.20556
    A4        2.01880   0.00002   0.00001   0.00016   0.00017   2.01898
    A5        1.84834  -0.00002  -0.00008  -0.00041  -0.00049   1.84785
    A6        2.04141   0.00001   0.00051  -0.00029   0.00022   2.04163
    A7        2.00019  -0.00000  -0.00008   0.00011   0.00003   2.00022
    A8        1.99918  -0.00001  -0.00004   0.00009   0.00005   1.99923
    A9        2.10540   0.00001   0.00001   0.00005   0.00006   2.10546
   A10        2.04988  -0.00001  -0.00007  -0.00015  -0.00021   2.04967
   A11        2.08893   0.00000   0.00008   0.00013   0.00021   2.08914
   A12        1.86876   0.00000   0.00005  -0.00014  -0.00009   1.86867
   A13        1.83280   0.00000   0.00017   0.00011   0.00029   1.83309
   A14        1.84561  -0.00001   0.00012  -0.00040  -0.00029   1.84532
   A15        1.93519  -0.00000  -0.00007  -0.00018  -0.00026   1.93493
   A16        1.92773  -0.00001  -0.00010   0.00008  -0.00002   1.92772
   A17        2.04121   0.00001  -0.00013   0.00047   0.00034   2.04156
   A18        1.96666   0.00000   0.00009  -0.00028  -0.00018   1.96648
   A19        1.94640  -0.00001  -0.00018   0.00021   0.00003   1.94643
   A20        1.83752  -0.00001   0.00009  -0.00016  -0.00007   1.83745
   A21        1.80101   0.00000  -0.00001   0.00009   0.00007   1.80108
   A22        1.94697   0.00000  -0.00009   0.00032   0.00023   1.94720
   A23        1.96929   0.00001   0.00009  -0.00017  -0.00008   1.96921
   A24        1.89332  -0.00001  -0.00002   0.00020   0.00017   1.89349
   A25        1.86277  -0.00000  -0.00001  -0.00016  -0.00016   1.86260
   A26        2.02303   0.00001  -0.00001  -0.00010  -0.00011   2.02292
   A27        1.85785   0.00000   0.00007  -0.00024  -0.00018   1.85767
   A28        1.90536   0.00000   0.00003   0.00031   0.00034   1.90570
   A29        1.91432  -0.00000  -0.00004  -0.00004  -0.00008   1.91424
   A30        1.89530   0.00001  -0.00006   0.00014   0.00008   1.89538
   A31        1.97181   0.00000   0.00006   0.00003   0.00009   1.97189
   A32        2.06163  -0.00001   0.00007  -0.00019  -0.00012   2.06150
   A33        1.89656  -0.00000  -0.00006   0.00007   0.00002   1.89658
   A34        1.88016  -0.00000  -0.00004  -0.00005  -0.00009   1.88006
   A35        1.74904   0.00001   0.00001   0.00002   0.00003   1.74907
   A36        2.08039  -0.00002   0.00001   0.00008   0.00009   2.08048
   A37        2.06629   0.00000  -0.00004   0.00004   0.00001   2.06630
   A38        2.13487   0.00001  -0.00000  -0.00007  -0.00008   2.13479
   A39        1.86065   0.00000   0.00008  -0.00019  -0.00010   1.86054
   A40        1.94341  -0.00000  -0.00003   0.00009   0.00006   1.94347
   A41        1.91605  -0.00000  -0.00007  -0.00002  -0.00010   1.91595
   A42        1.91887   0.00000  -0.00010   0.00022   0.00012   1.91899
   A43        1.90411   0.00000   0.00011  -0.00021  -0.00009   1.90402
   A44        1.91960  -0.00000   0.00002   0.00009   0.00011   1.91971
   A45        1.89682   0.00000  -0.00003   0.00023   0.00020   1.89702
   A46        1.87090  -0.00000   0.00011  -0.00004   0.00007   1.87097
   A47        1.87263  -0.00000  -0.00004  -0.00021  -0.00025   1.87238
   A48        1.95890  -0.00000   0.00012  -0.00035  -0.00023   1.95866
   A49        1.89426   0.00001  -0.00000   0.00033   0.00033   1.89459
   A50        1.96719  -0.00000  -0.00016   0.00005  -0.00012   1.96708
   A51        1.81150   0.00000   0.00005  -0.00014  -0.00009   1.81141
   A52        1.85914  -0.00001  -0.00008   0.00036   0.00028   1.85941
   A53        1.91601   0.00001  -0.00006   0.00001  -0.00005   1.91596
   A54        1.96626   0.00001   0.00015  -0.00009   0.00006   1.96632
   A55        1.96736  -0.00001  -0.00006   0.00010   0.00004   1.96740
   A56        1.93588   0.00000  -0.00000  -0.00021  -0.00021   1.93567
   A57        1.80190   0.00000  -0.00003   0.00012   0.00009   1.80198
   A58        2.04627   0.00001   0.00015  -0.00028  -0.00013   2.04614
   A59        2.11209  -0.00001  -0.00006   0.00011   0.00005   2.11213
   A60        1.85917  -0.00001  -0.00004   0.00006   0.00002   1.85918
   A61        1.78411   0.00001   0.00003   0.00012   0.00015   1.78426
   A62        1.82745   0.00000  -0.00006  -0.00005  -0.00011   1.82734
   A63        1.94785  -0.00000   0.00003  -0.00030  -0.00027   1.94758
   A64        1.92668   0.00000  -0.00003   0.00008   0.00006   1.92674
   A65        1.75064   0.00001   0.00012   0.00006   0.00018   1.75082
   A66        1.95255  -0.00000  -0.00002   0.00010   0.00008   1.95263
   A67        1.92152   0.00000   0.00002  -0.00008  -0.00007   1.92145
   A68        1.95559  -0.00000  -0.00010   0.00012   0.00002   1.95562
   A69        1.86870   0.00000   0.00004  -0.00004   0.00000   1.86871
   A70        1.88397  -0.00000  -0.00005   0.00039   0.00034   1.88431
   A71        1.91673   0.00001   0.00008  -0.00061  -0.00053   1.91620
   A72        1.94059   0.00000   0.00001  -0.00022  -0.00021   1.94038
   A73        1.89287  -0.00000  -0.00004   0.00025   0.00020   1.89308
   A74        1.95889  -0.00000  -0.00004   0.00020   0.00016   1.95905
   A75        1.96221   0.00001   0.00033  -0.00106  -0.00073   1.96148
   A76        1.88850  -0.00000  -0.00013   0.00026   0.00014   1.88864
   A77        1.89483  -0.00000  -0.00019   0.00086   0.00066   1.89550
   A78        1.77637   0.00001  -0.00006   0.00023   0.00017   1.77654
   A79        2.02945  -0.00001   0.00000   0.00004   0.00004   2.02949
   A80        1.90463  -0.00000   0.00004  -0.00036  -0.00032   1.90431
   A81        1.97010   0.00000   0.00004  -0.00005  -0.00001   1.97009
   A82        1.92243  -0.00000  -0.00003   0.00020   0.00017   1.92260
   A83        1.83832   0.00000   0.00002   0.00018   0.00020   1.83851
   A84        1.85629   0.00000   0.00004  -0.00016  -0.00013   1.85616
   A85        1.94194  -0.00001  -0.00005  -0.00023  -0.00029   1.94166
   A86        1.93641   0.00000  -0.00002   0.00008   0.00006   1.93648
   A87        1.94726  -0.00000   0.00004   0.00007   0.00011   1.94737
   A88        1.94019  -0.00000  -0.00013   0.00004  -0.00009   1.94010
   A89        1.92528  -0.00000   0.00001  -0.00002  -0.00001   1.92526
   A90        1.90304   0.00000   0.00002   0.00002   0.00004   1.90308
   A91        1.87794   0.00000   0.00002  -0.00005  -0.00003   1.87792
   A92        1.86732   0.00000   0.00004  -0.00007  -0.00003   1.86730
   A93        1.77065  -0.00000  -0.00011   0.00010  -0.00001   1.77064
   A94        1.94282   0.00000  -0.00004   0.00018   0.00015   1.94297
   A95        1.95282  -0.00000   0.00004  -0.00004  -0.00001   1.95281
   A96        1.95562  -0.00000   0.00001  -0.00017  -0.00015   1.95547
   A97        1.94146   0.00000   0.00002  -0.00009  -0.00007   1.94138
   A98        1.89901   0.00000   0.00007   0.00002   0.00009   1.89909
   A99        1.91046  -0.00000   0.00003  -0.00012  -0.00009   1.91037
   A100       1.93527   0.00001   0.00006   0.00009   0.00015   1.93541
   A101       1.92457  -0.00000  -0.00005  -0.00027  -0.00032   1.92424
   A102       1.90745   0.00000  -0.00004   0.00032   0.00028   1.90774
   A103       1.90273   0.00000   0.00001  -0.00005  -0.00004   1.90268
   A104       1.88288  -0.00000  -0.00000   0.00003   0.00003   1.88291
   A105       1.84945   0.00001   0.00006   0.00005   0.00010   1.84956
   A106       1.96547  -0.00000  -0.00003  -0.00003  -0.00006   1.96541
   A107       1.88532  -0.00000  -0.00001  -0.00016  -0.00017   1.88515
   A108       1.96239  -0.00001  -0.00003  -0.00004  -0.00007   1.96232
   A109       1.91669   0.00001  -0.00000   0.00042   0.00041   1.91710
   A110       1.88312   0.00000   0.00002  -0.00021  -0.00020   1.88292
   A111       1.97847   0.00001  -0.00003  -0.00000  -0.00003   1.97843
   A112       1.92121   0.00000   0.00005  -0.00023  -0.00019   1.92103
   A113       1.87610  -0.00002  -0.00015   0.00017   0.00002   1.87612
   A114       1.92045  -0.00000   0.00005  -0.00030  -0.00026   1.92019
   A115       1.88868   0.00001   0.00006   0.00021   0.00027   1.88895
   A116       1.87531   0.00000   0.00003   0.00019   0.00022   1.87553
   A117       1.87477  -0.00002  -0.00017   0.00029   0.00012   1.87489
   A118       1.93800   0.00002   0.00011   0.00014   0.00025   1.93825
   A119       1.90936  -0.00000  -0.00002  -0.00012  -0.00014   1.90921
   A120       2.03873  -0.00000  -0.00005   0.00011   0.00006   2.03879
   A121       1.83765   0.00000   0.00011  -0.00005   0.00006   1.83771
   A122       1.86027  -0.00000   0.00003  -0.00041  -0.00038   1.85988
   A123       1.93177  -0.00000   0.00004  -0.00015  -0.00011   1.93166
   A124       1.72587  -0.00000  -0.00003   0.00006   0.00004   1.72591
   A125       1.95919  -0.00000  -0.00019  -0.00014  -0.00033   1.95887
   A126       2.05644   0.00000   0.00008   0.00004   0.00013   2.05657
   A127       1.87772   0.00000   0.00011   0.00012   0.00023   1.87795
   A128       1.91168   0.00000  -0.00005   0.00004  -0.00001   1.91166
   A129       1.87413  -0.00001  -0.00006   0.00014   0.00008   1.87422
   A130       1.94900   0.00000  -0.00004   0.00003  -0.00001   1.94899
   A131       1.94331   0.00000   0.00000   0.00011   0.00011   1.94342
   A132       1.89701  -0.00000   0.00008  -0.00012  -0.00004   1.89698
   A133       1.89744   0.00000  -0.00001  -0.00003  -0.00004   1.89740
   A134       1.90164  -0.00000   0.00002  -0.00013  -0.00011   1.90153
   A135       1.86044  -0.00001  -0.00004   0.00069   0.00065   1.86109
   A136       1.95746   0.00002   0.00041  -0.00075  -0.00034   1.95712
   A137       1.93850  -0.00000   0.00015  -0.00036  -0.00021   1.93829
   A138       1.91111   0.00000  -0.00035   0.00033  -0.00002   1.91109
   A139       1.89843  -0.00001   0.00001  -0.00055  -0.00054   1.89789
   A140       1.89686  -0.00001  -0.00019   0.00064   0.00045   1.89731
   A141       1.87633  -0.00001  -0.00006   0.00013   0.00007   1.87640
   A142       1.96612   0.00000  -0.00001   0.00004   0.00003   1.96615
   A143       1.94709   0.00000  -0.00001   0.00009   0.00008   1.94717
   A144       1.88916   0.00000   0.00003  -0.00007  -0.00004   1.88912
   A145       1.89818  -0.00000   0.00001  -0.00009  -0.00008   1.89810
   A146       1.88525   0.00000   0.00004  -0.00010  -0.00006   1.88519
   A147       1.94288  -0.00000  -0.00005   0.00004  -0.00001   1.94288
   A148       1.96187   0.00001   0.00005  -0.00003   0.00002   1.96189
   A149       1.87254  -0.00001  -0.00009   0.00013   0.00003   1.87257
   A150       1.89388   0.00000   0.00005  -0.00008  -0.00003   1.89385
   A151       1.89780   0.00000   0.00003  -0.00004  -0.00001   1.89779
   A152       1.89332   0.00000   0.00001  -0.00001   0.00000   1.89332
   A153       1.92382   0.00000  -0.00004   0.00004  -0.00000   1.92382
   A154       1.91391   0.00000   0.00002  -0.00001   0.00002   1.91393
   A155       1.94509  -0.00000  -0.00002  -0.00013  -0.00015   1.94494
   A156       1.89216   0.00000   0.00002   0.00012   0.00014   1.89230
   A157       1.89378   0.00000   0.00000   0.00010   0.00010   1.89388
   A158       1.89401   0.00000   0.00002  -0.00011  -0.00010   1.89392
    D1        2.52190  -0.00000   0.00036   0.00038   0.00074   2.52264
    D2        0.40099  -0.00000   0.00016   0.00070   0.00086   0.40185
    D3       -1.71623   0.00000   0.00032   0.00078   0.00110  -1.71514
    D4        0.96603  -0.00000   0.00016  -0.00050  -0.00034   0.96569
    D5       -1.19330  -0.00000   0.00009   0.00008   0.00016  -1.19313
    D6        3.05244   0.00000   0.00011  -0.00012  -0.00001   3.05243
    D7       -2.91103   0.00000  -0.00011   0.00034   0.00023  -2.91080
    D8        0.29055  -0.00000   0.00045  -0.00057  -0.00012   0.29042
    D9        1.66677   0.00000  -0.00034   0.00006  -0.00028   1.66649
   D10       -0.51624   0.00000  -0.00031   0.00009  -0.00022  -0.51646
   D11       -2.58155   0.00000  -0.00025  -0.00012  -0.00037  -2.58192
   D12       -2.58980  -0.00000  -0.00120  -0.00008  -0.00128  -2.59109
   D13        1.44471   0.00000  -0.00109  -0.00055  -0.00163   1.44308
   D14       -0.60372  -0.00001  -0.00117  -0.00005  -0.00122  -0.60494
   D15        1.03717  -0.00000   0.00001  -0.00067  -0.00066   1.03651
   D16       -1.09171  -0.00001  -0.00006  -0.00057  -0.00063  -1.09234
   D17        3.11157  -0.00001  -0.00004  -0.00062  -0.00067   3.11091
   D18        3.13879   0.00000  -0.00011  -0.00029  -0.00041   3.13838
   D19       -1.06545   0.00001   0.00005  -0.00031  -0.00026  -1.06571
   D20        1.03173   0.00001  -0.00004  -0.00034  -0.00038   1.03136
   D21       -1.60722  -0.00001   0.00179  -0.00424  -0.00245  -1.60966
   D22        0.34063   0.00001   0.00182  -0.00436  -0.00254   0.33809
   D23        2.40561  -0.00000   0.00169  -0.00417  -0.00247   2.40314
   D24       -3.11276   0.00001   0.01150  -0.01720  -0.00570  -3.11847
   D25        1.07902  -0.00001   0.01172  -0.01761  -0.00590   1.07313
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   D83        2.71281   0.00000   0.00010   0.00009   0.00019   2.71299
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   D88       -1.25220   0.00001   0.00006   0.00049   0.00055  -1.25165
   D89        2.86337   0.00001   0.00013   0.00043   0.00056   2.86393
   D90       -1.19077  -0.00001   0.00001   0.00022   0.00023  -1.19055
   D91        2.91208  -0.00001   0.00001   0.00048   0.00048   2.91256
   D92        0.74446  -0.00000   0.00008   0.00041   0.00049   0.74496
   D93        2.90987  -0.00001  -0.00003   0.00050   0.00047   2.91034
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   D95        0.81671  -0.00000  -0.00002   0.00081   0.00078   0.81749
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   D123      -1.11011  -0.00000   0.00027  -0.00042  -0.00015  -1.11025
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   D242       2.28255  -0.00000   0.00006  -0.00120  -0.00115   2.28140
   D243      -0.45541   0.00000  -0.00024   0.00048   0.00024  -0.45517
   D244      -2.52936   0.00000  -0.00014   0.00028   0.00014  -2.52922
   D245       1.62381   0.00000  -0.00025   0.00044   0.00019   1.62400
   D246      -2.59574   0.00000  -0.00027   0.00056   0.00029  -2.59545
   D247       1.61349   0.00000  -0.00017   0.00037   0.00019   1.61369
   D248      -0.51653  -0.00000  -0.00028   0.00053   0.00024  -0.51628
   D249       1.62442   0.00000  -0.00027   0.00086   0.00059   1.62501
   D250      -0.44953   0.00000  -0.00018   0.00067   0.00050  -0.44903
   D251      -2.57955   0.00000  -0.00028   0.00083   0.00055  -2.57900
   D252      -1.75768  -0.00001  -0.00050   0.00085   0.00035  -1.75733
   D253       0.33023  -0.00000  -0.00047   0.00086   0.00039   0.33062
   D254       2.44645  -0.00000  -0.00048   0.00121   0.00073   2.44718
   D255       2.55878  -0.00000  -0.00040   0.00081   0.00041   2.55919
   D256      -1.63650   0.00000  -0.00037   0.00082   0.00045  -1.63605
   D257       0.47973   0.00000  -0.00038   0.00117   0.00079   0.48051
   D258       0.39625  -0.00000  -0.00048   0.00107   0.00059   0.39684
   D259       2.48416  -0.00000  -0.00044   0.00108   0.00063   2.48479
   D260      -1.68280   0.00000  -0.00045   0.00142   0.00097  -1.68183
         Item               Value     Threshold  Converged?
 Maximum Force            0.000031     0.000450     YES
 RMS     Force            0.000007     0.000300     YES
 Maximum Displacement     0.019273     0.001800     NO 
 RMS     Displacement     0.001781     0.001200     NO 
 Predicted change in Energy=-1.774914D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C25H39NO9
 Framework group  C1[X(C25H39NO9)]
 Deg. of freedom   216
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -0.334623   -2.498008    1.485994
      2          1           0       -0.975198   -3.086767    1.045463
      3          8           0        5.279255   -1.106875   -0.811286
      4          1           0        5.379254   -0.908228    0.137628
      5          8           0        2.179084    0.661525    1.609625
      6          8           0        0.784473    3.386757   -0.188195
      7          8           0       -1.771267   -2.589910   -0.713772
      8          1           0       -0.996591   -2.770150   -1.278300
      9          8           0        0.861841   -2.525669   -1.211452
     10          8           0       -4.645015    0.317464    1.202311
     11          8           0       -3.874530   -0.507018   -1.894045
     12          8           0        4.188893   -0.208334    1.562144
     13          7           0       -0.063996   -0.187206    1.519385
     14          6           0       -2.805661   -1.050249    0.703960
     15          1           0       -3.618484   -1.574662    0.187871
     16          1           0       -2.689013   -1.525380    1.688481
     17          6           0        0.784045    1.005894   -0.419341
     18          6           0       -0.429639   -0.229218    2.930856
     19          1           0       -1.340421   -0.832238    3.036628
     20          1           0       -0.702128    0.801928    3.219449
     21          6           0       -2.810306    0.358428   -1.648690
     22          1           0       -2.677216    1.016725   -2.534514
     23          6           0        3.183759    0.097959    0.954736
     24          6           0        2.959663    2.454231   -0.673607
     25          1           0        3.194711    2.617879    0.390732
     26          1           0        3.326246    3.340718   -1.217076
     27          6           0       -0.244276   -1.359696    0.669255
     28          6           0       -1.562387   -1.285817   -0.168220
     29          6           0       -0.650721    1.046654   -1.020432
     30          1           0       -0.488972    1.450407   -2.032672
     31          6           0        0.781561    0.850473    1.101580
     32          1           0        0.512286    1.783560    1.610170
     33          6           0        3.061167   -0.069696   -0.559179
     34          6           0        1.025734   -1.527526   -0.220528
     35          1           0        1.768320   -1.887524    0.512090
     36          6           0       -1.686274    1.983069   -0.330304
     37          1           0       -1.424029    2.216256    0.710089
     38          1           0       -1.738526    2.945633   -0.859599
     39          6           0        3.638243    1.204968   -1.203448
     40          1           0        4.723012    1.236956   -1.026164
     41          1           0        3.491790    1.122844   -2.296322
     42          6           0       -3.026822    1.237297   -0.412828
     43          1           0       -3.873989    1.925153   -0.554416
     44          6           0        1.565040   -0.238441   -0.899881
     45          1           0        1.456431   -0.359521   -1.989738
     46          6           0       -3.277625    0.391424    0.860636
     47          1           0       -2.740303    0.873759    1.700650
     48          6           0        3.906062   -1.277254   -1.021756
     49          1           0        3.556898   -2.197691   -0.519855
     50          1           0        3.750909   -1.412047   -2.105630
     51          6           0        1.451358    2.345462   -0.857549
     52          1           0        1.259161    2.425379   -1.946649
     53          6           0       -1.432174   -0.258304   -1.308842
     54          1           0       -0.982308   -0.773688   -2.171367
     55          6           0       -3.745336   -1.271881   -3.059214
     56          1           0       -4.702595   -1.792072   -3.219130
     57          1           0       -2.943068   -2.027108   -2.965028
     58          1           0       -3.536140   -0.632024   -3.941376
     59          6           0        1.277930   -3.834572   -0.877998
     60          1           0        1.098134   -4.458056   -1.766345
     61          1           0        0.716659   -4.243370   -0.021880
     62          1           0        2.356124   -3.859517   -0.639220
     63          6           0       -5.138963    1.440007    1.870335
     64          1           0       -6.198720    1.248525    2.101247
     65          1           0       -5.078383    2.362585    1.257791
     66          1           0       -4.594068    1.622155    2.820054
     67          6           0        0.712308    4.601796   -0.877155
     68          1           0        0.187384    4.484763   -1.847114
     69          1           0        1.711775    5.038434   -1.068751
     70          1           0        0.140789    5.301212   -0.247973
     71          6           0        0.640246   -0.764144    3.882092
     72          1           0        0.921873   -1.791051    3.599771
     73          1           0        0.245417   -0.781576    4.913304
     74          1           0        1.544469   -0.136376    3.864547
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.1879380           0.1082215           0.0972692
 Standard basis: def2SVPP (5D, 7F)
 There are   603 symmetry adapted cartesian basis functions of A   symmetry.
 There are   568 symmetry adapted basis functions of A   symmetry.
   568 basis functions,  1031 primitive gaussians,   603 cartesian basis functions
   134 alpha electrons      134 beta electrons
       nuclear repulsion energy      4768.3790827193 Hartrees.
 NAtoms=   74 NActive=   74 NUniq=   74 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Nuclear repulsion after empirical dispersion term =     4768.2822021752 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : C-PCM.
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : On-the-fly selection.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   74.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Chloroform, Eps=   4.711300 Eps(inf)=   2.090627
 ------------------------------------------------------------------------------
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   41616 NPrTT=  166748 LenC2=   38213 LenP2D=  100308.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   568 RedAO= T EigKep=  3.08D-04  NBF=   568
 NBsUse=   568 1.00D-06 EigRej= -1.00D+00 NBFU=   568
 Initial guess from the checkpoint file:  "checkpoint.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000167   -0.000046    0.000089 Ang=   0.02 deg.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Inv3:  Mode=1 IEnd=    42751875.
 Iteration    1 A*A^-1 deviation from unit magnitude is 1.03D-14 for   3774.
 Iteration    1 A*A^-1 deviation from orthogonality  is 3.77D-15 for   3745    377.
 Iteration    1 A^-1*A deviation from unit magnitude is 1.03D-14 for   3774.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.66D-15 for   3387    509.
 Error on total polarization charges =  0.00896
 SCF Done:  E(RwB97XD) =  -1706.07877380     A.U. after    8 cycles
            NFock=  8  Conv=0.33D-08     -V/T= 2.0094
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   41616 NPrTT=  166748 LenC2=   38213 LenP2D=  100308.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8           0.000003644    0.000085967   -0.000014250
      2        1           0.000019461    0.000010597    0.000019108
      3        8          -0.000014061   -0.000031917    0.000014933
      4        1           0.000003613    0.000002370   -0.000040084
      5        8           0.000040406   -0.000010056    0.000049641
      6        8          -0.000018709    0.000092811    0.000026364
      7        8          -0.000074854   -0.000074415    0.000004582
      8        1           0.000020342    0.000074939    0.000011069
      9        8           0.000007722   -0.000157628   -0.000083281
     10        8          -0.000024116    0.000021502   -0.000053476
     11        8           0.000035305    0.000036742    0.000022806
     12        8          -0.000016767    0.000002542    0.000038696
     13        7           0.000013078   -0.000013672   -0.000018770
     14        6           0.000066317    0.000050761    0.000031172
     15        1          -0.000022834   -0.000017871    0.000003247
     16        1           0.000001441    0.000029695    0.000004448
     17        6           0.000024039    0.000025164    0.000052830
     18        6           0.000054100   -0.000006739    0.000039258
     19        1          -0.000029009   -0.000004904   -0.000000402
     20        1          -0.000006637    0.000007294   -0.000000663
     21        6          -0.000026123   -0.000028144    0.000055824
     22        1          -0.000001105    0.000021396   -0.000000798
     23        6           0.000041286    0.000000145   -0.000057962
     24        6           0.000031825    0.000052130    0.000025953
     25        1          -0.000012373    0.000005812   -0.000011119
     26        1          -0.000023948    0.000008639   -0.000018290
     27        6           0.000018369   -0.000036948    0.000001892
     28        6           0.000044421   -0.000041551   -0.000022960
     29        6           0.000020634   -0.000000177   -0.000042973
     30        1          -0.000012095    0.000035985    0.000005225
     31        6          -0.000027040   -0.000010146   -0.000025622
     32        1          -0.000019247   -0.000017460    0.000009305
     33        6           0.000011551   -0.000005500    0.000014845
     34        6          -0.000067579    0.000046221    0.000056717
     35        1           0.000042526   -0.000004976   -0.000026431
     36        6           0.000016055    0.000030662    0.000067268
     37        1           0.000008003   -0.000022122   -0.000025041
     38        1           0.000000670   -0.000018548   -0.000003766
     39        6          -0.000000611   -0.000009082   -0.000036417
     40        1          -0.000001622   -0.000000732    0.000004343
     41        1          -0.000004919    0.000013466    0.000012330
     42        6           0.000003733   -0.000012557   -0.000038602
     43        1          -0.000013612    0.000001379   -0.000012445
     44        6          -0.000029615   -0.000039952   -0.000047384
     45        1          -0.000021028   -0.000003760   -0.000012953
     46        6          -0.000018116   -0.000032448    0.000071894
     47        1          -0.000014237    0.000004292   -0.000074573
     48        6          -0.000006534    0.000001601   -0.000020125
     49        1           0.000010159   -0.000024375   -0.000012895
     50        1          -0.000006835    0.000004437    0.000016042
     51        6          -0.000037878   -0.000087180   -0.000062056
     52        1          -0.000006037    0.000044118   -0.000011876
     53        6           0.000036041   -0.000044584    0.000004553
     54        1          -0.000008744    0.000012880    0.000019407
     55        6          -0.000028975   -0.000034178   -0.000062461
     56        1           0.000002638    0.000002174    0.000011277
     57        1           0.000020911    0.000000704    0.000007060
     58        1           0.000013521   -0.000001467    0.000008779
     59        6          -0.000065441    0.000038693    0.000081936
     60        1           0.000074571   -0.000035947    0.000015874
     61        1          -0.000038367   -0.000008967   -0.000001259
     62        1           0.000005900    0.000034227   -0.000005939
     63        6           0.000033588    0.000000116    0.000055332
     64        1          -0.000004333   -0.000000060   -0.000010440
     65        1          -0.000002219    0.000002938   -0.000001260
     66        1          -0.000004251   -0.000000761   -0.000008564
     67        6           0.000018479   -0.000054298    0.000002938
     68        1          -0.000009027    0.000008359    0.000009407
     69        1           0.000011253    0.000009968    0.000005169
     70        1          -0.000007081    0.000008504   -0.000002680
     71        6          -0.000015895    0.000045942    0.000011977
     72        1          -0.000004865   -0.000001577    0.000004158
     73        1          -0.000005650    0.000005826   -0.000021382
     74        1          -0.000003215    0.000013701   -0.000008459
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000157628 RMS     0.000032466

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000134069 RMS     0.000021339
 Search for a local minimum.
 Step number  41 out of a maximum of  444
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    8    9   10   11   12
                                                     13   14   15   16   17
                                                     18   19   20   21   22
                                                     23   24   25   26   27
                                                     28   29   30   31   32
                                                     33   34   35   36   37
                                                     38   39   40   41
 DE=  8.40D-07 DEPred=-1.77D-07 R=-4.73D+00
 Trust test=-4.73D+00 RLast= 1.60D-02 DXMaxT set to 5.00D-02
 ITU= -1  0  0  1 -1  1 -1 -1  0 -1  1 -1  0  1 -1  0  0  1  0  0
 ITU= -1  0  0  0  0  1  1  1  1  0  1  0  1  1  0  1  1  0  0  1
 ITU=  0
     Eigenvalues ---    0.00001   0.00300   0.00310   0.00441   0.00595
     Eigenvalues ---    0.00608   0.00640   0.00690   0.00711   0.00901
     Eigenvalues ---    0.01017   0.01102   0.01223   0.01258   0.01278
     Eigenvalues ---    0.01390   0.01416   0.01445   0.01482   0.01530
     Eigenvalues ---    0.01540   0.01663   0.01885   0.02178   0.02394
     Eigenvalues ---    0.02434   0.02468   0.02699   0.03118   0.03145
     Eigenvalues ---    0.03284   0.03349   0.03772   0.03831   0.04024
     Eigenvalues ---    0.04084   0.04177   0.04229   0.04356   0.04425
     Eigenvalues ---    0.04545   0.04604   0.04719   0.04749   0.04795
     Eigenvalues ---    0.04849   0.04992   0.05028   0.05216   0.05315
     Eigenvalues ---    0.05326   0.05349   0.05396   0.05439   0.05516
     Eigenvalues ---    0.05588   0.05603   0.05698   0.05763   0.05824
     Eigenvalues ---    0.05892   0.05959   0.06224   0.06535   0.06608
     Eigenvalues ---    0.06861   0.07017   0.07150   0.07217   0.07340
     Eigenvalues ---    0.07534   0.07840   0.07872   0.07975   0.08086
     Eigenvalues ---    0.08228   0.08371   0.08572   0.08900   0.09035
     Eigenvalues ---    0.09148   0.09815   0.09926   0.09937   0.09991
     Eigenvalues ---    0.10004   0.10092   0.10309   0.10393   0.10433
     Eigenvalues ---    0.10492   0.10497   0.10729   0.10796   0.10958
     Eigenvalues ---    0.11321   0.11652   0.11836   0.12204   0.12581
     Eigenvalues ---    0.13046   0.13297   0.14169   0.14542   0.14961
     Eigenvalues ---    0.15065   0.15731   0.15862   0.15962   0.15984
     Eigenvalues ---    0.15991   0.15997   0.16001   0.16005   0.16008
     Eigenvalues ---    0.16010   0.16121   0.16151   0.16285   0.16362
     Eigenvalues ---    0.16385   0.16519   0.17317   0.17959   0.18182
     Eigenvalues ---    0.18292   0.18775   0.19309   0.20403   0.21682
     Eigenvalues ---    0.22141   0.23169   0.23338   0.24119   0.24238
     Eigenvalues ---    0.24675   0.24897   0.25112   0.25310   0.25687
     Eigenvalues ---    0.25899   0.26054   0.26120   0.26186   0.26514
     Eigenvalues ---    0.26819   0.27293   0.27662   0.28134   0.28351
     Eigenvalues ---    0.28559   0.28780   0.28984   0.29520   0.29665
     Eigenvalues ---    0.30076   0.30358   0.31870   0.32704   0.33924
     Eigenvalues ---    0.35298   0.37022   0.37538   0.37896   0.39595
     Eigenvalues ---    0.40027   0.40571   0.41122   0.41679   0.42215
     Eigenvalues ---    0.42506   0.42556   0.42736   0.43486   0.44811
     Eigenvalues ---    0.46246   0.50939   0.51142   0.51304   0.51361
     Eigenvalues ---    0.51380   0.51385   0.51400   0.51453   0.51643
     Eigenvalues ---    0.53012   0.53245   0.53343   0.53358   0.53366
     Eigenvalues ---    0.53387   0.53410   0.53420   0.53433   0.53590
     Eigenvalues ---    0.53703   0.54008   0.54280   0.54571   0.55119
     Eigenvalues ---    0.55408   0.55426   0.55433   0.55458   0.55475
     Eigenvalues ---    0.55500   0.55500   0.55543   0.55591   0.55634
     Eigenvalues ---    0.55700   0.55914   0.65115   0.96730   1.00553
     Eigenvalues ---    1.00907
 Eigenvalue     1 is   7.22D-06 Eigenvector:
                          D26       D25       D24       D22       D21
   1                   -0.56139  -0.55979  -0.55572  -0.10495  -0.10309
                          D23      D234      D235      D236       D19
   1                   -0.09316  -0.04414  -0.04068  -0.03742   0.03658
 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:    41   40   39   38   37   36   35   34   33   32
 RFO step:  Lambda=-2.22487338D-06.
 DIIS inversion failure, remove point  10.
 DIIS inversion failure, remove point   9.
 DIIS inversion failure, remove point   8.
 RFO-DIIS uses    7 points instead of   10
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did     4 forward-backward iterations
 DidBck=T Rises=T En-DIIS coefs:    0.28180    0.35198    0.27155    0.09467    0.00000
                  En-DIIS coefs:    0.00000    0.00000    0.00000    0.00000    0.00000
 Iteration  1 RMS(Cart)=  0.00318909 RMS(Int)=  0.00002914
 Iteration  2 RMS(Cart)=  0.00003018 RMS(Int)=  0.00000003
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000003
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.84289  -0.00001  -0.00003  -0.00002  -0.00004   1.84284
    R2        2.65301   0.00007   0.00014   0.00019   0.00033   2.65335
    R3        1.84178  -0.00003  -0.00008  -0.00009  -0.00017   1.84161
    R4        2.64493   0.00001   0.00004  -0.00003   0.00000   2.64494
    R5        2.50405   0.00002   0.00013  -0.00003   0.00010   2.50416
    R6        2.83262  -0.00002   0.00001   0.00008   0.00008   2.83271
    R7        2.65711   0.00004   0.00019  -0.00005   0.00014   2.65725
    R8        2.64305   0.00004   0.00010  -0.00001   0.00009   2.64314
    R9        1.84314  -0.00007  -0.00009  -0.00006  -0.00015   1.84299
   R10        2.70034  -0.00000  -0.00001  -0.00003  -0.00004   2.70030
   R11        2.67587   0.00001   0.00013   0.00003   0.00016   2.67603
   R12        2.67084  -0.00001   0.00002   0.00031   0.00033   2.67117
   R13        2.66710   0.00002   0.00003   0.00001   0.00004   2.66714
   R14        2.63909   0.00004   0.00012  -0.00003   0.00009   2.63919
   R15        2.63328   0.00003   0.00009  -0.00002   0.00008   2.63336
   R16        2.64516   0.00005   0.00013  -0.00003   0.00010   2.64526
   R17        2.29355   0.00003   0.00001   0.00003   0.00004   2.29359
   R18        2.75648   0.00007   0.00006   0.00002   0.00008   2.75656
   R19        2.75793   0.00001   0.00001  -0.00005  -0.00004   2.75790
   R20        2.64987   0.00002  -0.00004  -0.00001  -0.00005   2.64981
   R21        2.07185  -0.00002  -0.00004   0.00002  -0.00002   2.07183
   R22        2.07753   0.00003   0.00007  -0.00000   0.00007   2.07760
   R23        2.90423   0.00005   0.00012   0.00003   0.00015   2.90438
   R24        2.88189  -0.00004  -0.00012  -0.00006  -0.00018   2.88171
   R25        2.94065   0.00003   0.00003  -0.00000   0.00003   2.94068
   R26        2.88910   0.00000  -0.00009   0.00001  -0.00008   2.88902
   R27        2.92098   0.00003   0.00016   0.00006   0.00022   2.92120
   R28        2.94687  -0.00007  -0.00006  -0.00004  -0.00011   2.94676
   R29        2.07384  -0.00002  -0.00003   0.00001  -0.00003   2.07381
   R30        2.08795  -0.00000  -0.00003   0.00001  -0.00002   2.08793
   R31        2.88804   0.00004   0.00011  -0.00003   0.00008   2.88812
   R32        2.10070  -0.00002  -0.00006   0.00002  -0.00004   2.10067
   R33        2.89483  -0.00003  -0.00010  -0.00001  -0.00010   2.89472
   R34        2.92456   0.00000  -0.00007   0.00001  -0.00006   2.92450
   R35        2.88768   0.00001  -0.00003   0.00007   0.00004   2.88772
   R36        2.08286  -0.00000  -0.00003   0.00001  -0.00002   2.08284
   R37        2.08350  -0.00002  -0.00004   0.00001  -0.00003   2.08348
   R38        2.86707  -0.00001  -0.00002  -0.00010  -0.00013   2.86695
   R39        2.87875  -0.00002  -0.00016  -0.00000  -0.00016   2.87858
   R40        2.95441   0.00001   0.00005   0.00023   0.00028   2.95469
   R41        2.94749   0.00011   0.00025   0.00034   0.00059   2.94808
   R42        2.91150   0.00001   0.00002  -0.00008  -0.00005   2.91145
   R43        2.08197  -0.00004  -0.00009   0.00001  -0.00009   2.08188
   R44        2.94307   0.00002   0.00014  -0.00009   0.00005   2.94312
   R45        2.92558  -0.00003  -0.00010  -0.00005  -0.00015   2.92542
   R46        2.07166  -0.00000  -0.00001   0.00000  -0.00000   2.07166
   R47        2.91096  -0.00004  -0.00008  -0.00001  -0.00008   2.91087
   R48        2.91713  -0.00003  -0.00011   0.00008  -0.00003   2.91710
   R49        2.91901   0.00004  -0.00001   0.00003   0.00002   2.91903
   R50        2.08536  -0.00005  -0.00013  -0.00001  -0.00014   2.08521
   R51        2.93615  -0.00004   0.00002   0.00002   0.00004   2.93619
   R52        2.07489  -0.00004  -0.00010   0.00001  -0.00009   2.07480
   R53        2.07820   0.00001   0.00004   0.00001   0.00005   2.07825
   R54        2.90309   0.00001   0.00002  -0.00005  -0.00002   2.90306
   R55        2.07799   0.00000   0.00001   0.00000   0.00002   2.07801
   R56        2.08946  -0.00002  -0.00004   0.00001  -0.00004   2.08943
   R57        2.07946  -0.00002  -0.00004   0.00000  -0.00003   2.07943
   R58        2.92762   0.00000   0.00004  -0.00005  -0.00000   2.92762
   R59        2.08234   0.00001   0.00001   0.00003   0.00003   2.08237
   R60        2.09324  -0.00006  -0.00018   0.00001  -0.00017   2.09306
   R61        2.08815  -0.00002  -0.00008  -0.00003  -0.00011   2.08804
   R62        2.08472  -0.00002  -0.00004   0.00003  -0.00001   2.08471
   R63        2.09535  -0.00002  -0.00012   0.00001  -0.00011   2.09524
   R64        2.08037  -0.00002  -0.00004  -0.00000  -0.00004   2.08033
   R65        2.08086  -0.00000  -0.00001   0.00000  -0.00001   2.08085
   R66        2.08973  -0.00002  -0.00005   0.00001  -0.00004   2.08969
   R67        2.09699   0.00000  -0.00000   0.00003   0.00003   2.09702
   R68        2.07889  -0.00001   0.00000   0.00002   0.00002   2.07891
   R69        2.08306  -0.00001  -0.00002  -0.00009  -0.00011   2.08295
   R70        2.08739  -0.00002  -0.00005  -0.00005  -0.00010   2.08729
   R71        2.08133  -0.00000  -0.00000   0.00001   0.00001   2.08134
   R72        2.09583  -0.00000  -0.00002   0.00003   0.00001   2.09584
   R73        2.09756  -0.00001  -0.00002   0.00003   0.00001   2.09757
   R74        2.09586  -0.00001  -0.00004   0.00001  -0.00003   2.09583
   R75        2.09265  -0.00001  -0.00003   0.00004   0.00001   2.09266
   R76        2.08015  -0.00000  -0.00001   0.00001   0.00000   2.08015
   R77        2.08175  -0.00000  -0.00002  -0.00001  -0.00002   2.08173
   R78        2.08692  -0.00000  -0.00002   0.00001  -0.00001   2.08691
   R79        2.08043  -0.00001   0.00001   0.00001   0.00002   2.08045
    A1        1.84313  -0.00000  -0.00005   0.00020   0.00016   1.84329
    A2        1.84614  -0.00003   0.00001   0.00002   0.00003   1.84617
    A3        2.20556  -0.00001   0.00002   0.00007   0.00008   2.20565
    A4        2.01898   0.00000  -0.00013   0.00003  -0.00010   2.01888
    A5        1.84785   0.00004   0.00020   0.00001   0.00021   1.84806
    A6        2.04163  -0.00009  -0.00025  -0.00067  -0.00092   2.04071
    A7        2.00022   0.00000  -0.00006   0.00006   0.00000   2.00023
    A8        1.99923   0.00001  -0.00005   0.00001  -0.00004   1.99918
    A9        2.10546  -0.00004  -0.00003   0.00012   0.00009   2.10556
   A10        2.04967   0.00006   0.00013  -0.00002   0.00012   2.04979
   A11        2.08914  -0.00001  -0.00010  -0.00006  -0.00016   2.08898
   A12        1.86867  -0.00000   0.00009  -0.00010  -0.00001   1.86866
   A13        1.83309  -0.00002  -0.00017  -0.00018  -0.00035   1.83274
   A14        1.84532   0.00002   0.00026  -0.00012   0.00015   1.84547
   A15        1.93493   0.00002   0.00014   0.00013   0.00027   1.93520
   A16        1.92772  -0.00001  -0.00003   0.00010   0.00007   1.92779
   A17        2.04156  -0.00000  -0.00027   0.00011  -0.00016   2.04139
   A18        1.96648   0.00001   0.00015   0.00014   0.00029   1.96677
   A19        1.94643   0.00001  -0.00005   0.00004  -0.00001   1.94641
   A20        1.83745  -0.00000   0.00003  -0.00014  -0.00012   1.83734
   A21        1.80108   0.00001  -0.00002   0.00002  -0.00001   1.80108
   A22        1.94720  -0.00002  -0.00022  -0.00005  -0.00027   1.94693
   A23        1.96921  -0.00001   0.00011   0.00001   0.00012   1.96933
   A24        1.89349  -0.00003  -0.00012   0.00001  -0.00011   1.89339
   A25        1.86260  -0.00001   0.00007   0.00015   0.00022   1.86282
   A26        2.02292   0.00007   0.00009   0.00000   0.00009   2.02302
   A27        1.85767   0.00002   0.00015  -0.00003   0.00012   1.85779
   A28        1.90570  -0.00005  -0.00022  -0.00012  -0.00034   1.90535
   A29        1.91424  -0.00001   0.00004  -0.00001   0.00004   1.91427
   A30        1.89538  -0.00001  -0.00009   0.00005  -0.00004   1.89534
   A31        1.97189  -0.00002  -0.00004  -0.00007  -0.00011   1.97178
   A32        2.06150   0.00002   0.00011  -0.00006   0.00005   2.06155
   A33        1.89658  -0.00000  -0.00003  -0.00000  -0.00004   1.89654
   A34        1.88006   0.00000   0.00006   0.00005   0.00010   1.88017
   A35        1.74907   0.00001  -0.00000   0.00004   0.00004   1.74911
   A36        2.08048  -0.00003  -0.00005  -0.00003  -0.00008   2.08040
   A37        2.06630   0.00001  -0.00002   0.00003   0.00001   2.06631
   A38        2.13479   0.00002   0.00004   0.00002   0.00006   2.13485
   A39        1.86054   0.00001   0.00012  -0.00006   0.00007   1.86061
   A40        1.94347  -0.00000  -0.00007   0.00002  -0.00004   1.94342
   A41        1.91595   0.00000   0.00003   0.00010   0.00012   1.91608
   A42        1.91899  -0.00002  -0.00010  -0.00003  -0.00013   1.91886
   A43        1.90402   0.00001   0.00012  -0.00006   0.00005   1.90407
   A44        1.91971   0.00000  -0.00009   0.00003  -0.00006   1.91965
   A45        1.89702  -0.00002  -0.00018   0.00009  -0.00010   1.89692
   A46        1.87097  -0.00003  -0.00012  -0.00018  -0.00030   1.87067
   A47        1.87238   0.00005   0.00028   0.00000   0.00028   1.87266
   A48        1.95866   0.00001   0.00018   0.00002   0.00020   1.95886
   A49        1.89459  -0.00001  -0.00017   0.00009  -0.00008   1.89451
   A50        1.96708  -0.00000   0.00002  -0.00002  -0.00000   1.96708
   A51        1.81141   0.00000   0.00011  -0.00022  -0.00011   1.81130
   A52        1.85941  -0.00003  -0.00024  -0.00002  -0.00026   1.85915
   A53        1.91596   0.00003   0.00006   0.00013   0.00019   1.91615
   A54        1.96632   0.00001  -0.00003   0.00017   0.00014   1.96646
   A55        1.96740  -0.00001  -0.00004  -0.00002  -0.00006   1.96734
   A56        1.93567   0.00001   0.00013  -0.00005   0.00008   1.93575
   A57        1.80198  -0.00001  -0.00009  -0.00005  -0.00013   1.80185
   A58        2.04614   0.00001   0.00007  -0.00003   0.00004   2.04618
   A59        2.11213  -0.00000  -0.00001   0.00010   0.00008   2.11222
   A60        1.85918  -0.00000   0.00000  -0.00009  -0.00008   1.85910
   A61        1.78426  -0.00000  -0.00007  -0.00010  -0.00017   1.78410
   A62        1.82734   0.00001   0.00006   0.00011   0.00018   1.82751
   A63        1.94758   0.00003   0.00013   0.00008   0.00021   1.94779
   A64        1.92674  -0.00001  -0.00003   0.00001  -0.00002   1.92672
   A65        1.75082  -0.00002  -0.00013   0.00010  -0.00003   1.75079
   A66        1.95263  -0.00001  -0.00003   0.00002  -0.00001   1.95261
   A67        1.92145   0.00000   0.00013  -0.00018  -0.00005   1.92140
   A68        1.95562  -0.00000  -0.00007  -0.00002  -0.00009   1.95552
   A69        1.86871  -0.00001   0.00003  -0.00004  -0.00001   1.86869
   A70        1.88431  -0.00001  -0.00022   0.00009  -0.00013   1.88419
   A71        1.91620   0.00005   0.00034   0.00015   0.00048   1.91668
   A72        1.94038   0.00001   0.00014  -0.00008   0.00005   1.94044
   A73        1.89308  -0.00002  -0.00019  -0.00021  -0.00039   1.89268
   A74        1.95905  -0.00002  -0.00008   0.00009   0.00001   1.95906
   A75        1.96148   0.00010   0.00030  -0.00056  -0.00025   1.96122
   A76        1.88864  -0.00001  -0.00005   0.00020   0.00015   1.88879
   A77        1.89550  -0.00009  -0.00039   0.00027  -0.00012   1.89538
   A78        1.77654  -0.00001  -0.00002   0.00020   0.00017   1.77672
   A79        2.02949  -0.00000  -0.00006  -0.00004  -0.00010   2.02939
   A80        1.90431   0.00002   0.00026  -0.00004   0.00022   1.90453
   A81        1.97009   0.00000   0.00001  -0.00002  -0.00001   1.97008
   A82        1.92260  -0.00000  -0.00014   0.00001  -0.00013   1.92247
   A83        1.83851  -0.00001  -0.00014  -0.00003  -0.00017   1.83835
   A84        1.85616  -0.00000   0.00011  -0.00001   0.00010   1.85627
   A85        1.94166   0.00001   0.00020   0.00005   0.00025   1.94191
   A86        1.93648   0.00001  -0.00005  -0.00000  -0.00006   1.93642
   A87        1.94737  -0.00002  -0.00005  -0.00005  -0.00009   1.94728
   A88        1.94010   0.00000   0.00002   0.00003   0.00005   1.94015
   A89        1.92526   0.00001   0.00002  -0.00000   0.00001   1.92528
   A90        1.90308   0.00001  -0.00004   0.00002  -0.00002   1.90307
   A91        1.87792   0.00001   0.00001   0.00002   0.00003   1.87795
   A92        1.86730  -0.00000   0.00004  -0.00002   0.00001   1.86731
   A93        1.77064   0.00000  -0.00004   0.00003  -0.00001   1.77063
   A94        1.94297  -0.00001  -0.00013   0.00004  -0.00009   1.94288
   A95        1.95281   0.00000   0.00005  -0.00004   0.00001   1.95282
   A96        1.95547  -0.00000   0.00011  -0.00001   0.00010   1.95557
   A97        1.94138   0.00000   0.00003   0.00002   0.00005   1.94143
   A98        1.89909   0.00000  -0.00002  -0.00004  -0.00006   1.89903
   A99        1.91037   0.00000   0.00001  -0.00004  -0.00003   1.91034
   A100       1.93541  -0.00001  -0.00009  -0.00011  -0.00020   1.93521
   A101       1.92424   0.00002   0.00022  -0.00009   0.00013   1.92438
   A102       1.90774   0.00001  -0.00011   0.00039   0.00028   1.90802
   A103       1.90268  -0.00002   0.00002  -0.00008  -0.00006   1.90262
   A104       1.88291   0.00000  -0.00005  -0.00007  -0.00012   1.88279
   A105       1.84956  -0.00002  -0.00004  -0.00012  -0.00016   1.84940
   A106       1.96541   0.00001   0.00004   0.00002   0.00006   1.96547
   A107       1.88515   0.00001   0.00012   0.00002   0.00014   1.88529
   A108       1.96232   0.00001   0.00004  -0.00002   0.00002   1.96234
   A109       1.91710  -0.00002  -0.00032   0.00003  -0.00029   1.91681
   A110       1.88292   0.00001   0.00015   0.00007   0.00022   1.88314
   A111       1.97843   0.00004   0.00005   0.00006   0.00010   1.97854
   A112       1.92103  -0.00001   0.00012  -0.00009   0.00003   1.92106
   A113       1.87612  -0.00002  -0.00007  -0.00000  -0.00007   1.87605
   A114       1.92019   0.00001   0.00014  -0.00002   0.00012   1.92031
   A115       1.88895  -0.00002  -0.00016   0.00001  -0.00015   1.88881
   A116       1.87553  -0.00000  -0.00010   0.00005  -0.00006   1.87547
   A117       1.87489  -0.00004  -0.00015   0.00002  -0.00013   1.87476
   A118       1.93825   0.00002  -0.00016  -0.00007  -0.00024   1.93801
   A119       1.90921   0.00002   0.00012  -0.00001   0.00011   1.90932
   A120       2.03879   0.00001  -0.00008   0.00007  -0.00001   2.03878
   A121       1.83771  -0.00001  -0.00001  -0.00009  -0.00010   1.83760
   A122       1.85988   0.00001   0.00031   0.00008   0.00039   1.86027
   A123       1.93166   0.00000   0.00008  -0.00002   0.00006   1.93171
   A124       1.72591   0.00000  -0.00004   0.00000  -0.00003   1.72588
   A125       1.95887   0.00001   0.00017   0.00017   0.00034   1.95921
   A126       2.05657  -0.00001  -0.00006  -0.00014  -0.00020   2.05637
   A127       1.87795  -0.00000  -0.00012  -0.00005  -0.00017   1.87778
   A128       1.91166  -0.00000  -0.00001   0.00006   0.00005   1.91172
   A129       1.87422  -0.00002  -0.00011   0.00008  -0.00003   1.87419
   A130       1.94899   0.00000  -0.00000   0.00001   0.00001   1.94900
   A131       1.94342  -0.00001  -0.00008  -0.00003  -0.00011   1.94331
   A132       1.89698   0.00001   0.00006  -0.00004   0.00002   1.89699
   A133       1.89740   0.00001   0.00003   0.00001   0.00004   1.89745
   A134       1.90153   0.00001   0.00010  -0.00002   0.00008   1.90161
   A135       1.86109  -0.00013  -0.00058  -0.00005  -0.00063   1.86046
   A136       1.95712   0.00006   0.00026  -0.00058  -0.00032   1.95680
   A137       1.93829   0.00004   0.00020  -0.00007   0.00012   1.93841
   A138       1.91109   0.00003   0.00007   0.00050   0.00056   1.91165
   A139       1.89789   0.00004   0.00028  -0.00009   0.00019   1.89808
   A140       1.89731  -0.00004  -0.00022   0.00032   0.00010   1.89741
   A141       1.87640  -0.00002  -0.00010   0.00009  -0.00001   1.87638
   A142       1.96615   0.00000  -0.00002  -0.00002  -0.00003   1.96611
   A143       1.94717  -0.00001  -0.00006  -0.00001  -0.00007   1.94710
   A144       1.88912   0.00001   0.00005  -0.00002   0.00003   1.88915
   A145       1.89810   0.00001   0.00007  -0.00000   0.00006   1.89816
   A146       1.88519   0.00001   0.00006  -0.00003   0.00003   1.88522
   A147       1.94288  -0.00000   0.00001  -0.00004  -0.00003   1.94284
   A148       1.96189   0.00002   0.00001  -0.00001  -0.00000   1.96188
   A149       1.87257  -0.00002  -0.00009   0.00011   0.00002   1.87259
   A150       1.89385   0.00000   0.00005  -0.00003   0.00002   1.89387
   A151       1.89779   0.00000   0.00002  -0.00002   0.00000   1.89779
   A152       1.89332  -0.00000   0.00000  -0.00000   0.00000   1.89333
   A153       1.92382   0.00001  -0.00001   0.00001   0.00000   1.92382
   A154       1.91393  -0.00000  -0.00002   0.00002   0.00000   1.91393
   A155       1.94494   0.00001   0.00010   0.00000   0.00010   1.94504
   A156       1.89230  -0.00001  -0.00009  -0.00003  -0.00012   1.89218
   A157       1.89388  -0.00001  -0.00006  -0.00002  -0.00008   1.89380
   A158       1.89392   0.00000   0.00008   0.00002   0.00009   1.89401
    D1        2.52264  -0.00003  -0.00045  -0.00011  -0.00055   2.52209
    D2        0.40185  -0.00001  -0.00049  -0.00007  -0.00056   0.40130
    D3       -1.71514  -0.00002  -0.00059   0.00005  -0.00054  -1.71568
    D4        0.96569   0.00003   0.00048   0.00022   0.00070   0.96639
    D5       -1.19313  -0.00000   0.00017   0.00027   0.00044  -1.19269
    D6        3.05243   0.00001   0.00027   0.00027   0.00054   3.05297
    D7       -2.91080  -0.00000  -0.00011  -0.00032  -0.00043  -2.91123
    D8        0.29042   0.00001   0.00033  -0.00065  -0.00032   0.29011
    D9        1.66649  -0.00000   0.00005   0.00048   0.00052   1.66701
   D10       -0.51646  -0.00001   0.00002   0.00038   0.00040  -0.51606
   D11       -2.58192   0.00001   0.00018   0.00036   0.00053  -2.58139
   D12       -2.59109   0.00001   0.00074   0.00024   0.00099  -2.59010
   D13        1.44308   0.00002   0.00107   0.00019   0.00126   1.44434
   D14       -0.60494  -0.00002   0.00072   0.00014   0.00086  -0.60408
   D15        1.03651   0.00000   0.00049  -0.00066  -0.00017   1.03633
   D16       -1.09234  -0.00001   0.00042  -0.00059  -0.00017  -1.09251
   D17        3.11091  -0.00001   0.00047  -0.00065  -0.00018   3.11073
   D18        3.13838   0.00002   0.00079   0.00151   0.00229   3.14067
   D19       -1.06571   0.00002   0.00070   0.00158   0.00228  -1.06343
   D20        1.03136   0.00002   0.00074   0.00159   0.00233   1.03369
   D21       -1.60966  -0.00003   0.00047  -0.00290  -0.00243  -1.61209
   D22        0.33809   0.00001   0.00057  -0.00284  -0.00227   0.33583
   D23        2.40314  -0.00002   0.00064  -0.00263  -0.00199   2.40115
   D24       -3.11847  -0.00001  -0.00013  -0.01847  -0.01860  -3.13707
   D25        1.07313   0.00001   0.00001  -0.01871  -0.01870   1.05443
   D26       -1.05348  -0.00002  -0.00003  -0.01865  -0.01868  -1.07217
   D27        2.73807  -0.00001   0.00008  -0.00003   0.00004   2.73811
   D28       -1.39295  -0.00001   0.00012  -0.00013  -0.00001  -1.39296
   D29        0.68442   0.00002   0.00041  -0.00001   0.00039   0.68482
   D30       -3.11681   0.00000  -0.00014  -0.00004  -0.00018  -3.11699
   D31        1.08662   0.00000  -0.00013  -0.00006  -0.00019   1.08643
   D32       -1.03717  -0.00000  -0.00016   0.00000  -0.00015  -1.03732
   D33        0.97573  -0.00001  -0.00059  -0.00027  -0.00086   0.97487
   D34        3.08113  -0.00002  -0.00072  -0.00029  -0.00101   3.08012
   D35       -1.17011  -0.00002  -0.00068  -0.00033  -0.00101  -1.17112
   D36       -2.99509  -0.00000  -0.00054  -0.00084  -0.00139  -2.99648
   D37        1.21015  -0.00000  -0.00054  -0.00085  -0.00139   1.20875
   D38       -0.91982  -0.00001  -0.00062  -0.00080  -0.00142  -0.92124
   D39       -0.65042   0.00001   0.00028  -0.00014   0.00014  -0.65028
   D40       -2.64583   0.00001   0.00013  -0.00018  -0.00006  -2.64589
   D41        1.49997  -0.00002  -0.00005  -0.00028  -0.00033   1.49964
   D42        2.78810  -0.00000   0.00028  -0.00028   0.00000   2.78810
   D43        0.79269  -0.00000   0.00012  -0.00032  -0.00020   0.79249
   D44       -1.34469  -0.00003  -0.00005  -0.00042  -0.00047  -1.34517
   D45       -0.34975   0.00002   0.00010   0.00009   0.00020  -0.34955
   D46        1.71649  -0.00002  -0.00006  -0.00006  -0.00012   1.71637
   D47       -2.38093  -0.00003  -0.00003  -0.00001  -0.00004  -2.38097
   D48        2.48826   0.00004   0.00014   0.00025   0.00039   2.48865
   D49       -1.72868   0.00000  -0.00002   0.00009   0.00007  -1.72861
   D50        0.45708  -0.00000   0.00001   0.00014   0.00015   0.45723
   D51        1.24079   0.00000   0.00036  -0.00013   0.00023   1.24102
   D52       -2.87392   0.00001   0.00040  -0.00004   0.00036  -2.87356
   D53       -0.68733   0.00000   0.00038  -0.00019   0.00019  -0.68714
   D54       -1.60676  -0.00000   0.00035  -0.00030   0.00004  -1.60672
   D55        0.56172   0.00001   0.00039  -0.00022   0.00017   0.56189
   D56        2.74831  -0.00000   0.00037  -0.00037   0.00000   2.74831
   D57       -0.57646  -0.00002  -0.00065  -0.00012  -0.00078  -0.57724
   D58       -2.58074   0.00002  -0.00042  -0.00005  -0.00047  -2.58122
   D59        1.49551   0.00001  -0.00054  -0.00011  -0.00065   1.49487
   D60        1.43609  -0.00002  -0.00057  -0.00027  -0.00084   1.43525
   D61       -0.56819   0.00001  -0.00034  -0.00020  -0.00054  -0.56873
   D62       -2.77512   0.00000  -0.00046  -0.00026  -0.00071  -2.77583
   D63       -2.61580  -0.00002  -0.00072   0.00009  -0.00063  -2.61643
   D64        1.66310   0.00001  -0.00048   0.00016  -0.00032   1.66278
   D65       -0.54382   0.00000  -0.00060   0.00010  -0.00050  -0.54432
   D66        0.70636   0.00001   0.00090   0.00001   0.00091   0.70727
   D67       -1.44774   0.00001   0.00085   0.00008   0.00094  -1.44681
   D68        2.73855   0.00000   0.00085  -0.00001   0.00084   2.73939
   D69       -1.30941   0.00001   0.00066   0.00014   0.00080  -1.30861
   D70        2.81967   0.00001   0.00062   0.00021   0.00083   2.82050
   D71        0.72278  -0.00000   0.00062   0.00011   0.00073   0.72351
   D72        2.73899  -0.00000   0.00072  -0.00023   0.00049   2.73948
   D73        0.58489  -0.00001   0.00068  -0.00016   0.00051   0.58540
   D74       -1.51200  -0.00001   0.00068  -0.00026   0.00042  -1.51158
   D75        2.86153  -0.00001   0.00005   0.00020   0.00025   2.86178
   D76        0.82422  -0.00000   0.00006   0.00036   0.00042   0.82465
   D77       -1.44427  -0.00002  -0.00011   0.00009  -0.00002  -1.44429
   D78       -1.40566   0.00002   0.00008   0.00034   0.00042  -1.40524
   D79        2.84022   0.00003   0.00010   0.00049   0.00059   2.84081
   D80        0.57172   0.00001  -0.00007   0.00022   0.00015   0.57187
   D81        0.73561   0.00001   0.00021   0.00027   0.00048   0.73609
   D82       -1.30170   0.00001   0.00023   0.00043   0.00066  -1.30104
   D83        2.71299  -0.00000   0.00005   0.00016   0.00021   2.71321
   D84        3.03010   0.00002  -0.00018   0.00012  -0.00006   3.03004
   D85        0.85002  -0.00001  -0.00030  -0.00001  -0.00031   0.84971
   D86       -1.31758  -0.00000  -0.00039   0.00023  -0.00016  -1.31775
   D87        0.92842   0.00000  -0.00018  -0.00001  -0.00019   0.92823
   D88       -1.25165  -0.00003  -0.00031  -0.00013  -0.00044  -1.25209
   D89        2.86393  -0.00003  -0.00040   0.00010  -0.00030   2.86363
   D90       -1.19055   0.00002  -0.00019   0.00000  -0.00019  -1.19074
   D91        2.91256  -0.00002  -0.00032  -0.00013  -0.00044   2.91212
   D92        0.74496  -0.00001  -0.00040   0.00011  -0.00029   0.74466
   D93        2.91034  -0.00002  -0.00031  -0.00022  -0.00053   2.90980
   D94       -1.26672  -0.00002  -0.00050   0.00017  -0.00033  -1.26705
   D95        0.81749  -0.00001  -0.00048  -0.00004  -0.00053   0.81696
   D96       -1.25752   0.00000  -0.00017  -0.00002  -0.00019  -1.25772
   D97        0.84860   0.00001  -0.00036   0.00036   0.00001   0.84861
   D98        2.93281   0.00002  -0.00034   0.00016  -0.00019   2.93263
   D99        0.84649  -0.00002  -0.00039  -0.00007  -0.00046   0.84603
   D100       2.95262  -0.00001  -0.00058   0.00032  -0.00026   2.95236
   D101      -1.24636   0.00000  -0.00056   0.00011  -0.00045  -1.24681
   D102       1.17869   0.00001   0.00034   0.00031   0.00065   1.17934
   D103      -2.91435   0.00000  -0.00006   0.00028   0.00022  -2.91414
   D104      -0.85500   0.00001   0.00028   0.00035   0.00063  -0.85437
   D105      -0.95969   0.00001   0.00027   0.00025   0.00052  -0.95917
   D106       1.23045  -0.00000  -0.00014   0.00022   0.00009   1.23053
   D107      -2.99338   0.00001   0.00020   0.00030   0.00050  -2.99289
   D108      -2.97793   0.00001   0.00037   0.00026   0.00063  -2.97730
   D109      -0.78779   0.00000  -0.00004   0.00023   0.00020  -0.78760
   D110       1.27156   0.00001   0.00030   0.00030   0.00061   1.27217
   D111      -1.02760   0.00002   0.00138   0.00028   0.00166  -1.02594
   D112      -3.10962   0.00003   0.00151   0.00030   0.00181  -3.10780
   D113       1.07626   0.00002   0.00137   0.00027   0.00163   1.07789
   D114       1.11638   0.00000   0.00111   0.00020   0.00131   1.11770
   D115      -0.96563   0.00001   0.00124   0.00023   0.00146  -0.96417
   D116      -3.06294   0.00000   0.00109   0.00019   0.00128  -3.06166
   D117      -3.13747  -0.00001   0.00119   0.00009   0.00128  -3.13619
   D118       1.06370  -0.00000   0.00132   0.00011   0.00143   1.06513
   D119      -1.03361  -0.00001   0.00117   0.00008   0.00125  -1.03236
   D120       3.06822   0.00002   0.00036  -0.00013   0.00023   3.06845
   D121      -1.13198   0.00001   0.00041  -0.00011   0.00031  -1.13168
   D122       0.99723   0.00001   0.00033  -0.00016   0.00017   0.99740
   D123      -1.11025  -0.00000   0.00020  -0.00012   0.00008  -1.11017
   D124       0.97273  -0.00000   0.00026  -0.00010   0.00016   0.97289
   D125       3.10194  -0.00001   0.00017  -0.00015   0.00003   3.10197
   D126       0.85825   0.00000   0.00025  -0.00005   0.00020   0.85845
   D127       2.94123  -0.00000   0.00030  -0.00003   0.00028   2.94151
   D128      -1.21274  -0.00000   0.00022  -0.00008   0.00015  -1.21260
   D129      -0.89716   0.00000  -0.00014   0.00010  -0.00004  -0.89720
   D130      -3.06731   0.00001  -0.00009   0.00027   0.00019  -3.06712
   D131       1.20117   0.00001  -0.00012   0.00014   0.00002   1.20118
   D132      -3.05069  -0.00001  -0.00015   0.00004  -0.00011  -3.05080
   D133       1.06234   0.00000  -0.00010   0.00021   0.00012   1.06246
   D134      -0.95236  -0.00000  -0.00013   0.00008  -0.00006  -0.95242
   D135       1.25130  -0.00001  -0.00013   0.00001  -0.00012   1.25117
   D136      -0.91886  -0.00000  -0.00008   0.00018   0.00011  -0.91875
   D137      -2.93356  -0.00000  -0.00011   0.00005  -0.00007  -2.93363
   D138       1.56991  -0.00000  -0.00043   0.00041  -0.00002   1.56988
   D139      -0.52078  -0.00001  -0.00049   0.00048  -0.00001  -0.52079
   D140      -2.66155  -0.00001  -0.00046   0.00022  -0.00024  -2.66179
   D141      -1.51009   0.00002   0.00002   0.00008   0.00010  -1.50999
   D142       2.68241   0.00001  -0.00004   0.00015   0.00011   2.68252
   D143       0.54164   0.00001  -0.00001  -0.00011  -0.00012   0.54152
   D144       1.17362   0.00000  -0.00043   0.00009  -0.00034   1.17328
   D145      -0.95484   0.00000  -0.00037   0.00007  -0.00029  -0.95513
   D146      -3.02324   0.00000  -0.00043   0.00008  -0.00035  -3.02359
   D147      -3.05146  -0.00001  -0.00039   0.00002  -0.00037  -3.05183
   D148       1.10327  -0.00000  -0.00032  -0.00000  -0.00032   1.10295
   D149      -0.96513  -0.00001  -0.00039   0.00001  -0.00038  -0.96551
   D150      -0.95436  -0.00001  -0.00036  -0.00006  -0.00042  -0.95479
   D151      -3.08282  -0.00000  -0.00029  -0.00008  -0.00037  -3.08320
   D152       1.13197  -0.00001  -0.00036  -0.00007  -0.00043   1.13153
   D153       0.83405  -0.00002   0.00011  -0.00024  -0.00013   0.83392
   D154      -1.32399   0.00002   0.00051  -0.00027   0.00025  -1.32374
   D155       2.91193   0.00002   0.00035  -0.00025   0.00011   2.91203
   D156      -1.19874  -0.00003  -0.00012  -0.00019  -0.00031  -1.19906
   D157       2.92640   0.00000   0.00028  -0.00022   0.00007   2.92647
   D158       0.87913   0.00000   0.00012  -0.00020  -0.00007   0.87906
   D159       2.97830  -0.00001  -0.00002  -0.00013  -0.00015   2.97815
   D160       0.82027   0.00002   0.00039  -0.00016   0.00023   0.82050
   D161      -1.22700   0.00002   0.00022  -0.00014   0.00009  -1.22692
   D162      -0.83973  -0.00002  -0.00055   0.00053  -0.00002  -0.83975
   D163       1.13533  -0.00003  -0.00057   0.00034  -0.00023   1.13510
   D164      -2.92403  -0.00003  -0.00054   0.00041  -0.00013  -2.92416
   D165      -2.92130   0.00001  -0.00035   0.00053   0.00018  -2.92112
   D166      -0.94624   0.00000  -0.00037   0.00034  -0.00003  -0.94627
   D167       1.27759   0.00000  -0.00034   0.00041   0.00007   1.27765
   D168       1.21647   0.00002  -0.00028   0.00041   0.00013   1.21660
   D169      -3.09166   0.00000  -0.00030   0.00022  -0.00007  -3.09173
   D170      -0.86783   0.00000  -0.00027   0.00029   0.00002  -0.86781
   D171       1.24213   0.00003  -0.00012   0.00020   0.00008   1.24221
   D172      -0.77451  -0.00000  -0.00018   0.00010  -0.00008  -0.77459
   D173      -2.84145  -0.00002  -0.00045   0.00004  -0.00041  -2.84186
   D174      -2.99406   0.00003  -0.00028   0.00035   0.00008  -2.99398
   D175       1.27248   0.00000  -0.00033   0.00025  -0.00008   1.27240
   D176      -0.79445  -0.00002  -0.00061   0.00019  -0.00041  -0.79486
   D177      -0.81324   0.00004  -0.00016   0.00043   0.00027  -0.81297
   D178      -2.82989   0.00001  -0.00021   0.00033   0.00012  -2.82977
   D179       1.38636  -0.00001  -0.00049   0.00027  -0.00022   1.38614
   D180       1.60512   0.00002   0.00048  -0.00022   0.00026   1.60538
   D181      -2.71100   0.00002   0.00046  -0.00032   0.00013  -2.71087
   D182      -0.54089   0.00001   0.00030  -0.00039  -0.00009  -0.54098
   D183      -0.40478   0.00001   0.00033  -0.00002   0.00031  -0.40446
   D184       1.56229   0.00001   0.00031  -0.00013   0.00018   1.56247
   D185      -2.55079  -0.00000   0.00015  -0.00019  -0.00004  -2.55083
   D186      -2.62801  -0.00000   0.00030  -0.00019   0.00011  -2.62790
   D187      -0.66094  -0.00000   0.00028  -0.00030  -0.00002  -0.66096
   D188       1.50916  -0.00001   0.00012  -0.00036  -0.00024   1.50892
   D189      -0.38708  -0.00000   0.00030  -0.00005   0.00025  -0.38683
   D190       1.68480  -0.00000   0.00035  -0.00006   0.00028   1.68508
   D191      -2.50898  -0.00001   0.00013  -0.00008   0.00005  -2.50893
   D192      -2.39297   0.00000   0.00036   0.00009   0.00045  -2.39252
   D193      -0.32110   0.00000   0.00041   0.00007   0.00049  -0.32061
   D194       1.76831  -0.00000   0.00020   0.00006   0.00025   1.76856
   D195       2.00815   0.00000   0.00041   0.00019   0.00059   2.00874
   D196      -2.20317   0.00000   0.00046   0.00017   0.00063  -2.20254
   D197      -0.11376   0.00000   0.00024   0.00016   0.00040  -0.11336
   D198       2.98749   0.00001   0.00005  -0.00001   0.00003   2.98752
   D199       0.90841   0.00001  -0.00000   0.00008   0.00008   0.90849
   D200      -1.24482   0.00002   0.00022   0.00020   0.00042  -1.24440
   D201      -1.30912  -0.00000  -0.00012  -0.00010  -0.00022  -1.30934
   D202       2.89498  -0.00000  -0.00017  -0.00000  -0.00017   2.89481
   D203       0.74175   0.00001   0.00005   0.00012   0.00017   0.74192
   D204       0.62750  -0.00001  -0.00012  -0.00019  -0.00031   0.62719
   D205      -1.45158  -0.00001  -0.00017  -0.00010  -0.00026  -1.45185
   D206       2.67838   0.00000   0.00005   0.00002   0.00008   2.67845
   D207      -0.96200   0.00002   0.00018   0.00018   0.00036  -0.96164
   D208       1.18767   0.00001   0.00015   0.00021   0.00036   1.18803
   D209      -3.07612   0.00002   0.00018   0.00021   0.00038  -3.07574
   D210       1.09234   0.00000   0.00000   0.00023   0.00023   1.09258
   D211      -3.04117   0.00000  -0.00003   0.00025   0.00022  -3.04094
   D212      -1.02178   0.00000   0.00000   0.00025   0.00025  -1.02153
   D213      -3.02882  -0.00002  -0.00014   0.00015   0.00001  -3.02881
   D214      -0.87915  -0.00002  -0.00017   0.00017   0.00000  -0.87914
   D215       1.14024  -0.00002  -0.00014   0.00017   0.00003   1.14027
   D216       1.03422  -0.00002   0.00041  -0.00019   0.00021   1.03443
   D217      -1.08867  -0.00001   0.00058  -0.00028   0.00030  -1.08836
   D218       3.14023  -0.00001   0.00070  -0.00038   0.00032   3.14055
   D219      -1.01064   0.00000   0.00043  -0.00015   0.00028  -1.01036
   D220      -3.13352   0.00001   0.00060  -0.00024   0.00037  -3.13315
   D221       1.09538   0.00001   0.00072  -0.00033   0.00039   1.09576
   D222      -3.13465   0.00003   0.00063   0.00011   0.00074  -3.13391
   D223       1.02565   0.00004   0.00081   0.00002   0.00083   1.02648
   D224      -1.02863   0.00004   0.00092  -0.00007   0.00085  -1.02779
   D225      -1.12140  -0.00001   0.00061  -0.00068  -0.00007  -1.12147
   D226       1.03788   0.00002   0.00091  -0.00076   0.00014   1.03802
   D227       3.08240   0.00001   0.00077  -0.00072   0.00006   3.08245
   D228       0.91508  -0.00001   0.00072  -0.00076  -0.00004   0.91504
   D229       3.07436   0.00001   0.00102  -0.00085   0.00017   3.07453
   D230      -1.16431   0.00000   0.00088  -0.00080   0.00008  -1.16423
   D231       3.06589  -0.00002   0.00071  -0.00095  -0.00024   3.06565
   D232      -1.05801   0.00001   0.00101  -0.00104  -0.00003  -1.05805
   D233       0.98651  -0.00000   0.00087  -0.00099  -0.00012   0.98638
   D234       2.33513   0.00006   0.00076  -0.00102  -0.00026   2.33486
   D235      -1.84037   0.00006   0.00064  -0.00089  -0.00024  -1.84062
   D236       0.22629   0.00004   0.00058  -0.00080  -0.00023   0.22606
   D237       0.10274   0.00001   0.00074  -0.00046   0.00028   0.10302
   D238       2.21043   0.00001   0.00062  -0.00033   0.00030   2.21073
   D239      -2.00609  -0.00001   0.00056  -0.00024   0.00031  -2.00578
   D240      -1.89295   0.00001   0.00062  -0.00066  -0.00003  -1.89298
   D241       0.21474   0.00001   0.00051  -0.00052  -0.00002   0.21472
   D242       2.28140  -0.00001   0.00044  -0.00044   0.00000   2.28140
   D243      -0.45517  -0.00000  -0.00028  -0.00007  -0.00035  -0.45552
   D244      -2.52922   0.00000  -0.00016  -0.00013  -0.00029  -2.52950
   D245       1.62400   0.00000  -0.00023  -0.00008  -0.00031   1.62368
   D246      -2.59545  -0.00000  -0.00033  -0.00005  -0.00038  -2.59583
   D247       1.61369   0.00000  -0.00021  -0.00011  -0.00032   1.61337
   D248      -0.51628   0.00000  -0.00028  -0.00006  -0.00034  -0.51662
   D249       1.62501  -0.00001  -0.00055  -0.00007  -0.00063   1.62438
   D250      -0.44903  -0.00001  -0.00043  -0.00013  -0.00057  -0.44960
   D251      -2.57900  -0.00001  -0.00051  -0.00009  -0.00060  -2.57960
   D252      -1.75733   0.00002  -0.00048   0.00029  -0.00019  -1.75752
   D253       0.33062   0.00001  -0.00048   0.00014  -0.00035   0.33028
   D254       2.44718  -0.00001  -0.00075   0.00020  -0.00055   2.44664
   D255       2.55919   0.00001  -0.00048   0.00026  -0.00022   2.55897
   D256      -1.63605  -0.00000  -0.00048   0.00011  -0.00037  -1.63642
   D257       0.48051  -0.00001  -0.00075   0.00017  -0.00057   0.47994
   D258       0.39684   0.00001  -0.00063   0.00029  -0.00034   0.39650
   D259       2.48479  -0.00000  -0.00063   0.00013  -0.00049   2.48430
   D260      -1.68183  -0.00002  -0.00089   0.00020  -0.00069  -1.68253
         Item               Value     Threshold  Converged?
 Maximum Force            0.000134     0.000450     YES
 RMS     Force            0.000021     0.000300     YES
 Maximum Displacement     0.035547     0.001800     NO 
 RMS     Displacement     0.003190     0.001200     NO 
 Predicted change in Energy=-1.072454D-06
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C25H39NO9
 Framework group  C1[X(C25H39NO9)]
 Deg. of freedom   216
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -0.335194   -2.497812    1.487019
      2          1           0       -0.976104   -3.086427    1.046833
      3          8           0        5.280036   -1.105165   -0.812933
      4          1           0        5.380533   -0.907384    0.136018
      5          8           0        2.179253    0.661751    1.609562
      6          8           0        0.783892    3.386237   -0.187371
      7          8           0       -1.770812   -2.590530   -0.712850
      8          1           0       -0.995077   -2.771967   -1.275398
      9          8           0        0.862084   -2.526048   -1.210609
     10          8           0       -4.645118    0.317362    1.201820
     11          8           0       -3.874399   -0.507876   -1.894396
     12          8           0        4.189500   -0.207120    1.561899
     13          7           0       -0.064028   -0.187019    1.519778
     14          6           0       -2.806009   -1.050432    0.703740
     15          1           0       -3.618447   -1.574769    0.186988
     16          1           0       -2.690140   -1.525666    1.688343
     17          6           0        0.783876    1.005546   -0.419250
     18          6           0       -0.429950   -0.228580    2.931236
     19          1           0       -1.340748   -0.831568    3.036911
     20          1           0       -0.702327    0.802614    3.219725
     21          6           0       -2.810129    0.357613   -1.649166
     22          1           0       -2.677019    1.015695   -2.535123
     23          6           0        3.184118    0.098541    0.954544
     24          6           0        2.958984    2.454412   -0.673526
     25          1           0        3.194189    2.617790    0.390809
     26          1           0        3.325351    3.341049   -1.216868
     27          6           0       -0.244272   -1.359636    0.669851
     28          6           0       -1.562343   -1.286101   -0.167993
     29          6           0       -0.650806    1.045984   -1.020609
     30          1           0       -0.488766    1.449300   -2.032925
     31          6           0        0.781596    0.850441    1.101661
     32          1           0        0.512371    1.783676    1.610003
     33          6           0        3.061386   -0.069319   -0.559359
     34          6           0        1.026182   -1.527701   -0.219800
     35          1           0        1.768693   -1.887520    0.512870
     36          6           0       -1.686515    1.982826   -0.331238
     37          1           0       -1.424350    2.216826    0.708944
     38          1           0       -1.738779    2.944944   -0.861401
     39          6           0        3.637770    1.205522   -1.203793
     40          1           0        4.722613    1.237825   -1.026965
     41          1           0        3.490865    1.123456   -2.296591
     42          6           0       -3.026904    1.236781   -0.413629
     43          1           0       -3.874243    1.924329   -0.555545
     44          6           0        1.565257   -0.238749   -0.899640
     45          1           0        1.456504   -0.360324   -1.989444
     46          6           0       -3.277724    0.391259    0.860063
     47          1           0       -2.740221    0.873395    1.699954
     48          6           0        3.906816   -1.276227   -1.022691
     49          1           0        3.558463   -2.197076   -0.521112
     50          1           0        3.751196   -1.410624   -2.106540
     51          6           0        1.450783    2.345273   -0.857386
     52          1           0        1.258086    2.425325   -1.946328
     53          6           0       -1.432073   -0.259005   -1.308947
     54          1           0       -0.981799   -0.774739   -2.171021
     55          6           0       -3.745628   -1.272194   -3.060036
     56          1           0       -4.702413   -1.793557   -3.218934
     57          1           0       -2.942276   -2.026394   -2.967105
     58          1           0       -3.538377   -0.631645   -3.942176
     59          6           0        1.281031   -3.834125   -0.876754
     60          1           0        1.082806   -4.462086   -1.758013
     61          1           0        0.734729   -4.235729   -0.007719
     62          1           0        2.363389   -3.860622   -0.658075
     63          6           0       -5.139079    1.440107    1.869600
     64          1           0       -6.198876    1.248725    2.100435
     65          1           0       -5.078349    2.362549    1.256856
     66          1           0       -4.594203    1.622357    2.819316
     67          6           0        0.710137    4.601119   -0.876537
     68          1           0        0.184367    4.483453   -1.845942
     69          1           0        1.709093    5.038470   -1.069197
     70          1           0        0.138695    5.300248   -0.246965
     71          6           0        0.639461   -0.763811    3.882901
     72          1           0        0.921897   -1.790286    3.599863
     73          1           0        0.243723   -0.782571    4.913736
     74          1           0        1.543417   -0.135601    3.866753
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.1879410           0.1082079           0.0972668
 Standard basis: def2SVPP (5D, 7F)
 There are   603 symmetry adapted cartesian basis functions of A   symmetry.
 There are   568 symmetry adapted basis functions of A   symmetry.
   568 basis functions,  1031 primitive gaussians,   603 cartesian basis functions
   134 alpha electrons      134 beta electrons
       nuclear repulsion energy      4768.2708323721 Hartrees.
 NAtoms=   74 NActive=   74 NUniq=   74 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Nuclear repulsion after empirical dispersion term =     4768.1739531561 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : C-PCM.
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : On-the-fly selection.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   74.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Chloroform, Eps=   4.711300 Eps(inf)=   2.090627
 ------------------------------------------------------------------------------
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   41616 NPrTT=  166748 LenC2=   38214 LenP2D=  100305.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   568 RedAO= T EigKep=  3.08D-04  NBF=   568
 NBsUse=   568 1.00D-06 EigRej= -1.00D+00 NBFU=   568
 Initial guess from the checkpoint file:  "checkpoint.chk"
 B after Tr=     0.000000    0.000000    0.000000
         Rot=    1.000000    0.000061    0.000005   -0.000096 Ang=   0.01 deg.
 ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor= 4639 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor= 4639 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Inv3:  Mode=1 IEnd=    42661323.
 Iteration    1 A*A^-1 deviation from unit magnitude is 1.21D-14 for   3770.
 Iteration    1 A*A^-1 deviation from orthogonality  is 5.55D-15 for   3762    946.
 Iteration    1 A^-1*A deviation from unit magnitude is 1.21D-14 for   3770.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.89D-15 for   3676    384.
 Error on total polarization charges =  0.00896
 SCF Done:  E(RwB97XD) =  -1706.07877411     A.U. after    8 cycles
            NFock=  8  Conv=0.46D-08     -V/T= 2.0094
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   41616 NPrTT=  166748 LenC2=   38214 LenP2D=  100305.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8           0.000002372   -0.000019193    0.000064056
      2        1           0.000024321   -0.000010589   -0.000017013
      3        8          -0.000002146   -0.000031893   -0.000020333
      4        1          -0.000006828    0.000031285    0.000022831
      5        8           0.000031865    0.000008941    0.000002203
      6        8           0.000017603    0.000024489    0.000015199
      7        8           0.000007367    0.000019986   -0.000009726
      8        1          -0.000007605   -0.000038781    0.000004130
      9        8          -0.000006957    0.000024975   -0.000021771
     10        8           0.000006630    0.000008777   -0.000012090
     11        8           0.000014506    0.000011146   -0.000006155
     12        8           0.000015257   -0.000021058   -0.000013836
     13        7          -0.000011683   -0.000007199    0.000002738
     14        6          -0.000001252   -0.000002943   -0.000013633
     15        1          -0.000005860   -0.000001348    0.000006792
     16        1          -0.000008438   -0.000002539    0.000014324
     17        6          -0.000017253   -0.000009015    0.000014944
     18        6           0.000009733    0.000016100   -0.000016251
     19        1           0.000002644   -0.000005889   -0.000010537
     20        1          -0.000000342   -0.000008261   -0.000008271
     21        6           0.000000999   -0.000012253    0.000003471
     22        1          -0.000004664    0.000008382   -0.000000813
     23        6          -0.000029226    0.000012811   -0.000032740
     24        6           0.000018168   -0.000016530    0.000018589
     25        1           0.000002424    0.000005438   -0.000007855
     26        1          -0.000005279    0.000005004   -0.000000952
     27        6          -0.000018301    0.000013252   -0.000058256
     28        6          -0.000027268    0.000020848   -0.000004899
     29        6          -0.000005434   -0.000030397   -0.000012919
     30        1          -0.000005617    0.000004330    0.000005228
     31        6           0.000015235    0.000004804    0.000001567
     32        1          -0.000018530   -0.000013647    0.000008048
     33        6           0.000005970    0.000001244    0.000005546
     34        6           0.000014390    0.000018090    0.000033394
     35        1           0.000005235   -0.000009305    0.000001189
     36        6           0.000008105    0.000012484    0.000018121
     37        1           0.000003239    0.000002502   -0.000006512
     38        1          -0.000002518    0.000002484    0.000000799
     39        6          -0.000002894   -0.000004714   -0.000014431
     40        1           0.000006622    0.000003976    0.000002570
     41        1          -0.000002350    0.000004535    0.000003464
     42        6           0.000012366    0.000009729   -0.000000398
     43        1          -0.000002522   -0.000004337   -0.000003089
     44        6           0.000020323   -0.000024283   -0.000000335
     45        1          -0.000005299    0.000004373    0.000006324
     46        6          -0.000009036    0.000006039    0.000017389
     47        1           0.000002274   -0.000000507   -0.000006380
     48        6           0.000011864    0.000025809   -0.000006975
     49        1          -0.000000528    0.000018767   -0.000007714
     50        1          -0.000004813    0.000002853    0.000011976
     51        6          -0.000013605   -0.000016724    0.000001898
     52        1          -0.000009637   -0.000000723    0.000005238
     53        6          -0.000008557    0.000007566    0.000010833
     54        1           0.000012857    0.000000393    0.000004833
     55        6          -0.000008983   -0.000024151   -0.000007134
     56        1           0.000003319    0.000000699    0.000010415
     57        1           0.000005414   -0.000002313   -0.000000382
     58        1          -0.000001112    0.000007163    0.000000144
     59        6           0.000020114    0.000001389    0.000009750
     60        1          -0.000005743    0.000008684    0.000007354
     61        1           0.000000327   -0.000022405   -0.000039356
     62        1          -0.000015459   -0.000017392    0.000002594
     63        6           0.000006884   -0.000011308    0.000035093
     64        1          -0.000007998   -0.000002209   -0.000006441
     65        1          -0.000002958    0.000008791   -0.000001381
     66        1           0.000004946   -0.000000389   -0.000008657
     67        6          -0.000003877   -0.000029015    0.000002527
     68        1          -0.000002252    0.000001822    0.000007572
     69        1           0.000006447    0.000011192    0.000001246
     70        1          -0.000008574    0.000010590   -0.000002636
     71        6          -0.000015107    0.000005854    0.000009866
     72        1          -0.000001426    0.000000589   -0.000005519
     73        1          -0.000000818   -0.000002458   -0.000003928
     74        1          -0.000001075    0.000005584   -0.000004938
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000064056 RMS     0.000013934

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000069250 RMS     0.000010290
 Search for a local minimum.
 Step number  42 out of a maximum of  444
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    9   10   11   12   13
                                                     14   15   16   17   18
                                                     19   20   21   22   23
                                                     24   25   26   27   28
                                                     29   30   31   32   33
                                                     34   35   36   37   38
                                                     39   40   41   42
 DE= -3.07D-07 DEPred=-1.07D-06 R= 2.86D-01
 Trust test= 2.86D-01 RLast= 3.38D-02 DXMaxT set to 5.00D-02
 ITU=  0 -1  0  0  1 -1  1 -1 -1  0 -1  1 -1  0  1 -1  0  0  1  0
 ITU=  0 -1  0  0  0  0  1  1  1  1  0  1  0  1  1  0  1  1  0  0
 ITU=  1  0
     Eigenvalues ---    0.00027   0.00275   0.00300   0.00441   0.00574
     Eigenvalues ---    0.00597   0.00601   0.00689   0.00718   0.00903
     Eigenvalues ---    0.01010   0.01066   0.01168   0.01257   0.01275
     Eigenvalues ---    0.01335   0.01404   0.01417   0.01444   0.01525
     Eigenvalues ---    0.01536   0.01599   0.01915   0.02129   0.02391
     Eigenvalues ---    0.02442   0.02466   0.02666   0.03024   0.03138
     Eigenvalues ---    0.03298   0.03344   0.03736   0.03827   0.03908
     Eigenvalues ---    0.04083   0.04175   0.04225   0.04333   0.04425
     Eigenvalues ---    0.04509   0.04576   0.04725   0.04732   0.04795
     Eigenvalues ---    0.04829   0.04966   0.05009   0.05117   0.05237
     Eigenvalues ---    0.05330   0.05382   0.05391   0.05442   0.05496
     Eigenvalues ---    0.05592   0.05611   0.05697   0.05771   0.05807
     Eigenvalues ---    0.05843   0.05946   0.06226   0.06556   0.06587
     Eigenvalues ---    0.06895   0.06998   0.07111   0.07189   0.07333
     Eigenvalues ---    0.07496   0.07817   0.07866   0.07946   0.08073
     Eigenvalues ---    0.08189   0.08260   0.08578   0.08923   0.09062
     Eigenvalues ---    0.09172   0.09677   0.09924   0.09953   0.09972
     Eigenvalues ---    0.10028   0.10047   0.10287   0.10367   0.10434
     Eigenvalues ---    0.10493   0.10497   0.10743   0.10803   0.11014
     Eigenvalues ---    0.11266   0.11621   0.11834   0.12354   0.12420
     Eigenvalues ---    0.13017   0.13277   0.14152   0.14549   0.14599
     Eigenvalues ---    0.15016   0.15555   0.15857   0.15931   0.15984
     Eigenvalues ---    0.15996   0.16000   0.16001   0.16004   0.16008
     Eigenvalues ---    0.16013   0.16093   0.16143   0.16247   0.16383
     Eigenvalues ---    0.16404   0.16546   0.17109   0.17647   0.18101
     Eigenvalues ---    0.18180   0.18692   0.19271   0.20182   0.21393
     Eigenvalues ---    0.22135   0.23157   0.23414   0.24147   0.24242
     Eigenvalues ---    0.24528   0.24844   0.25008   0.25303   0.25669
     Eigenvalues ---    0.25945   0.26035   0.26109   0.26256   0.26464
     Eigenvalues ---    0.26879   0.27389   0.27768   0.28156   0.28361
     Eigenvalues ---    0.28486   0.28832   0.29073   0.29459   0.29838
     Eigenvalues ---    0.30083   0.30617   0.31747   0.32128   0.33458
     Eigenvalues ---    0.35175   0.35881   0.36916   0.37910   0.38899
     Eigenvalues ---    0.39933   0.40549   0.41085   0.41623   0.42135
     Eigenvalues ---    0.42291   0.42546   0.42729   0.43457   0.44716
     Eigenvalues ---    0.45945   0.50912   0.51139   0.51308   0.51350
     Eigenvalues ---    0.51377   0.51380   0.51397   0.51424   0.51610
     Eigenvalues ---    0.53028   0.53229   0.53348   0.53358   0.53366
     Eigenvalues ---    0.53386   0.53412   0.53420   0.53435   0.53590
     Eigenvalues ---    0.53743   0.53980   0.54283   0.54576   0.55078
     Eigenvalues ---    0.55411   0.55427   0.55434   0.55458   0.55475
     Eigenvalues ---    0.55500   0.55500   0.55556   0.55598   0.55632
     Eigenvalues ---    0.55682   0.55935   0.64994   0.96562   1.00532
     Eigenvalues ---    1.00903
 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:    42   41   40   39   38   37   36   35   34   33
 RFO step:  Lambda=-7.99758027D-07.
 DIIS inversion failure, remove point  10.
 DIIS inversion failure, remove point   9.
 RFO-DIIS uses    8 points instead of   10
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did    10 forward-backward iterations
 DidBck=T Rises=T En-DIIS coefs:    0.34239    0.20019    0.18746    0.03694    0.06798
                  En-DIIS coefs:    0.00000    0.00000    0.00000    0.00000    0.16505
 Iteration  1 RMS(Cart)=  0.00286509 RMS(Int)=  0.00002527
 Iteration  2 RMS(Cart)=  0.00002613 RMS(Int)=  0.00000001
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000001
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.84284   0.00002   0.00000   0.00000   0.00000   1.84285
    R2        2.65335  -0.00005  -0.00016   0.00000  -0.00016   2.65319
    R3        1.84161   0.00004   0.00007   0.00000   0.00007   1.84168
    R4        2.64494   0.00001   0.00002   0.00000   0.00002   2.64495
    R5        2.50416   0.00001   0.00001   0.00000   0.00001   2.50417
    R6        2.83271  -0.00002  -0.00005   0.00000  -0.00005   2.83266
    R7        2.65725   0.00002   0.00002   0.00000   0.00002   2.65726
    R8        2.64314   0.00001  -0.00000   0.00000  -0.00000   2.64314
    R9        1.84299   0.00003   0.00004   0.00000   0.00004   1.84303
   R10        2.70030   0.00000   0.00003   0.00000   0.00003   2.70033
   R11        2.67603   0.00003  -0.00004   0.00000  -0.00004   2.67599
   R12        2.67117  -0.00000  -0.00027   0.00000  -0.00027   2.67090
   R13        2.66714   0.00001  -0.00001   0.00000  -0.00001   2.66714
   R14        2.63919   0.00001   0.00001   0.00000   0.00001   2.63920
   R15        2.63336   0.00001   0.00000   0.00000   0.00000   2.63336
   R16        2.64526   0.00001   0.00001   0.00000   0.00001   2.64527
   R17        2.29359  -0.00002  -0.00002   0.00000  -0.00002   2.29357
   R18        2.75656  -0.00001  -0.00001   0.00000  -0.00001   2.75655
   R19        2.75790  -0.00001   0.00006   0.00000   0.00006   2.75796
   R20        2.64981   0.00001   0.00001   0.00000   0.00001   2.64983
   R21        2.07183  -0.00001  -0.00001   0.00000  -0.00001   2.07182
   R22        2.07760   0.00001  -0.00001   0.00000  -0.00001   2.07759
   R23        2.90438  -0.00000  -0.00003   0.00000  -0.00003   2.90436
   R24        2.88171   0.00001   0.00006   0.00000   0.00006   2.88177
   R25        2.94068   0.00000  -0.00001   0.00000  -0.00001   2.94068
   R26        2.88902   0.00000  -0.00001   0.00000  -0.00001   2.88901
   R27        2.92120  -0.00001  -0.00008   0.00000  -0.00008   2.92112
   R28        2.94676   0.00001   0.00001   0.00000   0.00001   2.94677
   R29        2.07381   0.00000  -0.00000   0.00000  -0.00000   2.07381
   R30        2.08793  -0.00000  -0.00000   0.00000  -0.00000   2.08793
   R31        2.88812   0.00002   0.00001   0.00000   0.00001   2.88813
   R32        2.10067  -0.00001  -0.00001   0.00000  -0.00001   2.10066
   R33        2.89472   0.00001   0.00002   0.00000   0.00002   2.89474
   R34        2.92450   0.00001   0.00000   0.00000   0.00000   2.92451
   R35        2.88772  -0.00003  -0.00004   0.00000  -0.00004   2.88768
   R36        2.08284  -0.00001  -0.00001   0.00000  -0.00001   2.08283
   R37        2.08348  -0.00001  -0.00000   0.00000  -0.00000   2.08347
   R38        2.86695   0.00002   0.00007   0.00000   0.00007   2.86702
   R39        2.87858  -0.00001   0.00002   0.00000   0.00002   2.87860
   R40        2.95469  -0.00004  -0.00017   0.00000  -0.00017   2.95452
   R41        2.94808  -0.00002  -0.00027   0.00000  -0.00027   2.94781
   R42        2.91145   0.00001   0.00005   0.00000   0.00005   2.91150
   R43        2.08188  -0.00001   0.00001   0.00000   0.00001   2.08189
   R44        2.94312   0.00001   0.00004   0.00000   0.00004   2.94316
   R45        2.92542   0.00001   0.00004   0.00000   0.00004   2.92547
   R46        2.07166  -0.00000  -0.00000   0.00000  -0.00000   2.07166
   R47        2.91087   0.00001   0.00000   0.00000   0.00000   2.91088
   R48        2.91710  -0.00003  -0.00007   0.00000  -0.00007   2.91704
   R49        2.91903  -0.00001  -0.00003   0.00000  -0.00003   2.91901
   R50        2.08521  -0.00001   0.00003   0.00000   0.00003   2.08524
   R51        2.93619  -0.00001  -0.00001   0.00000  -0.00001   2.93617
   R52        2.07480  -0.00001   0.00001   0.00000   0.00001   2.07480
   R53        2.07825  -0.00000  -0.00001   0.00000  -0.00001   2.07823
   R54        2.90306   0.00000   0.00004   0.00000   0.00004   2.90310
   R55        2.07801  -0.00001  -0.00000   0.00000  -0.00000   2.07801
   R56        2.08943  -0.00001  -0.00000   0.00000  -0.00000   2.08943
   R57        2.07943  -0.00000   0.00000   0.00000   0.00000   2.07943
   R58        2.92762   0.00001   0.00002   0.00000   0.00002   2.92764
   R59        2.08237  -0.00001  -0.00002   0.00000  -0.00002   2.08235
   R60        2.09306  -0.00001   0.00001   0.00000   0.00001   2.09308
   R61        2.08804   0.00002   0.00003   0.00000   0.00003   2.08807
   R62        2.08471  -0.00001  -0.00002   0.00000  -0.00002   2.08469
   R63        2.09524  -0.00000   0.00001   0.00000   0.00001   2.09525
   R64        2.08033  -0.00001   0.00001   0.00000   0.00001   2.08034
   R65        2.08085  -0.00000  -0.00000   0.00000  -0.00000   2.08085
   R66        2.08969  -0.00000  -0.00000   0.00000  -0.00000   2.08969
   R67        2.09702  -0.00001  -0.00002   0.00000  -0.00002   2.09700
   R68        2.07891  -0.00001  -0.00002   0.00000  -0.00002   2.07889
   R69        2.08295  -0.00002   0.00008   0.00000   0.00008   2.08303
   R70        2.08729   0.00002   0.00005   0.00000   0.00005   2.08734
   R71        2.08134  -0.00001  -0.00001   0.00000  -0.00001   2.08133
   R72        2.09584  -0.00001  -0.00002   0.00000  -0.00002   2.09583
   R73        2.09757  -0.00001  -0.00002   0.00000  -0.00002   2.09755
   R74        2.09583  -0.00000  -0.00000   0.00000  -0.00000   2.09583
   R75        2.09266  -0.00001  -0.00002   0.00000  -0.00002   2.09264
   R76        2.08015  -0.00000  -0.00001   0.00000  -0.00001   2.08014
   R77        2.08173   0.00000   0.00001   0.00000   0.00001   2.08173
   R78        2.08691  -0.00000  -0.00000   0.00000  -0.00000   2.08691
   R79        2.08045  -0.00000  -0.00001   0.00000  -0.00001   2.08045
    A1        1.84329  -0.00004  -0.00012   0.00000  -0.00012   1.84317
    A2        1.84617  -0.00001  -0.00002   0.00000  -0.00002   1.84616
    A3        2.20565  -0.00002  -0.00005   0.00000  -0.00005   2.20560
    A4        2.01888   0.00000  -0.00001   0.00000  -0.00001   2.01887
    A5        1.84806  -0.00003   0.00002   0.00000   0.00002   1.84808
    A6        2.04071   0.00007   0.00065   0.00000   0.00065   2.04136
    A7        2.00023  -0.00001  -0.00004   0.00000  -0.00004   2.00019
    A8        1.99918  -0.00001   0.00000   0.00000   0.00000   1.99918
    A9        2.10556  -0.00003  -0.00008   0.00000  -0.00008   2.10547
   A10        2.04979   0.00003  -0.00001   0.00000  -0.00001   2.04977
   A11        2.08898   0.00000   0.00006   0.00000   0.00006   2.08904
   A12        1.86866   0.00000   0.00005   0.00000   0.00005   1.86872
   A13        1.83274  -0.00000   0.00015   0.00000   0.00015   1.83290
   A14        1.84547  -0.00000   0.00005   0.00000   0.00005   1.84552
   A15        1.93520  -0.00000  -0.00010   0.00000  -0.00010   1.93510
   A16        1.92779  -0.00000  -0.00007   0.00000  -0.00007   1.92772
   A17        2.04139   0.00001  -0.00005   0.00000  -0.00005   2.04135
   A18        1.96677  -0.00001  -0.00011   0.00000  -0.00011   1.96667
   A19        1.94641  -0.00001  -0.00003   0.00000  -0.00003   1.94638
   A20        1.83734   0.00001   0.00010   0.00000   0.00010   1.83743
   A21        1.80108  -0.00000  -0.00002   0.00000  -0.00002   1.80106
   A22        1.94693  -0.00000   0.00007   0.00000   0.00007   1.94700
   A23        1.96933   0.00000  -0.00002   0.00000  -0.00002   1.96930
   A24        1.89339  -0.00001   0.00000   0.00000   0.00000   1.89339
   A25        1.86282  -0.00001  -0.00011   0.00000  -0.00011   1.86271
   A26        2.02302   0.00001   0.00001   0.00000   0.00001   2.02302
   A27        1.85779   0.00000   0.00000   0.00000   0.00000   1.85779
   A28        1.90535   0.00000   0.00010   0.00000   0.00010   1.90545
   A29        1.91427   0.00000  -0.00000   0.00000  -0.00000   1.91427
   A30        1.89534  -0.00000  -0.00001   0.00000  -0.00001   1.89533
   A31        1.97178   0.00000   0.00004   0.00000   0.00004   1.97182
   A32        2.06155  -0.00000   0.00002   0.00000   0.00002   2.06158
   A33        1.89654   0.00000   0.00002   0.00000   0.00002   1.89656
   A34        1.88017  -0.00000  -0.00004   0.00000  -0.00004   1.88013
   A35        1.74911  -0.00000  -0.00003   0.00000  -0.00003   1.74908
   A36        2.08040   0.00002   0.00002   0.00000   0.00002   2.08042
   A37        2.06631   0.00001  -0.00002   0.00000  -0.00002   2.06629
   A38        2.13485  -0.00002  -0.00000   0.00000  -0.00000   2.13485
   A39        1.86061   0.00000   0.00003   0.00000   0.00003   1.86064
   A40        1.94342  -0.00000  -0.00000   0.00000  -0.00000   1.94342
   A41        1.91608  -0.00000  -0.00006   0.00000  -0.00006   1.91602
   A42        1.91886   0.00000   0.00003   0.00000   0.00003   1.91889
   A43        1.90407   0.00000   0.00002   0.00000   0.00002   1.90410
   A44        1.91965  -0.00000  -0.00002   0.00000  -0.00002   1.91963
   A45        1.89692  -0.00001  -0.00006   0.00000  -0.00006   1.89686
   A46        1.87067  -0.00000   0.00019   0.00000   0.00019   1.87086
   A47        1.87266   0.00001  -0.00003   0.00000  -0.00003   1.87263
   A48        1.95886  -0.00000  -0.00001   0.00000  -0.00001   1.95885
   A49        1.89451   0.00000  -0.00007   0.00000  -0.00007   1.89444
   A50        1.96708   0.00000  -0.00001   0.00000  -0.00001   1.96707
   A51        1.81130   0.00002   0.00015   0.00000   0.00015   1.81145
   A52        1.85915  -0.00000   0.00000   0.00000   0.00000   1.85915
   A53        1.91615  -0.00001  -0.00009   0.00000  -0.00009   1.91605
   A54        1.96646  -0.00001  -0.00010   0.00000  -0.00010   1.96636
   A55        1.96734  -0.00000   0.00001   0.00000   0.00001   1.96735
   A56        1.93575   0.00001   0.00004   0.00000   0.00004   1.93579
   A57        1.80185   0.00000   0.00004   0.00000   0.00004   1.80189
   A58        2.04618   0.00000   0.00004   0.00000   0.00004   2.04623
   A59        2.11222  -0.00000  -0.00009   0.00000  -0.00009   2.11213
   A60        1.85910   0.00000   0.00004   0.00000   0.00004   1.85914
   A61        1.78410   0.00000   0.00007   0.00000   0.00007   1.78417
   A62        1.82751  -0.00000  -0.00008   0.00000  -0.00008   1.82744
   A63        1.94779  -0.00002  -0.00006   0.00000  -0.00006   1.94772
   A64        1.92672   0.00001  -0.00000   0.00000  -0.00000   1.92672
   A65        1.75079  -0.00000  -0.00004   0.00000  -0.00004   1.75075
   A66        1.95261   0.00000  -0.00003   0.00000  -0.00003   1.95258
   A67        1.92140   0.00002   0.00011   0.00000   0.00011   1.92151
   A68        1.95552  -0.00001   0.00002   0.00000   0.00002   1.95555
   A69        1.86869   0.00000   0.00003   0.00000   0.00003   1.86872
   A70        1.88419   0.00001  -0.00008   0.00000  -0.00008   1.88411
   A71        1.91668  -0.00002  -0.00007   0.00000  -0.00007   1.91662
   A72        1.94044  -0.00001   0.00007   0.00000   0.00007   1.94051
   A73        1.89268   0.00002   0.00015   0.00000   0.00015   1.89284
   A74        1.95906  -0.00001  -0.00011   0.00000  -0.00011   1.95896
   A75        1.96122   0.00002   0.00056   0.00000   0.00056   1.96178
   A76        1.88879   0.00000  -0.00019   0.00000  -0.00019   1.88860
   A77        1.89538  -0.00002  -0.00028   0.00000  -0.00028   1.89510
   A78        1.77672   0.00001  -0.00017   0.00000  -0.00017   1.77655
   A79        2.02939   0.00000   0.00002   0.00000   0.00002   2.02941
   A80        1.90453  -0.00001   0.00004   0.00000   0.00004   1.90456
   A81        1.97008   0.00000   0.00002   0.00000   0.00002   1.97010
   A82        1.92247  -0.00000   0.00001   0.00000   0.00001   1.92248
   A83        1.83835   0.00000   0.00003   0.00000   0.00003   1.83838
   A84        1.85627   0.00000  -0.00000   0.00000  -0.00000   1.85626
   A85        1.94191  -0.00001  -0.00007   0.00000  -0.00007   1.94184
   A86        1.93642   0.00000   0.00001   0.00000   0.00001   1.93643
   A87        1.94728   0.00000   0.00003   0.00000   0.00003   1.94731
   A88        1.94015  -0.00000  -0.00002   0.00000  -0.00002   1.94013
   A89        1.92528   0.00000  -0.00000   0.00000  -0.00000   1.92528
   A90        1.90307  -0.00000  -0.00001   0.00000  -0.00001   1.90305
   A91        1.87795  -0.00000  -0.00001   0.00000  -0.00001   1.87794
   A92        1.86731   0.00000   0.00001   0.00000   0.00001   1.86733
   A93        1.77063   0.00000  -0.00001   0.00000  -0.00001   1.77062
   A94        1.94288  -0.00000  -0.00001   0.00000  -0.00001   1.94287
   A95        1.95282   0.00000   0.00000   0.00000   0.00000   1.95282
   A96        1.95557  -0.00000  -0.00001   0.00000  -0.00001   1.95556
   A97        1.94143  -0.00001  -0.00001   0.00000  -0.00001   1.94143
   A98        1.89903   0.00000   0.00003   0.00000   0.00003   1.89906
   A99        1.91034   0.00001   0.00005   0.00000   0.00005   1.91039
   A100       1.93521   0.00001   0.00011   0.00000   0.00011   1.93532
   A101       1.92438   0.00000   0.00005   0.00000   0.00005   1.92443
   A102       1.90802  -0.00003  -0.00030   0.00000  -0.00030   1.90772
   A103       1.90262   0.00001   0.00005   0.00000   0.00005   1.90267
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   D173      -2.84186   0.00001   0.00000   0.00000   0.00000  -2.84185
   D174      -2.99398   0.00001  -0.00025   0.00000  -0.00025  -2.99423
   D175       1.27240  -0.00000  -0.00018   0.00000  -0.00018   1.27223
   D176      -0.79486   0.00000  -0.00012   0.00000  -0.00012  -0.79498
   D177      -0.81297   0.00001  -0.00033   0.00000  -0.00033  -0.81330
   D178      -2.82977  -0.00001  -0.00026   0.00000  -0.00026  -2.83003
   D179       1.38614  -0.00000  -0.00020   0.00000  -0.00020   1.38595
   D180       1.60538   0.00000   0.00015   0.00000   0.00015   1.60554
   D181      -2.71087   0.00001   0.00022   0.00000   0.00022  -2.71064
   D182      -0.54098   0.00001   0.00028   0.00000   0.00028  -0.54070
   D183      -0.40446  -0.00001   0.00002   0.00000   0.00002  -0.40444
   D184       1.56247  -0.00001   0.00009   0.00000   0.00009   1.56257
   D185      -2.55083  -0.00001   0.00015   0.00000   0.00015  -2.55068
   D186      -2.62790   0.00000   0.00012   0.00000   0.00012  -2.62778
   D187      -0.66096   0.00000   0.00019   0.00000   0.00019  -0.66077
   D188       1.50892   0.00000   0.00025   0.00000   0.00025   1.50917
   D189      -0.38683   0.00000  -0.00003   0.00000  -0.00003  -0.38686
   D190       1.68508   0.00001  -0.00001   0.00000  -0.00001   1.68506
   D191      -2.50893   0.00001   0.00002   0.00000   0.00002  -2.50892
   D192      -2.39252  -0.00000  -0.00014   0.00000  -0.00014  -2.39265
   D193      -0.32061  -0.00000  -0.00012   0.00000  -0.00012  -0.32073
   D194       1.76856   0.00000  -0.00009   0.00000  -0.00009   1.76848
   D195       2.00874  -0.00000  -0.00020   0.00000  -0.00020   2.00854
   D196      -2.20254  -0.00000  -0.00018   0.00000  -0.00018  -2.20272
   D197      -0.11336   0.00000  -0.00015   0.00000  -0.00015  -0.11352
   D198       2.98752  -0.00001   0.00005   0.00000   0.00005   2.98757
   D199       0.90849  -0.00001  -0.00001   0.00000  -0.00001   0.90848
   D200      -1.24440  -0.00001  -0.00012   0.00000  -0.00012  -1.24452
   D201      -1.30934  -0.00000   0.00011   0.00000   0.00011  -1.30923
   D202       2.89481  -0.00001   0.00005   0.00000   0.00005   2.89486
   D203       0.74192  -0.00000  -0.00006   0.00000  -0.00006   0.74186
   D204       0.62719  -0.00000   0.00016   0.00000   0.00016   0.62735
   D205      -1.45185  -0.00000   0.00010   0.00000   0.00010  -1.45174
   D206       2.67845  -0.00000  -0.00001   0.00000  -0.00001   2.67844
   D207      -0.96164  -0.00001  -0.00018   0.00000  -0.00018  -0.96181
   D208       1.18803  -0.00001  -0.00019   0.00000  -0.00019   1.18784
   D209      -3.07574  -0.00001  -0.00019   0.00000  -0.00019  -3.07593
   D210       1.09258   0.00000  -0.00022   0.00000  -0.00022   1.09236
   D211      -3.04094  -0.00000  -0.00023   0.00000  -0.00023  -3.04117
   D212      -1.02153   0.00000  -0.00023   0.00000  -0.00023  -1.02175
   D213      -3.02881   0.00001  -0.00020   0.00000  -0.00020  -3.02900
   D214      -0.87914   0.00000  -0.00021   0.00000  -0.00021  -0.87935
   D215       1.14027   0.00000  -0.00021   0.00000  -0.00021   1.14007
   D216       1.03443  -0.00000   0.00015   0.00000   0.00015   1.03457
   D217      -1.08836  -0.00000   0.00017   0.00000   0.00017  -1.08819
   D218       3.14055   0.00001   0.00027   0.00000   0.00027   3.14083
   D219      -1.01036  -0.00001   0.00012   0.00000   0.00012  -1.01024
   D220      -3.13315  -0.00001   0.00015   0.00000   0.00015  -3.13300
   D221       1.09576   0.00001   0.00025   0.00000   0.00025   1.09601
   D222      -3.13391  -0.00003  -0.00005   0.00000  -0.00005  -3.13397
   D223       1.02648  -0.00003  -0.00003   0.00000  -0.00003   1.02646
   D224      -1.02779  -0.00001   0.00007   0.00000   0.00007  -1.02771
   D225      -1.12147   0.00000   0.00045   0.00000   0.00045  -1.12102
   D226       1.03802  -0.00000   0.00055   0.00000   0.00055   1.03857
   D227       3.08245   0.00000   0.00049   0.00000   0.00049   3.08295
   D228       0.91504   0.00001   0.00053   0.00000   0.00053   0.91556
   D229       3.07453   0.00000   0.00063   0.00000   0.00063   3.07516
   D230      -1.16423   0.00000   0.00058   0.00000   0.00058  -1.16365
   D231       3.06565   0.00001   0.00066   0.00000   0.00066   3.06630
   D232      -1.05805   0.00001   0.00076   0.00000   0.00076  -1.05729
   D233       0.98638   0.00001   0.00070   0.00000   0.00070   0.98709
   D234       2.33486   0.00002   0.00087   0.00000   0.00087   2.33574
   D235      -1.84062   0.00001   0.00081   0.00000   0.00081  -1.83981
   D236       0.22606   0.00000   0.00072   0.00000   0.00072   0.22678
   D237       0.10302   0.00001   0.00034   0.00000   0.00034   0.10336
   D238       2.21073   0.00000   0.00027   0.00000   0.00027   2.21100
   D239      -2.00578  -0.00001   0.00018   0.00000   0.00018  -2.00560
   D240      -1.89298   0.00000   0.00051   0.00000   0.00051  -1.89247
   D241       0.21472  -0.00000   0.00044   0.00000   0.00045   0.21517
   D242       2.28140  -0.00001   0.00036   0.00000   0.00036   2.28176
   D243      -0.45552   0.00000   0.00010   0.00000   0.00010  -0.45542
   D244      -2.52950   0.00000   0.00012   0.00000   0.00012  -2.52938
   D245       1.62368   0.00000   0.00009   0.00000   0.00009   1.62378
   D246      -2.59583  -0.00000   0.00009   0.00000   0.00009  -2.59574
   D247       1.61337   0.00000   0.00012   0.00000   0.00012   1.61349
   D248      -0.51662   0.00000   0.00009   0.00000   0.00009  -0.51654
   D249       1.62438  -0.00000   0.00013   0.00000   0.00013   1.62452
   D250      -0.44960   0.00000   0.00016   0.00000   0.00016  -0.44944
   D251      -2.57960   0.00000   0.00013   0.00000   0.00013  -2.57947
   D252      -1.75752  -0.00001  -0.00012   0.00000  -0.00012  -1.75764
   D253       0.33028  -0.00000  -0.00003   0.00000  -0.00003   0.33025
   D254       2.44664  -0.00000  -0.00004   0.00000  -0.00004   2.44659
   D255       2.55897  -0.00001  -0.00011   0.00000  -0.00011   2.55886
   D256      -1.63642  -0.00000  -0.00002   0.00000  -0.00002  -1.63643
   D257       0.47994  -0.00000  -0.00003   0.00000  -0.00003   0.47991
   D258       0.39650  -0.00001  -0.00012   0.00000  -0.00012   0.39639
   D259       2.48430  -0.00000  -0.00002   0.00000  -0.00002   2.48428
   D260      -1.68253   0.00000  -0.00003   0.00000  -0.00003  -1.68256
         Item               Value     Threshold  Converged?
 Maximum Force            0.000069     0.000450     YES
 RMS     Force            0.000010     0.000300     YES
 Maximum Displacement     0.031189     0.001800     NO 
 RMS     Displacement     0.002866     0.001200     NO 
 Predicted change in Energy=-3.243535D-07
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C25H39NO9
 Framework group  C1[X(C25H39NO9)]
 Deg. of freedom   216
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -0.334960   -2.497633    1.486829
      2          1           0       -0.975591   -3.086415    1.046455
      3          8           0        5.279486   -1.106031   -0.812311
      4          1           0        5.379562   -0.908490    0.136775
      5          8           0        2.179149    0.661684    1.609548
      6          8           0        0.783972    3.386588   -0.187483
      7          8           0       -1.770233   -2.590372   -0.713620
      8          1           0       -0.994904   -2.771001   -1.277028
      9          8           0        0.863176   -2.525835   -1.210697
     10          8           0       -4.645075    0.316834    1.201998
     11          8           0       -3.874297   -0.507650   -1.894590
     12          8           0        4.189064   -0.207984    1.561907
     13          7           0       -0.064127   -0.186892    1.519592
     14          6           0       -2.805858   -1.050816    0.703469
     15          1           0       -3.618289   -1.575168    0.186733
     16          1           0       -2.689756   -1.526164    1.687985
     17          6           0        0.783877    1.005881   -0.419238
     18          6           0       -0.430138   -0.228590    2.931016
     19          1           0       -1.340865   -0.831701    3.036592
     20          1           0       -0.702697    0.802576    3.219424
     21          6           0       -2.810132    0.357889   -1.649079
     22          1           0       -2.677054    1.016201   -2.534863
     23          6           0        3.183849    0.098153    0.954539
     24          6           0        2.959137    2.454524   -0.673194
     25          1           0        3.194119    2.617711    0.391215
     26          1           0        3.325700    3.341198   -1.216339
     27          6           0       -0.244241   -1.359557    0.669646
     28          6           0       -1.562148   -1.286065   -0.168290
     29          6           0       -0.650846    1.046404   -1.020484
     30          1           0       -0.488940    1.450011   -2.032710
     31          6           0        0.781548    0.850608    1.101653
     32          1           0        0.512473    1.783819    1.610116
     33          6           0        3.061211   -0.069299   -0.559396
     34          6           0        1.026200   -1.527419   -0.219810
     35          1           0        1.768623   -1.886974    0.513102
     36          6           0       -1.686661    1.982881   -0.330727
     37          1           0       -1.424524    2.216522    0.709546
     38          1           0       -1.739062    2.945188   -0.860518
     39          6           0        3.637882    1.205581   -1.203498
     40          1           0        4.722687    1.237724   -1.026409
     41          1           0        3.491210    1.123690   -2.296340
     42          6           0       -3.026993    1.236713   -0.413302
     43          1           0       -3.874392    1.924222   -0.555054
     44          6           0        1.565093   -0.238431   -0.899711
     45          1           0        1.456295   -0.360000   -1.989500
     46          6           0       -3.277705    0.390824    0.860181
     47          1           0       -2.740189    0.872825    1.700151
     48          6           0        3.906288   -1.276398   -1.022834
     49          1           0        3.557179   -2.197331   -0.521895
     50          1           0        3.751166   -1.410214   -2.106814
     51          6           0        1.450947    2.345549   -0.857319
     52          1           0        1.258532    2.425588   -1.946317
     53          6           0       -1.432001   -0.258639   -1.308997
     54          1           0       -0.981775   -0.774074   -2.171278
     55          6           0       -3.745215   -1.271918   -3.060232
     56          1           0       -4.702160   -1.792817   -3.219676
     57          1           0       -2.942258   -2.026491   -2.966914
     58          1           0       -3.537202   -0.631415   -3.942210
     59          6           0        1.280024   -3.834362   -0.876586
     60          1           0        1.099105   -4.458143   -1.764501
     61          1           0        0.719971   -4.242840   -0.019537
     62          1           0        2.358463   -3.858999   -0.639010
     63          6           0       -5.138969    1.439455    1.870045
     64          1           0       -6.198733    1.247977    2.100931
     65          1           0       -5.078330    2.362013    1.257482
     66          1           0       -4.594028    1.621522    2.819748
     67          6           0        0.710516    4.601462   -0.876697
     68          1           0        0.184520    4.483963   -1.846000
     69          1           0        1.709574    5.038472   -1.069533
     70          1           0        0.139429    5.300767   -0.247005
     71          6           0        0.639345   -0.763570    3.882753
     72          1           0        0.921793   -1.790106    3.599940
     73          1           0        0.243664   -0.782063    4.913613
     74          1           0        1.543265   -0.135322    3.866406
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.1879351           0.1082167           0.0972719
 Standard basis: def2SVPP (5D, 7F)
 There are   603 symmetry adapted cartesian basis functions of A   symmetry.
 There are   568 symmetry adapted basis functions of A   symmetry.
   568 basis functions,  1031 primitive gaussians,   603 cartesian basis functions
   134 alpha electrons      134 beta electrons
       nuclear repulsion energy      4768.3392026200 Hartrees.
 NAtoms=   74 NActive=   74 NUniq=   74 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Nuclear repulsion after empirical dispersion term =     4768.2423221498 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : C-PCM.
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : On-the-fly selection.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   74.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Chloroform, Eps=   4.711300 Eps(inf)=   2.090627
 ------------------------------------------------------------------------------
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   41616 NPrTT=  166748 LenC2=   38213 LenP2D=  100308.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   568 RedAO= T EigKep=  3.08D-04  NBF=   568
 NBsUse=   568 1.00D-06 EigRej= -1.00D+00 NBFU=   568
 Initial guess from the checkpoint file:  "checkpoint.chk"
 B after Tr=    -0.000000   -0.000000   -0.000000
         Rot=    1.000000   -0.000040    0.000022    0.000007 Ang=  -0.01 deg.
 ExpMin= 1.22D-01 ExpMax= 2.27D+03 ExpMxC= 3.41D+02 IAcc=3 IRadAn=         5 AccDes= 0.00D+00
 Harris functional with IExCor= 4639 and IRadAn=       5 diagonalized for initial guess.
 HarFok:  IExCor= 4639 AccDes= 0.00D+00 IRadAn=         5 IDoV= 1 UseB2=F ITyADJ=14
 ICtDFT=  3500011 ScaDFX=  1.000000  1.000000  1.000000  1.000000
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=        2001
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=   200000004 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Petite list used in FoFCou.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Inv3:  Mode=1 IEnd=    42729228.
 Iteration    1 A*A^-1 deviation from unit magnitude is 1.39D-14 for   3761.
 Iteration    1 A*A^-1 deviation from orthogonality  is 5.88D-15 for   3761    301.
 Iteration    1 A^-1*A deviation from unit magnitude is 1.39D-14 for   3761.
 Iteration    1 A^-1*A deviation from orthogonality  is 1.82D-15 for   3768   2567.
 Error on total polarization charges =  0.00896
 SCF Done:  E(RwB97XD) =  -1706.07877448     A.U. after    7 cycles
            NFock=  7  Conv=0.94D-08     -V/T= 2.0094
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   41616 NPrTT=  166748 LenC2=   38213 LenP2D=  100308.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8          -0.000006864   -0.000001623    0.000002480
      2        1           0.000012945    0.000002114   -0.000001712
      3        8          -0.000004352   -0.000018247   -0.000009124
      4        1           0.000000664    0.000011494    0.000000345
      5        8           0.000010894    0.000001588    0.000008428
      6        8           0.000000500    0.000023494    0.000005303
      7        8          -0.000008339   -0.000006360   -0.000002321
      8        1           0.000007974    0.000003470    0.000005572
      9        8          -0.000004514   -0.000032560   -0.000008602
     10        8          -0.000003711    0.000005939   -0.000014120
     11        8           0.000010318    0.000010362    0.000003394
     12        8          -0.000000082   -0.000000180    0.000004334
     13        7           0.000002365   -0.000002684   -0.000003787
     14        6           0.000009977    0.000006616   -0.000001472
     15        1          -0.000005438   -0.000004224    0.000002178
     16        1          -0.000002269    0.000005253    0.000005780
     17        6          -0.000001561    0.000001020    0.000014365
     18        6           0.000014712    0.000001678    0.000004217
     19        1          -0.000005719   -0.000002824   -0.000006523
     20        1          -0.000001332    0.000001835   -0.000002184
     21        6          -0.000004975   -0.000007171    0.000012973
     22        1          -0.000002182    0.000006986    0.000000302
     23        6           0.000001864   -0.000002532   -0.000013136
     24        6           0.000012043    0.000002234    0.000011551
     25        1          -0.000002506    0.000002699   -0.000004080
     26        1          -0.000007197    0.000003635   -0.000003356
     27        6          -0.000001758   -0.000008770   -0.000018274
     28        6          -0.000004251   -0.000002795   -0.000006926
     29        6           0.000003790   -0.000006801   -0.000009020
     30        1          -0.000002724    0.000008384    0.000003726
     31        6          -0.000004059    0.000000390   -0.000004885
     32        1          -0.000008285   -0.000004422    0.000001859
     33        6           0.000001114    0.000000098    0.000002633
     34        6           0.000003183    0.000022100    0.000011203
     35        1           0.000003750   -0.000006233   -0.000001898
     36        6           0.000006362    0.000005196    0.000017780
     37        1           0.000000452   -0.000001347   -0.000006106
     38        1          -0.000001315   -0.000002429    0.000000788
     39        6          -0.000003649   -0.000002464   -0.000011375
     40        1           0.000001962    0.000001129    0.000002097
     41        1          -0.000001071    0.000004122    0.000004499
     42        6           0.000005280    0.000001812   -0.000007325
     43        1          -0.000003563   -0.000001137   -0.000001998
     44        6           0.000004674   -0.000015468   -0.000011016
     45        1          -0.000004751    0.000000465    0.000001029
     46        6          -0.000004811   -0.000007826    0.000019162
     47        1          -0.000001399    0.000001380   -0.000016048
     48        6           0.000002102    0.000006460   -0.000006577
     49        1          -0.000004356   -0.000002227   -0.000002616
     50        1          -0.000002739    0.000001531    0.000006605
     51        6          -0.000010899   -0.000015991   -0.000008640
     52        1          -0.000002034    0.000008105   -0.000001150
     53        6           0.000002256   -0.000009049    0.000005413
     54        1           0.000002484    0.000002870    0.000004961
     55        6          -0.000005513   -0.000012595   -0.000012007
     56        1           0.000001020   -0.000000436    0.000005584
     57        1           0.000006294   -0.000002956    0.000001382
     58        1           0.000002737    0.000001301    0.000002759
     59        6          -0.000011929    0.000008538   -0.000000493
     60        1           0.000012602   -0.000003622    0.000005528
     61        1           0.000004364   -0.000001047    0.000007350
     62        1           0.000000023    0.000003822   -0.000002874
     63        6           0.000010132   -0.000001592    0.000021730
     64        1          -0.000003274   -0.000000547   -0.000003243
     65        1          -0.000002116    0.000003975   -0.000000478
     66        1           0.000000248    0.000000016   -0.000004900
     67        6           0.000002382   -0.000018284    0.000004807
     68        1          -0.000004606    0.000002658    0.000005508
     69        1           0.000003715    0.000006967    0.000003851
     70        1          -0.000003149    0.000005708   -0.000001009
     71        6          -0.000005987    0.000012323    0.000004277
     72        1          -0.000002431   -0.000000221   -0.000003698
     73        1          -0.000001873    0.000001001   -0.000007015
     74        1          -0.000001597    0.000005895   -0.000005768
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000032560 RMS     0.000007311

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000040380 RMS     0.000004835
 Search for a local minimum.
 Step number  43 out of a maximum of  444
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    8    9   10   11   12
                                                     13   14   15   16   17
                                                     18   19   20   21   22
                                                     23   24   25   26   27
                                                     28   29   30   31   32
                                                     33   34   35   36   37
                                                     38   39   40   41   42
                                                     43
 DE= -3.67D-07 DEPred=-3.24D-07 R= 1.13D+00
 Trust test= 1.13D+00 RLast= 3.01D-02 DXMaxT set to 5.00D-02
 ITU=  0  0 -1  0  0  1 -1  1 -1 -1  0 -1  1 -1  0  1 -1  0  0  1
 ITU=  0  0 -1  0  0  0  0  1  1  1  1  0  1  0  1  1  0  1  1  0
 ITU=  0  1  0
     Eigenvalues ---    0.00060   0.00265   0.00321   0.00441   0.00567
     Eigenvalues ---    0.00597   0.00636   0.00698   0.00727   0.00911
     Eigenvalues ---    0.01010   0.01057   0.01216   0.01256   0.01273
     Eigenvalues ---    0.01388   0.01416   0.01431   0.01483   0.01513
     Eigenvalues ---    0.01539   0.01678   0.01909   0.02185   0.02395
     Eigenvalues ---    0.02450   0.02463   0.02699   0.03125   0.03149
     Eigenvalues ---    0.03278   0.03357   0.03770   0.03839   0.04034
     Eigenvalues ---    0.04099   0.04186   0.04235   0.04347   0.04428
     Eigenvalues ---    0.04533   0.04604   0.04700   0.04772   0.04833
     Eigenvalues ---    0.04856   0.04996   0.05035   0.05232   0.05284
     Eigenvalues ---    0.05324   0.05338   0.05397   0.05445   0.05518
     Eigenvalues ---    0.05593   0.05618   0.05698   0.05781   0.05838
     Eigenvalues ---    0.05896   0.05916   0.06230   0.06537   0.06606
     Eigenvalues ---    0.06914   0.07084   0.07165   0.07211   0.07318
     Eigenvalues ---    0.07522   0.07847   0.07857   0.07923   0.08086
     Eigenvalues ---    0.08217   0.08418   0.08603   0.08948   0.09083
     Eigenvalues ---    0.09125   0.09839   0.09923   0.09937   0.09991
     Eigenvalues ---    0.10010   0.10107   0.10299   0.10428   0.10466
     Eigenvalues ---    0.10495   0.10508   0.10764   0.10785   0.10978
     Eigenvalues ---    0.11323   0.11644   0.11830   0.12334   0.12682
     Eigenvalues ---    0.13038   0.13307   0.14151   0.14577   0.14963
     Eigenvalues ---    0.15113   0.15793   0.15869   0.15959   0.15985
     Eigenvalues ---    0.15995   0.15999   0.16000   0.16006   0.16009
     Eigenvalues ---    0.16010   0.16095   0.16160   0.16327   0.16402
     Eigenvalues ---    0.16479   0.16569   0.17365   0.17895   0.18150
     Eigenvalues ---    0.18591   0.19111   0.19384   0.20454   0.21712
     Eigenvalues ---    0.22218   0.23196   0.23358   0.24029   0.24284
     Eigenvalues ---    0.24528   0.24912   0.25131   0.25312   0.25764
     Eigenvalues ---    0.25921   0.25994   0.26128   0.26279   0.26560
     Eigenvalues ---    0.26972   0.27325   0.27722   0.28183   0.28301
     Eigenvalues ---    0.28593   0.28823   0.29222   0.29535   0.29851
     Eigenvalues ---    0.30048   0.30597   0.31518   0.32459   0.34089
     Eigenvalues ---    0.35195   0.36792   0.37091   0.37791   0.39593
     Eigenvalues ---    0.39875   0.40569   0.41023   0.41696   0.42238
     Eigenvalues ---    0.42541   0.42594   0.42729   0.43414   0.45159
     Eigenvalues ---    0.45702   0.50885   0.51131   0.51311   0.51356
     Eigenvalues ---    0.51359   0.51381   0.51398   0.51435   0.51604
     Eigenvalues ---    0.53040   0.53219   0.53349   0.53358   0.53367
     Eigenvalues ---    0.53388   0.53411   0.53422   0.53433   0.53570
     Eigenvalues ---    0.53729   0.53961   0.54323   0.54606   0.55029
     Eigenvalues ---    0.55405   0.55425   0.55433   0.55457   0.55474
     Eigenvalues ---    0.55499   0.55500   0.55547   0.55587   0.55631
     Eigenvalues ---    0.55681   0.55942   0.64894   0.96789   1.00558
     Eigenvalues ---    1.00876
 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:    43   42   41   40   39   38   37   36   35   34
 RFO step:  Lambda=-1.75992299D-07.
 DIIS inversion failure, remove point  10.
 DIIS inversion failure, remove point   9.
 DIIS inversion failure, remove point   8.
 DIIS inversion failure, remove point   7.
 RFO-DIIS uses    6 points instead of   10
 DidBck=F Rises=F RFO-DIIS coefs:    1.49392   -0.33117   -0.16736    0.22270    0.23150
                  RFO-DIIS coefs:   -0.44960    0.00000    0.00000    0.00000    0.00000
 Iteration  1 RMS(Cart)=  0.00139658 RMS(Int)=  0.00000556
 Iteration  2 RMS(Cart)=  0.00000575 RMS(Int)=  0.00000002
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000002
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.84285   0.00000   0.00002   0.00002   0.00003   1.84288
    R2        2.65319  -0.00000   0.00007  -0.00003   0.00004   2.65323
    R3        1.84168   0.00001  -0.00003   0.00003   0.00001   1.84169
    R4        2.64495   0.00000   0.00004  -0.00003   0.00001   2.64497
    R5        2.50417   0.00001  -0.00001   0.00001   0.00000   2.50418
    R6        2.83266  -0.00001  -0.00004   0.00005   0.00001   2.83267
    R7        2.65726   0.00001  -0.00000   0.00001   0.00001   2.65728
    R8        2.64314   0.00001  -0.00002   0.00005   0.00003   2.64317
    R9        1.84303  -0.00001   0.00002  -0.00001   0.00001   1.84304
   R10        2.70033  -0.00000   0.00003  -0.00004  -0.00001   2.70031
   R11        2.67599  -0.00000   0.00008  -0.00001   0.00007   2.67606
   R12        2.67090  -0.00000   0.00003   0.00010   0.00014   2.67103
   R13        2.66714   0.00001  -0.00001   0.00003   0.00002   2.66715
   R14        2.63920   0.00001  -0.00001   0.00006   0.00004   2.63924
   R15        2.63336   0.00001   0.00000   0.00003   0.00003   2.63339
   R16        2.64527   0.00001  -0.00001   0.00004   0.00003   2.64530
   R17        2.29357   0.00000   0.00002  -0.00002   0.00001   2.29357
   R18        2.75655   0.00001  -0.00002   0.00002   0.00001   2.75656
   R19        2.75796  -0.00001  -0.00006   0.00006  -0.00001   2.75795
   R20        2.64983   0.00001  -0.00002   0.00000  -0.00002   2.64980
   R21        2.07182  -0.00001  -0.00002   0.00001  -0.00001   2.07181
   R22        2.07759   0.00001   0.00001   0.00000   0.00002   2.07761
   R23        2.90436   0.00001   0.00004   0.00000   0.00004   2.90440
   R24        2.88177  -0.00000  -0.00004   0.00003  -0.00000   2.88176
   R25        2.94068   0.00001  -0.00001   0.00005   0.00003   2.94071
   R26        2.88901   0.00000  -0.00002   0.00001  -0.00000   2.88901
   R27        2.92112   0.00001   0.00007  -0.00004   0.00004   2.92115
   R28        2.94677  -0.00001   0.00003  -0.00002   0.00001   2.94678
   R29        2.07381  -0.00000  -0.00001   0.00000  -0.00001   2.07380
   R30        2.08793  -0.00000  -0.00002   0.00001  -0.00001   2.08792
   R31        2.88813   0.00001   0.00000   0.00003   0.00003   2.88816
   R32        2.10066  -0.00001  -0.00002  -0.00001  -0.00002   2.10063
   R33        2.89474  -0.00000  -0.00001  -0.00002  -0.00003   2.89471
   R34        2.92451   0.00000  -0.00005   0.00003  -0.00002   2.92449
   R35        2.88768  -0.00000  -0.00004   0.00003  -0.00001   2.88768
   R36        2.08283  -0.00000  -0.00001   0.00001  -0.00000   2.08282
   R37        2.08347  -0.00001  -0.00002   0.00000  -0.00002   2.08346
   R38        2.86702   0.00000  -0.00001   0.00003   0.00002   2.86704
   R39        2.87860  -0.00000  -0.00005   0.00004  -0.00001   2.87859
   R40        2.95452  -0.00001   0.00009  -0.00009  -0.00000   2.95451
   R41        2.94781  -0.00000   0.00014  -0.00012   0.00002   2.94783
   R42        2.91150  -0.00000   0.00001  -0.00001  -0.00000   2.91150
   R43        2.08189  -0.00001  -0.00003  -0.00000  -0.00003   2.08186
   R44        2.94316   0.00001  -0.00001   0.00006   0.00005   2.94321
   R45        2.92547  -0.00000  -0.00005   0.00003  -0.00002   2.92545
   R46        2.07166  -0.00000  -0.00001  -0.00000  -0.00001   2.07165
   R47        2.91088  -0.00000   0.00001  -0.00003  -0.00002   2.91085
   R48        2.91704  -0.00000  -0.00001   0.00002   0.00001   2.91705
   R49        2.91901   0.00001  -0.00001   0.00003   0.00002   2.91903
   R50        2.08524  -0.00001  -0.00006   0.00003  -0.00003   2.08521
   R51        2.93617  -0.00000  -0.00002   0.00003   0.00001   2.93619
   R52        2.07480  -0.00001  -0.00003   0.00001  -0.00002   2.07478
   R53        2.07823   0.00000   0.00000   0.00001   0.00001   2.07824
   R54        2.90310   0.00000  -0.00002   0.00003   0.00001   2.90311
   R55        2.07801  -0.00000  -0.00001   0.00000  -0.00000   2.07800
   R56        2.08943  -0.00001  -0.00002   0.00000  -0.00002   2.08941
   R57        2.07943  -0.00000  -0.00001   0.00000  -0.00001   2.07942
   R58        2.92764   0.00000  -0.00002   0.00001  -0.00000   2.92764
   R59        2.08235  -0.00000   0.00000  -0.00001  -0.00001   2.08234
   R60        2.09308  -0.00001  -0.00005  -0.00000  -0.00005   2.09303
   R61        2.08807   0.00000  -0.00003   0.00002  -0.00001   2.08806
   R62        2.08469  -0.00001  -0.00001  -0.00001  -0.00001   2.08467
   R63        2.09525  -0.00000  -0.00003   0.00002  -0.00001   2.09524
   R64        2.08034  -0.00001  -0.00002  -0.00000  -0.00002   2.08032
   R65        2.08085  -0.00000  -0.00001   0.00001  -0.00001   2.08084
   R66        2.08969  -0.00000  -0.00003   0.00001  -0.00002   2.08967
   R67        2.09700  -0.00000  -0.00001   0.00000  -0.00001   2.09699
   R68        2.07889  -0.00001  -0.00002   0.00000  -0.00001   2.07888
   R69        2.08303   0.00000  -0.00007   0.00001  -0.00007   2.08296
   R70        2.08734  -0.00000  -0.00005   0.00004  -0.00001   2.08733
   R71        2.08133  -0.00000  -0.00001   0.00001  -0.00000   2.08133
   R72        2.09583  -0.00000  -0.00002   0.00001  -0.00001   2.09581
   R73        2.09755  -0.00000  -0.00002   0.00001  -0.00001   2.09753
   R74        2.09583  -0.00000  -0.00003   0.00001  -0.00002   2.09581
   R75        2.09264  -0.00001  -0.00002   0.00000  -0.00002   2.09262
   R76        2.08014  -0.00000  -0.00001   0.00001  -0.00000   2.08014
   R77        2.08173   0.00000  -0.00001   0.00001   0.00000   2.08174
   R78        2.08691  -0.00000  -0.00001   0.00001  -0.00001   2.08690
   R79        2.08045  -0.00001  -0.00000   0.00000  -0.00000   2.08044
    A1        1.84317  -0.00001  -0.00008   0.00006  -0.00002   1.84315
    A2        1.84616  -0.00001   0.00008  -0.00015  -0.00007   1.84609
    A3        2.20560  -0.00000   0.00001  -0.00002  -0.00001   2.20559
    A4        2.01887   0.00001   0.00003   0.00003   0.00006   2.01893
    A5        1.84808  -0.00001   0.00001  -0.00011  -0.00009   1.84799
    A6        2.04136  -0.00004  -0.00039   0.00003  -0.00037   2.04099
    A7        2.00019  -0.00000   0.00002  -0.00003  -0.00001   2.00018
    A8        1.99918   0.00000   0.00000  -0.00002  -0.00002   1.99916
    A9        2.10547  -0.00003  -0.00003   0.00000  -0.00003   2.10544
   A10        2.04977   0.00003   0.00008  -0.00000   0.00007   2.04984
   A11        2.08904  -0.00000  -0.00002   0.00003   0.00001   2.08904
   A12        1.86872   0.00000   0.00002   0.00000   0.00002   1.86874
   A13        1.83290  -0.00000  -0.00015   0.00009  -0.00006   1.83284
   A14        1.84552   0.00000   0.00001   0.00003   0.00005   1.84557
   A15        1.93510   0.00000   0.00008  -0.00003   0.00004   1.93514
   A16        1.92772  -0.00000   0.00002  -0.00007  -0.00005   1.92767
   A17        2.04135   0.00000   0.00000  -0.00001  -0.00000   2.04134
   A18        1.96667  -0.00000  -0.00002   0.00005   0.00003   1.96669
   A19        1.94638   0.00000   0.00005  -0.00008  -0.00002   1.94636
   A20        1.83743   0.00000  -0.00002   0.00000  -0.00002   1.83741
   A21        1.80106   0.00000   0.00000   0.00001   0.00001   1.80107
   A22        1.94700  -0.00000  -0.00005   0.00002  -0.00003   1.94696
   A23        1.96930  -0.00000   0.00004   0.00000   0.00004   1.96934
   A24        1.89339  -0.00001   0.00000  -0.00005  -0.00005   1.89334
   A25        1.86271  -0.00000  -0.00001   0.00006   0.00005   1.86276
   A26        2.02302   0.00002  -0.00001   0.00001   0.00000   2.02302
   A27        1.85779   0.00000   0.00003   0.00003   0.00005   1.85785
   A28        1.90545  -0.00001  -0.00004  -0.00004  -0.00007   1.90538
   A29        1.91427  -0.00000   0.00004  -0.00000   0.00003   1.91430
   A30        1.89533  -0.00000  -0.00001   0.00000  -0.00001   1.89532
   A31        1.97182  -0.00000  -0.00001  -0.00001  -0.00001   1.97181
   A32        2.06158   0.00000   0.00001  -0.00002  -0.00001   2.06156
   A33        1.89656  -0.00000   0.00001  -0.00001  -0.00000   1.89656
   A34        1.88013  -0.00000   0.00002   0.00000   0.00002   1.88015
   A35        1.74908   0.00000  -0.00001   0.00003   0.00003   1.74911
   A36        2.08042  -0.00001   0.00002  -0.00002  -0.00000   2.08042
   A37        2.06629   0.00000   0.00001   0.00002   0.00004   2.06632
   A38        2.13485   0.00000  -0.00003  -0.00000  -0.00003   2.13482
   A39        1.86064   0.00000   0.00001   0.00003   0.00004   1.86068
   A40        1.94342  -0.00000  -0.00002  -0.00003  -0.00004   1.94338
   A41        1.91602   0.00000   0.00002  -0.00002  -0.00000   1.91601
   A42        1.91889  -0.00000  -0.00002  -0.00006  -0.00008   1.91881
   A43        1.90410   0.00000   0.00003   0.00004   0.00007   1.90417
   A44        1.91963   0.00000  -0.00001   0.00003   0.00002   1.91965
   A45        1.89686  -0.00000  -0.00003   0.00004   0.00000   1.89687
   A46        1.87086  -0.00001  -0.00013   0.00005  -0.00008   1.87078
   A47        1.87263   0.00000   0.00012  -0.00008   0.00005   1.87267
   A48        1.95885  -0.00000  -0.00000  -0.00001  -0.00001   1.95884
   A49        1.89444   0.00000  -0.00001   0.00001   0.00000   1.89444
   A50        1.96707   0.00001   0.00005  -0.00002   0.00003   1.96710
   A51        1.81145   0.00000   0.00003  -0.00003   0.00000   1.81146
   A52        1.85915  -0.00000  -0.00002   0.00000  -0.00002   1.85914
   A53        1.91605   0.00000   0.00005  -0.00001   0.00003   1.91609
   A54        1.96636  -0.00000  -0.00009   0.00010   0.00001   1.96636
   A55        1.96735   0.00000   0.00003  -0.00004  -0.00001   1.96734
   A56        1.93579   0.00000   0.00001  -0.00003  -0.00001   1.93578
   A57        1.80189   0.00000  -0.00001  -0.00001  -0.00002   1.80187
   A58        2.04623  -0.00000  -0.00009   0.00009   0.00000   2.04623
   A59        2.11213  -0.00000   0.00005  -0.00003   0.00001   2.11214
   A60        1.85914  -0.00000   0.00006  -0.00007  -0.00001   1.85914
   A61        1.78417  -0.00000  -0.00002   0.00001  -0.00001   1.78416
   A62        1.82744   0.00000   0.00002  -0.00000   0.00001   1.82745
   A63        1.94772   0.00001  -0.00001   0.00004   0.00003   1.94776
   A64        1.92672  -0.00000  -0.00001  -0.00001  -0.00001   1.92671
   A65        1.75075  -0.00000  -0.00017   0.00012  -0.00005   1.75069
   A66        1.95258  -0.00000   0.00004  -0.00002   0.00002   1.95260
   A67        1.92151   0.00000   0.00008  -0.00005   0.00003   1.92155
   A68        1.95555  -0.00000   0.00005  -0.00007  -0.00003   1.95552
   A69        1.86872  -0.00000   0.00001  -0.00001   0.00000   1.86872
   A70        1.88411  -0.00000   0.00002   0.00005   0.00006   1.88417
   A71        1.91662   0.00000  -0.00010   0.00006  -0.00004   1.91658
   A72        1.94051  -0.00000  -0.00003  -0.00005  -0.00008   1.94043
   A73        1.89284  -0.00000   0.00000  -0.00001  -0.00001   1.89283
   A74        1.95896  -0.00000   0.00009  -0.00003   0.00006   1.95901
   A75        1.96178   0.00000  -0.00029   0.00011  -0.00018   1.96160
   A76        1.88860  -0.00000   0.00013  -0.00006   0.00007   1.88867
   A77        1.89510  -0.00000   0.00005   0.00001   0.00006   1.89516
   A78        1.77655  -0.00000   0.00005   0.00005   0.00010   1.77665
   A79        2.02941   0.00000  -0.00001   0.00001   0.00000   2.02942
   A80        1.90456   0.00000   0.00010  -0.00015  -0.00005   1.90451
   A81        1.97010   0.00000  -0.00003   0.00001  -0.00002   1.97008
   A82        1.92248  -0.00000  -0.00005   0.00001  -0.00004   1.92244
   A83        1.83838  -0.00000  -0.00003   0.00001  -0.00002   1.83836
   A84        1.85626   0.00000  -0.00001   0.00003   0.00003   1.85629
   A85        1.94184  -0.00000   0.00008  -0.00007   0.00002   1.94186
   A86        1.93643   0.00000   0.00003   0.00001   0.00004   1.93647
   A87        1.94731  -0.00000  -0.00000  -0.00001  -0.00001   1.94730
   A88        1.94013  -0.00000   0.00003  -0.00008  -0.00005   1.94008
   A89        1.92528   0.00000   0.00001   0.00000   0.00001   1.92529
   A90        1.90305   0.00000  -0.00001   0.00004   0.00003   1.90308
   A91        1.87794   0.00000  -0.00002   0.00003   0.00001   1.87794
   A92        1.86733   0.00000  -0.00001   0.00003   0.00002   1.86734
   A93        1.77062   0.00000   0.00003  -0.00003   0.00000   1.77063
   A94        1.94287  -0.00000  -0.00003  -0.00000  -0.00003   1.94284
   A95        1.95282   0.00000   0.00002  -0.00002  -0.00000   1.95282
   A96        1.95556   0.00000   0.00004  -0.00001   0.00003   1.95559
   A97        1.94143  -0.00000  -0.00003   0.00001  -0.00002   1.94141
   A98        1.89906   0.00000  -0.00003   0.00005   0.00002   1.89908
   A99        1.91039   0.00000  -0.00004   0.00001  -0.00003   1.91036
   A100       1.93532  -0.00001  -0.00004   0.00002  -0.00002   1.93530
   A101       1.92443   0.00001   0.00007  -0.00005   0.00002   1.92445
   A102       1.90772   0.00000   0.00006  -0.00000   0.00005   1.90777
   A103       1.90267  -0.00000  -0.00000  -0.00002  -0.00002   1.90265
   A104       1.88283   0.00000  -0.00004   0.00004  -0.00000   1.88283
   A105       1.84948  -0.00000  -0.00002   0.00001  -0.00001   1.84947
   A106       1.96544   0.00000   0.00003  -0.00001   0.00001   1.96546
   A107       1.88526   0.00000   0.00002  -0.00001   0.00000   1.88527
   A108       1.96235  -0.00000   0.00004  -0.00003   0.00001   1.96236
   A109       1.91683  -0.00000  -0.00008   0.00002  -0.00006   1.91677
   A110       1.88309   0.00000   0.00001   0.00003   0.00004   1.88312
   A111       1.97850   0.00001   0.00001  -0.00001   0.00001   1.97851
   A112       1.92116  -0.00001  -0.00006  -0.00001  -0.00007   1.92109
   A113       1.87603  -0.00000   0.00011  -0.00012  -0.00001   1.87602
   A114       1.92031   0.00001  -0.00003   0.00005   0.00002   1.92033
   A115       1.88880  -0.00000  -0.00003   0.00004   0.00001   1.88880
   A116       1.87543   0.00000   0.00000   0.00005   0.00005   1.87548
   A117       1.87476  -0.00001  -0.00005  -0.00009  -0.00015   1.87461
   A118       1.93808   0.00001   0.00002   0.00007   0.00009   1.93817
   A119       1.90934   0.00000   0.00001  -0.00001  -0.00000   1.90934
   A120       2.03873   0.00000   0.00001   0.00001   0.00002   2.03875
   A121       1.83766  -0.00000  -0.00003   0.00002  -0.00001   1.83765
   A122       1.86019   0.00000   0.00003   0.00001   0.00004   1.86023
   A123       1.93172  -0.00000   0.00001  -0.00004  -0.00002   1.93170
   A124       1.72588   0.00000   0.00001   0.00002   0.00002   1.72590
   A125       1.95907   0.00000   0.00010  -0.00009   0.00001   1.95908
   A126       2.05647  -0.00000  -0.00003   0.00004   0.00001   2.05648
   A127       1.87784  -0.00000  -0.00009   0.00007  -0.00003   1.87781
   A128       1.91167  -0.00000   0.00003  -0.00001   0.00002   1.91169
   A129       1.87414  -0.00001  -0.00001  -0.00002  -0.00003   1.87411
   A130       1.94899   0.00000   0.00001   0.00000   0.00001   1.94900
   A131       1.94334  -0.00000  -0.00002   0.00000  -0.00002   1.94333
   A132       1.89701   0.00000  -0.00000   0.00002   0.00002   1.89703
   A133       1.89744   0.00000   0.00000   0.00001   0.00001   1.89745
   A134       1.90162   0.00000   0.00002  -0.00001   0.00001   1.90163
   A135       1.86049  -0.00001  -0.00014   0.00007  -0.00007   1.86042
   A136       1.95738  -0.00001  -0.00016  -0.00009  -0.00024   1.95714
   A137       1.93847   0.00001  -0.00006   0.00003  -0.00003   1.93844
   A138       1.91120   0.00001   0.00025  -0.00002   0.00023   1.91143
   A139       1.89813   0.00001   0.00001  -0.00003  -0.00002   1.89811
   A140       1.89712  -0.00000   0.00009   0.00005   0.00014   1.89726
   A141       1.87633  -0.00001  -0.00001  -0.00003  -0.00004   1.87629
   A142       1.96613   0.00000   0.00000  -0.00001  -0.00000   1.96612
   A143       1.94712  -0.00000  -0.00001  -0.00001  -0.00002   1.94710
   A144       1.88915   0.00000   0.00000   0.00002   0.00002   1.88917
   A145       1.89816   0.00000   0.00001   0.00001   0.00002   1.89818
   A146       1.88524   0.00000   0.00000   0.00002   0.00002   1.88526
   A147       1.94287  -0.00000   0.00001  -0.00004  -0.00003   1.94284
   A148       1.96189   0.00000   0.00001   0.00003   0.00004   1.96193
   A149       1.87252  -0.00001  -0.00001  -0.00004  -0.00005   1.87247
   A150       1.89388   0.00000   0.00000   0.00003   0.00003   1.89392
   A151       1.89780   0.00000  -0.00001   0.00001   0.00000   1.89781
   A152       1.89333   0.00000  -0.00001   0.00001   0.00000   1.89333
   A153       1.92382  -0.00000   0.00001  -0.00003  -0.00002   1.92380
   A154       1.91392  -0.00000  -0.00001   0.00002   0.00001   1.91393
   A155       1.94502   0.00000   0.00004  -0.00001   0.00002   1.94505
   A156       1.89221  -0.00000  -0.00003   0.00002  -0.00002   1.89219
   A157       1.89382  -0.00000  -0.00002  -0.00000  -0.00002   1.89380
   A158       1.89399  -0.00000   0.00001   0.00001   0.00003   1.89402
    D1        2.52241  -0.00001  -0.00039  -0.00008  -0.00047   2.52195
    D2        0.40157  -0.00000  -0.00030  -0.00012  -0.00042   0.40115
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    D4        0.96617   0.00001   0.00011   0.00015   0.00026   0.96643
    D5       -1.19296  -0.00000   0.00018   0.00010   0.00028  -1.19269
    D6        3.05270   0.00000   0.00015   0.00012   0.00026   3.05297
    D7       -2.91091  -0.00000  -0.00006  -0.00018  -0.00024  -2.91115
    D8        0.29056   0.00000  -0.00006  -0.00016  -0.00022   0.29034
    D9        1.66666  -0.00000   0.00008   0.00002   0.00010   1.66676
   D10       -0.51632  -0.00000   0.00003   0.00003   0.00006  -0.51627
   D11       -2.58166   0.00000   0.00007   0.00005   0.00012  -2.58154
   D12       -2.59018  -0.00000  -0.00047  -0.00055  -0.00102  -2.59120
   D13        1.44428   0.00000  -0.00046  -0.00054  -0.00100   1.44328
   D14       -0.60410  -0.00001  -0.00052  -0.00058  -0.00110  -0.60520
   D15        1.03686  -0.00000  -0.00096  -0.00029  -0.00125   1.03561
   D16       -1.09203  -0.00001  -0.00098  -0.00032  -0.00130  -1.09332
   D17        3.11124  -0.00001  -0.00097  -0.00032  -0.00129   3.10996
   D18        3.13952   0.00000   0.00020   0.00028   0.00049   3.14001
   D19       -1.06462  -0.00000   0.00010   0.00039   0.00049  -1.06414
   D20        1.03249  -0.00000   0.00013   0.00035   0.00048   1.03297
   D21       -1.60995   0.00001  -0.00099   0.00034  -0.00065  -1.61059
   D22        0.33795   0.00001  -0.00101   0.00043  -0.00058   0.33738
   D23        2.40306   0.00001  -0.00079   0.00023  -0.00056   2.40250
   D24       -3.12014  -0.00001  -0.00820   0.00003  -0.00817  -3.12831
   D25        1.07155  -0.00000  -0.00833   0.00006  -0.00827   1.06328
   D26       -1.05513  -0.00000  -0.00830   0.00004  -0.00826  -1.06338
   D27        2.73813  -0.00000  -0.00001  -0.00001  -0.00002   2.73811
   D28       -1.39290  -0.00000   0.00004  -0.00005  -0.00001  -1.39290
   D29        0.68478   0.00000   0.00008  -0.00003   0.00005   0.68484
   D30       -3.11695   0.00000  -0.00004   0.00003  -0.00001  -3.11696
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   D32       -1.03731  -0.00000  -0.00004   0.00001  -0.00003  -1.03733
   D33        0.97515  -0.00000  -0.00029  -0.00003  -0.00032   0.97484
   D34        3.08044  -0.00000  -0.00029  -0.00004  -0.00033   3.08010
   D35       -1.17079  -0.00000  -0.00031  -0.00002  -0.00032  -1.17111
   D36       -2.99587  -0.00000  -0.00040   0.00018  -0.00022  -2.99609
   D37        1.20937  -0.00000  -0.00039   0.00017  -0.00022   1.20914
   D38       -0.92066  -0.00000  -0.00041   0.00018  -0.00023  -0.92089
   D39       -0.65025   0.00000   0.00002   0.00011   0.00013  -0.65012
   D40       -2.64581   0.00000  -0.00000   0.00008   0.00007  -2.64574
   D41        1.49980  -0.00001  -0.00003   0.00003  -0.00001   1.49980
   D42        2.78826  -0.00000  -0.00007   0.00002  -0.00005   2.78821
   D43        0.79270  -0.00000  -0.00010  -0.00001  -0.00011   0.79259
   D44       -1.34488  -0.00001  -0.00013  -0.00006  -0.00019  -1.34507
   D45       -0.34965  -0.00000   0.00013  -0.00021  -0.00008  -0.34972
   D46        1.71646  -0.00002  -0.00005  -0.00012  -0.00017   1.71629
   D47       -2.38096  -0.00001   0.00000  -0.00014  -0.00014  -2.38109
   D48        2.48841   0.00000   0.00024  -0.00012   0.00012   2.48854
   D49       -1.72867  -0.00001   0.00006  -0.00004   0.00003  -1.72864
   D50        0.45710  -0.00000   0.00012  -0.00005   0.00006   0.45716
   D51        1.24113  -0.00000  -0.00003   0.00010   0.00007   1.24119
   D52       -2.87353  -0.00000  -0.00001   0.00010   0.00009  -2.87344
   D53       -0.68702  -0.00000   0.00014  -0.00004   0.00010  -0.68692
   D54       -1.60646   0.00000  -0.00012   0.00001  -0.00011  -1.60657
   D55        0.56207   0.00000  -0.00010   0.00002  -0.00008   0.56198
   D56        2.74858   0.00000   0.00005  -0.00013  -0.00008   2.74850
   D57       -0.57713  -0.00000  -0.00001   0.00006   0.00004  -0.57709
   D58       -2.58115   0.00000   0.00004   0.00002   0.00006  -2.58109
   D59        1.49495   0.00000   0.00008   0.00001   0.00008   1.49504
   D60        1.43545  -0.00000  -0.00004   0.00010   0.00006   1.43551
   D61       -0.56857   0.00000   0.00001   0.00006   0.00007  -0.56850
   D62       -2.77565   0.00000   0.00005   0.00004   0.00009  -2.77555
   D63       -2.61647  -0.00000   0.00007  -0.00004   0.00003  -2.61644
   D64        1.66270   0.00000   0.00012  -0.00008   0.00004   1.66274
   D65       -0.54438   0.00000   0.00016  -0.00010   0.00006  -0.54432
   D66        0.70716   0.00000   0.00003   0.00004   0.00008   0.70724
   D67       -1.44695   0.00000  -0.00001   0.00007   0.00006  -1.44689
   D68        2.73931   0.00000   0.00000   0.00004   0.00004   2.73935
   D69       -1.30877   0.00000  -0.00000   0.00006   0.00005  -1.30872
   D70        2.82030   0.00000  -0.00005   0.00008   0.00004   2.82034
   D71        0.72337  -0.00000  -0.00003   0.00005   0.00002   0.72339
   D72        2.73958  -0.00000  -0.00014   0.00018   0.00004   2.73961
   D73        0.58547  -0.00000  -0.00018   0.00021   0.00002   0.58549
   D74       -1.51146  -0.00000  -0.00017   0.00017   0.00001  -1.51146
   D75        2.86159  -0.00000   0.00003   0.00008   0.00011   2.86170
   D76        0.82436  -0.00000  -0.00000   0.00013   0.00013   0.82449
   D77       -1.44440  -0.00000   0.00002   0.00007   0.00009  -1.44431
   D78       -1.40554   0.00000   0.00005   0.00007   0.00012  -1.40541
   D79        2.84041  -0.00000   0.00003   0.00012   0.00015   2.84056
   D80        0.57166   0.00000   0.00005   0.00006   0.00011   0.57176
   D81        0.73581   0.00000   0.00012   0.00003   0.00015   0.73596
   D82       -1.30142   0.00000   0.00009   0.00008   0.00017  -1.30125
   D83        2.71301   0.00000   0.00011   0.00002   0.00013   2.71314
   D84        3.02993   0.00000   0.00007  -0.00000   0.00007   3.03000
   D85        0.84971  -0.00000   0.00006  -0.00004   0.00002   0.84973
   D86       -1.31789  -0.00000  -0.00011   0.00010  -0.00002  -1.31791
   D87        0.92823   0.00000   0.00001   0.00006   0.00008   0.92831
   D88       -1.25199  -0.00000  -0.00000   0.00003   0.00003  -1.25196
   D89        2.86359  -0.00000  -0.00017   0.00016  -0.00001   2.86358
   D90       -1.19074   0.00000  -0.00000   0.00005   0.00004  -1.19070
   D91        2.91222  -0.00000  -0.00002   0.00001  -0.00001   2.91222
   D92        0.74462  -0.00000  -0.00019   0.00015  -0.00005   0.74458
   D93        2.90996   0.00000  -0.00002  -0.00002  -0.00003   2.90993
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   D95        0.81700   0.00000  -0.00003   0.00003  -0.00000   0.81700
   D96       -1.25771   0.00000  -0.00001   0.00000  -0.00000  -1.25771
   D97        0.84835  -0.00000   0.00001   0.00002   0.00003   0.84838
   D98        2.93251   0.00000  -0.00002   0.00004   0.00002   2.93254
   D99        0.84610  -0.00000  -0.00005   0.00003  -0.00002   0.84608
   D100       2.95216  -0.00000  -0.00003   0.00005   0.00002   2.95217
   D101      -1.24686   0.00000  -0.00006   0.00007   0.00001  -1.24685
   D102       1.17908  -0.00000   0.00002   0.00018   0.00020   1.17927
   D103      -2.91436  -0.00000   0.00001   0.00020   0.00021  -2.91415
   D104      -0.85468  -0.00000   0.00004   0.00023   0.00027  -0.85441
   D105      -0.95942  -0.00000   0.00009   0.00011   0.00020  -0.95922
   D106       1.23034   0.00000   0.00008   0.00013   0.00021   1.23055
   D107      -2.99317   0.00000   0.00011   0.00016   0.00027  -2.99290
   D108      -2.97756  -0.00000   0.00010   0.00008   0.00018  -2.97738
   D109      -0.78780   0.00000   0.00009   0.00011   0.00020  -0.78761
   D110       1.27188   0.00000   0.00012   0.00013   0.00025   1.27213
   D111      -1.02631   0.00001   0.00004   0.00028   0.00032  -1.02599
   D112      -3.10821   0.00001   0.00008   0.00027   0.00035  -3.10786
   D113       1.07753   0.00001   0.00005   0.00024   0.00029   1.07782
   D114       1.11741  -0.00000   0.00001   0.00018   0.00019   1.11760
   D115      -0.96449  -0.00000   0.00005   0.00017   0.00022  -0.96427
   D116      -3.06193  -0.00000   0.00001   0.00015   0.00016  -3.06177
   D117      -3.13642  -0.00000   0.00004   0.00019   0.00023  -3.13619
   D118       1.06487  -0.00000   0.00008   0.00018   0.00026   1.06513
   D119      -1.03257  -0.00000   0.00004   0.00016   0.00020  -1.03237
   D120       3.06847   0.00000  -0.00003   0.00003   0.00000   3.06847
   D121      -1.13168   0.00000   0.00003  -0.00000   0.00002  -1.13166
   D122       0.99743   0.00000  -0.00002   0.00005   0.00003   0.99746
   D123      -1.11013  -0.00000  -0.00004   0.00002  -0.00002  -1.11015
   D124       0.97290  -0.00000   0.00001  -0.00001   0.00000   0.97290
   D125       3.10201  -0.00000  -0.00004   0.00004   0.00000   3.10202
   D126       0.85844  -0.00000  -0.00002   0.00004   0.00001   0.85845
   D127       2.94147  -0.00000   0.00003   0.00000   0.00003   2.94151
   D128      -1.21260  -0.00000  -0.00002   0.00005   0.00004  -1.21256
   D129      -0.89723   0.00000  -0.00000   0.00007   0.00006  -0.89717
   D130      -3.06728   0.00000   0.00002   0.00003   0.00005  -3.06723
   D131       1.20114   0.00000  -0.00005   0.00006   0.00002   1.20115
   D132      -3.05080   0.00000  -0.00000   0.00007   0.00007  -3.05073
   D133       1.06234   0.00000   0.00002   0.00004   0.00006   1.06240
   D134      -0.95244  -0.00000  -0.00005   0.00007   0.00003  -0.95241
   D135       1.25118   0.00000  -0.00002   0.00007   0.00005   1.25124
   D136      -0.91886   0.00000   0.00001   0.00003   0.00004  -0.91882
   D137      -2.93364  -0.00000  -0.00006   0.00007   0.00001  -2.93362
   D138       1.56961  -0.00000   0.00001   0.00015   0.00016   1.56977
   D139      -0.52112   0.00000   0.00003   0.00019   0.00022  -0.52090
   D140      -2.66191   0.00000  -0.00003   0.00016   0.00013  -2.66178
   D141      -1.51013   0.00000   0.00001   0.00017   0.00018  -1.50995
   D142       2.68232   0.00000   0.00003   0.00022   0.00024   2.68257
   D143       0.54154   0.00000  -0.00003   0.00019   0.00015   0.54169
   D144       1.17326  -0.00000  -0.00007   0.00003  -0.00004   1.17322
   D145      -0.95514  -0.00000  -0.00009   0.00004  -0.00004  -0.95518
   D146      -3.02360  -0.00000  -0.00009   0.00006  -0.00004  -3.02363
   D147      -3.05179  -0.00000  -0.00008   0.00001  -0.00007  -3.05187
   D148       1.10299  -0.00000  -0.00010   0.00003  -0.00007   1.10292
   D149      -0.96547  -0.00000  -0.00011   0.00004  -0.00006  -0.96553
   D150      -0.95471  -0.00000  -0.00007   0.00005  -0.00002  -0.95474
   D151      -3.08311   0.00000  -0.00008   0.00006  -0.00002  -3.08313
   D152       1.13161   0.00000  -0.00009   0.00008  -0.00001   1.13160
   D153       0.83411  -0.00000  -0.00007  -0.00017  -0.00025   0.83387
   D154      -1.32355   0.00000  -0.00003  -0.00012  -0.00014  -1.32369
   D155       2.91223   0.00000  -0.00002  -0.00015  -0.00017   2.91206
   D156      -1.19888  -0.00001  -0.00011  -0.00022  -0.00033  -1.19921
   D157       2.92665  -0.00000  -0.00006  -0.00016  -0.00023   2.92642
   D158       0.87924   0.00000  -0.00006  -0.00020  -0.00026   0.87898
   D159       2.97830  -0.00001  -0.00009  -0.00020  -0.00029   2.97800
   D160       0.82064   0.00000  -0.00005  -0.00014  -0.00019   0.82045
   D161      -1.22677   0.00000  -0.00005  -0.00017  -0.00022  -1.22699
   D162      -0.84012  -0.00001  -0.00003   0.00009   0.00006  -0.84006
   D163       1.13486  -0.00001  -0.00005   0.00011   0.00006   1.13492
   D164      -2.92445  -0.00001  -0.00008   0.00012   0.00004  -2.92441
   D165      -2.92153   0.00000   0.00009   0.00002   0.00011  -2.92142
   D166      -0.94655   0.00000   0.00007   0.00004   0.00011  -0.94644
   D167       1.27733   0.00000   0.00004   0.00005   0.00009   1.27742
   D168       1.21630  -0.00000   0.00007   0.00002   0.00009   1.21639
   D169      -3.09190  -0.00000   0.00005   0.00004   0.00008  -3.09181
   D170      -0.86802  -0.00000   0.00002   0.00005   0.00007  -0.86795
   D171       1.24209  -0.00000   0.00012  -0.00007   0.00005   1.24214
   D172      -0.77464  -0.00000   0.00007  -0.00008  -0.00001  -0.77466
   D173      -2.84185  -0.00000  -0.00008   0.00006  -0.00002  -2.84187
   D174      -2.99423  -0.00000   0.00014  -0.00006   0.00008  -2.99415
   D175       1.27223  -0.00000   0.00009  -0.00007   0.00002   1.27225
   D176      -0.79498  -0.00001  -0.00005   0.00007   0.00001  -0.79497
   D177      -0.81330  -0.00000   0.00017  -0.00007   0.00010  -0.81320
   D178      -2.83003   0.00000   0.00012  -0.00008   0.00004  -2.82999
   D179       1.38595  -0.00000  -0.00003   0.00006   0.00003   1.38597
   D180       1.60554   0.00000   0.00002  -0.00008  -0.00006   1.60548
   D181      -2.71064   0.00000   0.00002  -0.00006  -0.00004  -2.71069
   D182      -0.54070   0.00000  -0.00005   0.00001  -0.00004  -0.54074
   D183      -0.40444  -0.00000  -0.00007  -0.00001  -0.00008  -0.40452
   D184       1.56257  -0.00000  -0.00007   0.00001  -0.00006   1.56250
   D185      -2.55068  -0.00000  -0.00014   0.00008  -0.00006  -2.55074
   D186      -2.62778   0.00000   0.00003  -0.00010  -0.00007  -2.62785
   D187      -0.66077   0.00000   0.00002  -0.00008  -0.00005  -0.66083
   D188       1.50917   0.00000  -0.00005  -0.00001  -0.00005   1.50912
   D189      -0.38686   0.00000   0.00002   0.00003   0.00005  -0.38681
   D190       1.68506   0.00000  -0.00004   0.00008   0.00004   1.68510
   D191      -2.50892   0.00000  -0.00005   0.00010   0.00006  -2.50886
   D192      -2.39265  -0.00000   0.00003   0.00004   0.00008  -2.39258
   D193      -0.32073  -0.00000  -0.00003   0.00009   0.00007  -0.32066
   D194       1.76848   0.00000  -0.00003   0.00012   0.00008   1.76856
   D195       2.00854  -0.00000   0.00003   0.00006   0.00008   2.00862
   D196      -2.20272   0.00000  -0.00003   0.00011   0.00008  -2.20264
   D197      -0.11352   0.00000  -0.00004   0.00013   0.00009  -0.11342
   D198       2.98757  -0.00000  -0.00003  -0.00003  -0.00006   2.98751
   D199       0.90848  -0.00000  -0.00004  -0.00001  -0.00005   0.90843
   D200      -1.24452  -0.00000   0.00009  -0.00012  -0.00003  -1.24455
   D201      -1.30923  -0.00000  -0.00004  -0.00005  -0.00008  -1.30932
   D202       2.89486  -0.00000  -0.00004  -0.00003  -0.00008   2.89478
   D203       0.74186   0.00000   0.00009  -0.00015  -0.00006   0.74180
   D204       0.62735  -0.00000   0.00003  -0.00012  -0.00009   0.62725
   D205      -1.45174  -0.00000   0.00002  -0.00011  -0.00008  -1.45183
   D206       2.67844   0.00000   0.00015  -0.00022  -0.00007   2.67837
   D207      -0.96181   0.00000   0.00011   0.00003   0.00014  -0.96167
   D208       1.18784   0.00000   0.00015  -0.00006   0.00009   1.18793
   D209      -3.07593   0.00000   0.00012   0.00001   0.00013  -3.07580
   D210       1.09236   0.00000   0.00012   0.00005   0.00017   1.09253
   D211      -3.04117  -0.00000   0.00016  -0.00004   0.00012  -3.04105
   D212      -1.02175  -0.00000   0.00013   0.00003   0.00016  -1.02159
   D213      -3.02900   0.00000   0.00022  -0.00003   0.00019  -3.02882
   D214      -0.87935  -0.00000   0.00025  -0.00011   0.00014  -0.87921
   D215       1.14007  -0.00000   0.00022  -0.00004   0.00018   1.14025
   D216       1.03457  -0.00000  -0.00002  -0.00012  -0.00014   1.03443
   D217      -1.08819   0.00000   0.00002  -0.00015  -0.00013  -1.08832
   D218       3.14083  -0.00000   0.00004  -0.00018  -0.00015   3.14068
   D219      -1.01024  -0.00000  -0.00003  -0.00011  -0.00014  -1.01038
   D220      -3.13300   0.00000   0.00001  -0.00013  -0.00013  -3.13313
   D221       1.09601   0.00000   0.00003  -0.00017  -0.00014   1.09587
   D222      -3.13397  -0.00000  -0.00007  -0.00004  -0.00011  -3.13408
   D223       1.02646   0.00000  -0.00004  -0.00006  -0.00010   1.02636
   D224      -1.02771   0.00000  -0.00002  -0.00010  -0.00011  -1.02783
   D225      -1.12102  -0.00000   0.00008  -0.00028  -0.00020  -1.12122
   D226       1.03857   0.00000  -0.00001  -0.00026  -0.00027   1.03831
   D227       3.08295   0.00000  -0.00004  -0.00015  -0.00019   3.08276
   D228       0.91556  -0.00000   0.00004  -0.00027  -0.00023   0.91534
   D229       3.07516   0.00000  -0.00005  -0.00025  -0.00029   3.07487
   D230      -1.16365   0.00000  -0.00007  -0.00014  -0.00022  -1.16387
   D231       3.06630  -0.00000   0.00007  -0.00036  -0.00029   3.06601
   D232      -1.05729  -0.00000  -0.00002  -0.00034  -0.00036  -1.05765
   D233       0.98709   0.00000  -0.00005  -0.00023  -0.00028   0.98680
   D234       2.33574   0.00001  -0.00038   0.00014  -0.00024   2.33550
   D235      -1.83981   0.00001  -0.00042   0.00016  -0.00026  -1.84007
   D236       0.22678   0.00000  -0.00042   0.00016  -0.00025   0.22653
   D237       0.10336   0.00000  -0.00002  -0.00003  -0.00006   0.10330
   D238       2.21100   0.00000  -0.00006  -0.00001  -0.00007   2.21093
   D239      -2.00560   0.00000  -0.00006  -0.00001  -0.00007  -2.00566
   D240      -1.89247   0.00000  -0.00015  -0.00001  -0.00015  -1.89262
   D241       0.21517   0.00000  -0.00019   0.00002  -0.00017   0.21500
   D242       2.28176  -0.00000  -0.00018   0.00002  -0.00016   2.28160
   D243      -0.45542  -0.00000   0.00004  -0.00010  -0.00006  -0.45548
   D244      -2.52938   0.00000   0.00003  -0.00007  -0.00004  -2.52942
   D245       1.62378   0.00000   0.00007  -0.00013  -0.00007   1.62371
   D246      -2.59574   0.00000   0.00005  -0.00007  -0.00003  -2.59576
   D247       1.61349   0.00000   0.00004  -0.00005  -0.00001   1.61348
   D248      -0.51654   0.00000   0.00007  -0.00011  -0.00004  -0.51657
   D249       1.62452  -0.00000  -0.00002  -0.00007  -0.00009   1.62442
   D250      -0.44944  -0.00000  -0.00003  -0.00005  -0.00008  -0.44952
   D251      -2.57947  -0.00000   0.00000  -0.00011  -0.00010  -2.57957
   D252      -1.75764   0.00000   0.00008  -0.00016  -0.00008  -1.75772
   D253       0.33025  -0.00000   0.00010  -0.00018  -0.00008   0.33017
   D254       2.44659  -0.00000   0.00004  -0.00015  -0.00012   2.44648
   D255       2.55886   0.00000   0.00005  -0.00012  -0.00007   2.55879
   D256      -1.63643  -0.00000   0.00007  -0.00014  -0.00007  -1.63650
   D257       0.47991  -0.00000   0.00001  -0.00011  -0.00011   0.47980
   D258       0.39639   0.00000   0.00004  -0.00014  -0.00010   0.39628
   D259       2.48428  -0.00000   0.00006  -0.00016  -0.00010   2.48418
   D260      -1.68256  -0.00000  -0.00001  -0.00013  -0.00014  -1.68270
         Item               Value     Threshold  Converged?
 Maximum Force            0.000040     0.000450     YES
 RMS     Force            0.000005     0.000300     YES
 Maximum Displacement     0.015199     0.001800     NO 
 RMS     Displacement     0.001397     0.001200     NO 
 Predicted change in Energy=-4.415054D-08
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C25H39NO9
 Framework group  C1[X(C25H39NO9)]
 Deg. of freedom   216
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -0.335195   -2.497467    1.487196
      2          1           0       -0.976203   -3.086068    1.047094
      3          8           0        5.279582   -1.106158   -0.812215
      4          1           0        5.379754   -0.908420    0.136823
      5          8           0        2.179144    0.661920    1.609409
      6          8           0        0.784014    3.386277   -0.187768
      7          8           0       -1.770483   -2.590498   -0.713067
      8          1           0       -0.994938   -2.771444   -1.276083
      9          8           0        0.862734   -2.526155   -1.210359
     10          8           0       -4.645014    0.317423    1.201962
     11          8           0       -3.874353   -0.507993   -1.894474
     12          8           0        4.189221   -0.207386    1.561857
     13          7           0       -0.064136   -0.186728    1.519585
     14          6           0       -2.805933   -1.050490    0.703684
     15          1           0       -3.618378   -1.574950    0.187093
     16          1           0       -2.689858   -1.525540    1.688357
     17          6           0        0.783899    1.005683   -0.419463
     18          6           0       -0.430315   -0.228173    2.930976
     19          1           0       -1.341054   -0.831266    3.036493
     20          1           0       -0.702850    0.803038    3.219231
     21          6           0       -2.810137    0.357584   -1.649226
     22          1           0       -2.677069    1.015635   -2.535189
     23          6           0        3.183893    0.098377    0.954480
     24          6           0        2.959195    2.454233   -0.673825
     25          1           0        3.194329    2.617622    0.390517
     26          1           0        3.325809    3.340706   -1.217244
     27          6           0       -0.244327   -1.359511    0.669824
     28          6           0       -1.562260   -1.286081   -0.168074
     29          6           0       -0.650810    1.046134   -1.020793
     30          1           0       -0.488813    1.449443   -2.033106
     31          6           0        0.781534    0.850682    1.101456
     32          1           0        0.512482    1.784002    1.609718
     33          6           0        3.061214   -0.069555   -0.559394
     34          6           0        1.026108   -1.527598   -0.219618
     35          1           0        1.768573   -1.887108    0.513248
     36          6           0       -1.686603    1.982908   -0.331353
     37          1           0       -1.424453    2.216863    0.708832
     38          1           0       -1.738909    2.945036   -0.861488
     39          6           0        3.637831    1.205125   -1.203912
     40          1           0        4.722654    1.237330   -1.026964
     41          1           0        3.491010    1.122954   -2.296704
     42          6           0       -3.026961    1.236753   -0.413709
     43          1           0       -3.874355    1.924217   -0.555667
     44          6           0        1.565098   -0.238747   -0.899717
     45          1           0        1.456349   -0.360503   -1.989486
     46          6           0       -3.277656    0.391229    0.860019
     47          1           0       -2.740042    0.873353    1.699822
     48          6           0        3.906359   -1.276775   -1.022429
     49          1           0        3.557506   -2.197519   -0.520977
     50          1           0        3.751086   -1.411099   -2.106317
     51          6           0        1.450978    2.345296   -0.857716
     52          1           0        1.258358    2.425302   -1.946674
     53          6           0       -1.432040   -0.258919   -1.309007
     54          1           0       -0.981847   -0.774597   -2.171149
     55          6           0       -3.745487   -1.272293   -3.060140
     56          1           0       -4.702385   -1.793384   -3.219218
     57          1           0       -2.942345   -2.026687   -2.967065
     58          1           0       -3.537913   -0.631769   -3.942200
     59          6           0        1.280236   -3.834463   -0.875901
     60          1           0        1.091156   -4.460394   -1.760587
     61          1           0        0.726425   -4.239355   -0.013158
     62          1           0        2.360532   -3.860122   -0.647051
     63          6           0       -5.138771    1.440281    1.869762
     64          1           0       -6.198530    1.248921    2.100756
     65          1           0       -5.078098    2.362663    1.256950
     66          1           0       -4.593747    1.622526    2.819373
     67          6           0        0.711464    4.601580   -0.876351
     68          1           0        0.187144    4.484550   -1.846606
     69          1           0        1.710724    5.038983   -1.067185
     70          1           0        0.139112    5.300310   -0.247171
     71          6           0        0.638992   -0.763174    3.882923
     72          1           0        0.921549   -1.789671    3.600074
     73          1           0        0.243077   -0.781801    4.913687
     74          1           0        1.542903   -0.134905    3.866830
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.1879345           0.1082153           0.0972698
 Standard basis: def2SVPP (5D, 7F)
 There are   603 symmetry adapted cartesian basis functions of A   symmetry.
 There are   568 symmetry adapted basis functions of A   symmetry.
   568 basis functions,  1031 primitive gaussians,   603 cartesian basis functions
   134 alpha electrons      134 beta electrons
       nuclear repulsion energy      4768.3185816619 Hartrees.
 NAtoms=   74 NActive=   74 NUniq=   74 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Nuclear repulsion after empirical dispersion term =     4768.2217028826 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : C-PCM.
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : On-the-fly selection.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   74.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Chloroform, Eps=   4.711300 Eps(inf)=   2.090627
 ------------------------------------------------------------------------------
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   41616 NPrTT=  166748 LenC2=   38214 LenP2D=  100307.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   568 RedAO= T EigKep=  3.08D-04  NBF=   568
 NBsUse=   568 1.00D-06 EigRej= -1.00D+00 NBFU=   568
 Initial guess from the checkpoint file:  "checkpoint.chk"
 B after Tr=     0.000000    0.000000   -0.000000
         Rot=    1.000000    0.000077   -0.000000    0.000025 Ang=   0.01 deg.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Inv3:  Mode=1 IEnd=    42706587.
 Iteration    1 A*A^-1 deviation from unit magnitude is 8.88D-15 for   3772.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.55D-15 for   3749    904.
 Iteration    1 A^-1*A deviation from unit magnitude is 8.88D-15 for   3772.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.44D-15 for   3749    904.
 Error on total polarization charges =  0.00896
 SCF Done:  E(RwB97XD) =  -1706.07877444     A.U. after    7 cycles
            NFock=  7  Conv=0.51D-08     -V/T= 2.0094
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   41616 NPrTT=  166748 LenC2=   38214 LenP2D=  100307.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8           0.000004207    0.000002271    0.000005026
      2        1           0.000000719   -0.000002680    0.000000280
      3        8          -0.000000575   -0.000007001   -0.000004715
      4        1          -0.000001471    0.000003686    0.000002501
      5        8           0.000004524    0.000003948    0.000000231
      6        8          -0.000000060    0.000002268    0.000002572
      7        8           0.000001707   -0.000004131   -0.000002990
      8        1           0.000003877   -0.000001067    0.000000309
      9        8          -0.000000765    0.000010839    0.000004326
     10        8           0.000001290    0.000001070   -0.000001218
     11        8           0.000004097   -0.000001910   -0.000001316
     12        8           0.000001955    0.000001749   -0.000000384
     13        7           0.000000467    0.000000352   -0.000001743
     14        6           0.000000346    0.000000201   -0.000001671
     15        1          -0.000000133   -0.000000746    0.000000833
     16        1           0.000000377   -0.000000910   -0.000001585
     17        6          -0.000003916   -0.000001348    0.000001175
     18        6          -0.000001610    0.000002135   -0.000002307
     19        1          -0.000000875   -0.000000357   -0.000001201
     20        1          -0.000000326    0.000000749   -0.000001625
     21        6          -0.000000090   -0.000001166    0.000000928
     22        1           0.000000033    0.000000010    0.000001459
     23        6          -0.000000468    0.000001361   -0.000006677
     24        6           0.000001346    0.000000822    0.000000671
     25        1          -0.000000856    0.000000794    0.000000586
     26        1          -0.000000627    0.000001433    0.000001725
     27        6          -0.000003831   -0.000000768   -0.000011153
     28        6           0.000000945    0.000003022   -0.000001580
     29        6           0.000001561   -0.000000681    0.000001402
     30        1          -0.000000286   -0.000000366    0.000002428
     31        6          -0.000002860   -0.000002299    0.000003107
     32        1          -0.000003150    0.000000378    0.000001499
     33        6           0.000002275    0.000001521   -0.000000200
     34        6           0.000003101   -0.000006482    0.000004040
     35        1           0.000001304   -0.000001802   -0.000000615
     36        6           0.000000114   -0.000000018    0.000002349
     37        1          -0.000000365    0.000001510    0.000000931
     38        1          -0.000001643    0.000001279    0.000002036
     39        6          -0.000000198   -0.000000305   -0.000000211
     40        1           0.000000339    0.000001545    0.000000103
     41        1          -0.000000387    0.000000374    0.000001542
     42        6           0.000000625    0.000001692    0.000000903
     43        1          -0.000000156   -0.000000335    0.000001523
     44        6           0.000000737   -0.000005842    0.000000340
     45        1          -0.000001449   -0.000000131    0.000000530
     46        6           0.000000896   -0.000000859    0.000000573
     47        1          -0.000001950    0.000000497    0.000000318
     48        6          -0.000000839    0.000001854   -0.000001763
     49        1           0.000001189    0.000002907   -0.000004131
     50        1          -0.000000445   -0.000000345    0.000000788
     51        6          -0.000001048    0.000002170    0.000001664
     52        1          -0.000001099   -0.000000574    0.000000388
     53        6          -0.000000982    0.000000196    0.000000804
     54        1           0.000001216   -0.000000707    0.000001705
     55        6           0.000002130   -0.000002281    0.000003910
     56        1           0.000000423   -0.000001350    0.000002015
     57        1           0.000000476   -0.000002345   -0.000000405
     58        1           0.000002105   -0.000001169    0.000001353
     59        6           0.000000188   -0.000008360    0.000002552
     60        1           0.000000077    0.000002517   -0.000001676
     61        1           0.000004290   -0.000005705   -0.000013513
     62        1          -0.000003749   -0.000004484   -0.000001071
     63        6          -0.000000373   -0.000000847    0.000002798
     64        1          -0.000001147   -0.000000015   -0.000000549
     65        1          -0.000000691    0.000001394    0.000000841
     66        1          -0.000000165    0.000000919   -0.000000852
     67        6          -0.000001405   -0.000000556    0.000002009
     68        1          -0.000001092    0.000000789    0.000003332
     69        1          -0.000000608    0.000002853    0.000002807
     70        1          -0.000001639    0.000002927    0.000001681
     71        6          -0.000003032    0.000001528   -0.000000949
     72        1          -0.000000613    0.000001026   -0.000003500
     73        1          -0.000001082    0.000000712   -0.000002670
     74        1          -0.000000882    0.000002637   -0.000002619
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000013513 RMS     0.000002546

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000026775 RMS     0.000002002
 Search for a local minimum.
 Step number  44 out of a maximum of  444
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    8    9   10   11   12
                                                     13   14   15   16   17
                                                     18   19   20   21   22
                                                     23   24   25   26   27
                                                     28   29   30   31   32
                                                     33   34   35   36   37
                                                     38   39   40   41   42
                                                     43   44
 DE=  4.07D-08 DEPred=-4.42D-08 R=-9.22D-01
 Trust test=-9.22D-01 RLast= 1.48D-02 DXMaxT set to 5.00D-02
 ITU= -1  0  0 -1  0  0  1 -1  1 -1 -1  0 -1  1 -1  0  1 -1  0  0
 ITU=  1  0  0 -1  0  0  0  0  1  1  1  1  0  1  0  1  1  0  1  1
 ITU=  0  0  1  0
     Eigenvalues ---    0.00059   0.00290   0.00321   0.00441   0.00578
     Eigenvalues ---    0.00592   0.00636   0.00698   0.00723   0.00909
     Eigenvalues ---    0.01006   0.01086   0.01215   0.01256   0.01272
     Eigenvalues ---    0.01390   0.01416   0.01428   0.01483   0.01502
     Eigenvalues ---    0.01552   0.01677   0.01918   0.02194   0.02406
     Eigenvalues ---    0.02452   0.02458   0.02699   0.03135   0.03162
     Eigenvalues ---    0.03303   0.03357   0.03775   0.03838   0.04030
     Eigenvalues ---    0.04101   0.04190   0.04240   0.04369   0.04461
     Eigenvalues ---    0.04565   0.04630   0.04727   0.04769   0.04833
     Eigenvalues ---    0.04858   0.04990   0.05037   0.05244   0.05308
     Eigenvalues ---    0.05330   0.05368   0.05397   0.05438   0.05520
     Eigenvalues ---    0.05593   0.05615   0.05706   0.05781   0.05838
     Eigenvalues ---    0.05905   0.05932   0.06231   0.06567   0.06618
     Eigenvalues ---    0.06935   0.07087   0.07163   0.07217   0.07339
     Eigenvalues ---    0.07539   0.07847   0.07867   0.07924   0.08080
     Eigenvalues ---    0.08227   0.08365   0.08637   0.08964   0.09096
     Eigenvalues ---    0.09150   0.09806   0.09927   0.09933   0.09976
     Eigenvalues ---    0.10014   0.10129   0.10292   0.10429   0.10473
     Eigenvalues ---    0.10495   0.10531   0.10789   0.10820   0.11023
     Eigenvalues ---    0.11304   0.11622   0.11838   0.12302   0.12589
     Eigenvalues ---    0.13073   0.13311   0.14142   0.14536   0.14983
     Eigenvalues ---    0.15166   0.15801   0.15866   0.15959   0.15985
     Eigenvalues ---    0.15995   0.15999   0.16002   0.16006   0.16008
     Eigenvalues ---    0.16011   0.16080   0.16166   0.16340   0.16381
     Eigenvalues ---    0.16501   0.16542   0.17344   0.17993   0.18141
     Eigenvalues ---    0.18544   0.19056   0.19405   0.20666   0.21753
     Eigenvalues ---    0.22226   0.23189   0.23419   0.24110   0.24308
     Eigenvalues ---    0.24676   0.24895   0.25116   0.25312   0.25690
     Eigenvalues ---    0.25946   0.26084   0.26210   0.26283   0.26550
     Eigenvalues ---    0.27023   0.27340   0.27735   0.28237   0.28346
     Eigenvalues ---    0.28602   0.28694   0.29167   0.29499   0.29894
     Eigenvalues ---    0.30060   0.30810   0.31257   0.32618   0.34234
     Eigenvalues ---    0.35214   0.36897   0.37164   0.37760   0.39624
     Eigenvalues ---    0.39932   0.40517   0.41132   0.41694   0.42241
     Eigenvalues ---    0.42537   0.42549   0.42717   0.43597   0.45236
     Eigenvalues ---    0.45706   0.50903   0.51145   0.51304   0.51341
     Eigenvalues ---    0.51360   0.51381   0.51398   0.51431   0.51631
     Eigenvalues ---    0.53032   0.53238   0.53348   0.53357   0.53363
     Eigenvalues ---    0.53391   0.53408   0.53422   0.53431   0.53611
     Eigenvalues ---    0.53680   0.53959   0.54323   0.54545   0.54955
     Eigenvalues ---    0.55403   0.55425   0.55432   0.55457   0.55475
     Eigenvalues ---    0.55500   0.55501   0.55540   0.55590   0.55628
     Eigenvalues ---    0.55678   0.55912   0.64771   0.96798   1.00502
     Eigenvalues ---    1.00797
 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:    44   43   42   41   40   39   38   37   36   35
 RFO step:  Lambda=-7.69421626D-08.
 DIIS inversion failure, remove point  10.
 DIIS inversion failure, remove point   9.
 DIIS inversion failure, remove point   8.
 DIIS inversion failure, remove point   7.
 RFO-DIIS uses    6 points instead of   10
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 EnCoef did   100 forward-backward iterations
 DidBck=T Rises=T En-DIIS coefs:    0.33404    0.00000    0.00000    0.00000    0.66596
                  En-DIIS coefs:    0.00000    0.00000    0.00000    0.00000    0.00000
 Iteration  1 RMS(Cart)=  0.00109397 RMS(Int)=  0.00000362
 Iteration  2 RMS(Cart)=  0.00000375 RMS(Int)=  0.00000001
 Iteration  3 RMS(Cart)=  0.00000000 RMS(Int)=  0.00000001
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.84288  -0.00000  -0.00006   0.00004  -0.00002   1.84286
    R2        2.65323  -0.00000   0.00001  -0.00004  -0.00003   2.65320
    R3        1.84169   0.00001  -0.00004   0.00004   0.00001   1.84170
    R4        2.64497   0.00000   0.00001  -0.00001   0.00001   2.64498
    R5        2.50418   0.00000   0.00004  -0.00002   0.00002   2.50419
    R6        2.83267  -0.00001  -0.00003   0.00002  -0.00001   2.83266
    R7        2.65728   0.00000   0.00002  -0.00002   0.00001   2.65728
    R8        2.64317   0.00000  -0.00002   0.00003   0.00001   2.64317
    R9        1.84304  -0.00000  -0.00006   0.00003  -0.00002   1.84301
   R10        2.70031   0.00000   0.00003  -0.00002   0.00001   2.70032
   R11        2.67606   0.00000  -0.00014   0.00008  -0.00005   2.67601
   R12        2.67103   0.00000  -0.00016   0.00008  -0.00007   2.67096
   R13        2.66715   0.00000  -0.00003   0.00003   0.00000   2.66716
   R14        2.63924   0.00000  -0.00003   0.00004   0.00001   2.63925
   R15        2.63339   0.00000  -0.00001   0.00002   0.00000   2.63339
   R16        2.64530  -0.00000  -0.00002   0.00002   0.00000   2.64530
   R17        2.29357  -0.00000   0.00000  -0.00001  -0.00000   2.29357
   R18        2.75656   0.00000  -0.00001   0.00001   0.00000   2.75656
   R19        2.75795   0.00000  -0.00000   0.00002   0.00002   2.75798
   R20        2.64980   0.00000   0.00003  -0.00002   0.00001   2.64981
   R21        2.07181  -0.00000  -0.00001   0.00000  -0.00000   2.07180
   R22        2.07761  -0.00000   0.00001  -0.00001   0.00000   2.07761
   R23        2.90440  -0.00000  -0.00001   0.00001   0.00000   2.90440
   R24        2.88176   0.00000  -0.00003   0.00004   0.00001   2.88178
   R25        2.94071  -0.00000  -0.00002   0.00000  -0.00002   2.94070
   R26        2.88901   0.00000  -0.00001   0.00001  -0.00001   2.88900
   R27        2.92115  -0.00000   0.00001  -0.00003  -0.00002   2.92113
   R28        2.94678  -0.00000  -0.00000  -0.00002  -0.00003   2.94675
   R29        2.07380  -0.00000  -0.00000   0.00000  -0.00000   2.07380
   R30        2.08792   0.00000  -0.00000   0.00000   0.00000   2.08792
   R31        2.88816   0.00000  -0.00001   0.00002   0.00001   2.88817
   R32        2.10063  -0.00000   0.00000  -0.00001  -0.00001   2.10063
   R33        2.89471   0.00000   0.00000  -0.00000   0.00000   2.89471
   R34        2.92449   0.00000  -0.00002   0.00002  -0.00000   2.92448
   R35        2.88768  -0.00000   0.00000   0.00001   0.00001   2.88769
   R36        2.08282  -0.00000  -0.00001   0.00001  -0.00000   2.08282
   R37        2.08346   0.00000  -0.00000   0.00000  -0.00000   2.08345
   R38        2.86704   0.00000  -0.00001   0.00004   0.00002   2.86706
   R39        2.87859  -0.00000  -0.00004   0.00004   0.00000   2.87859
   R40        2.95451   0.00000  -0.00000  -0.00004  -0.00004   2.95447
   R41        2.94783   0.00000  -0.00002  -0.00003  -0.00005   2.94778
   R42        2.91150  -0.00000   0.00002  -0.00002   0.00000   2.91150
   R43        2.08186  -0.00000  -0.00001   0.00001  -0.00000   2.08186
   R44        2.94321   0.00000  -0.00002   0.00002  -0.00000   2.94321
   R45        2.92545   0.00000  -0.00004   0.00003  -0.00001   2.92544
   R46        2.07165   0.00000   0.00001  -0.00001  -0.00000   2.07165
   R47        2.91085   0.00000  -0.00001   0.00001   0.00000   2.91086
   R48        2.91705  -0.00001  -0.00005   0.00002  -0.00003   2.91702
   R49        2.91903   0.00000  -0.00000   0.00002   0.00001   2.91905
   R50        2.08521  -0.00000   0.00001   0.00001   0.00002   2.08523
   R51        2.93619  -0.00000  -0.00010   0.00010  -0.00001   2.93618
   R52        2.07478   0.00000  -0.00001   0.00002   0.00000   2.07478
   R53        2.07824  -0.00000   0.00000  -0.00001  -0.00000   2.07824
   R54        2.90311   0.00000  -0.00000   0.00002   0.00002   2.90313
   R55        2.07800  -0.00000   0.00001  -0.00001   0.00000   2.07800
   R56        2.08941  -0.00000  -0.00000   0.00000  -0.00000   2.08941
   R57        2.07942  -0.00000  -0.00000   0.00000  -0.00000   2.07941
   R58        2.92764  -0.00000   0.00001  -0.00001  -0.00000   2.92763
   R59        2.08234  -0.00000   0.00001  -0.00001  -0.00000   2.08234
   R60        2.09303   0.00000  -0.00002   0.00002  -0.00000   2.09303
   R61        2.08806   0.00000  -0.00000   0.00001   0.00001   2.08807
   R62        2.08467  -0.00000  -0.00000  -0.00001  -0.00001   2.08467
   R63        2.09524   0.00000  -0.00003   0.00003   0.00000   2.09524
   R64        2.08032  -0.00000   0.00001  -0.00001   0.00000   2.08032
   R65        2.08084  -0.00000  -0.00000   0.00000  -0.00000   2.08084
   R66        2.08967   0.00000  -0.00001   0.00001   0.00000   2.08968
   R67        2.09699  -0.00000  -0.00000  -0.00000  -0.00000   2.09699
   R68        2.07888  -0.00000   0.00002  -0.00002  -0.00000   2.07888
   R69        2.08296  -0.00000   0.00009  -0.00005   0.00004   2.08300
   R70        2.08733   0.00001  -0.00003   0.00004   0.00001   2.08734
   R71        2.08133  -0.00000  -0.00000   0.00000  -0.00000   2.08133
   R72        2.09581  -0.00000  -0.00000   0.00000  -0.00000   2.09581
   R73        2.09753  -0.00000  -0.00000   0.00000  -0.00000   2.09753
   R74        2.09581  -0.00000  -0.00000   0.00000  -0.00000   2.09581
   R75        2.09262  -0.00000  -0.00000  -0.00000  -0.00000   2.09262
   R76        2.08014  -0.00000  -0.00000   0.00000   0.00000   2.08014
   R77        2.08174   0.00000  -0.00000   0.00000   0.00000   2.08174
   R78        2.08690  -0.00000  -0.00000   0.00000  -0.00000   2.08690
   R79        2.08044  -0.00000   0.00000  -0.00000  -0.00000   2.08044
    A1        1.84315  -0.00000   0.00003  -0.00003  -0.00000   1.84315
    A2        1.84609  -0.00000   0.00011  -0.00011   0.00000   1.84609
    A3        2.20559  -0.00000   0.00005  -0.00005   0.00000   2.20559
    A4        2.01893   0.00000  -0.00008   0.00010   0.00002   2.01894
    A5        1.84799  -0.00000   0.00023  -0.00017   0.00006   1.84806
    A6        2.04099   0.00003   0.00028  -0.00007   0.00021   2.04120
    A7        2.00018  -0.00000   0.00001  -0.00002  -0.00001   2.00017
    A8        1.99916   0.00000   0.00001  -0.00001  -0.00000   1.99916
    A9        2.10544  -0.00000  -0.00003   0.00001  -0.00002   2.10542
   A10        2.04984   0.00000   0.00003  -0.00003   0.00000   2.04985
   A11        2.08904   0.00000  -0.00007   0.00007  -0.00000   2.08904
   A12        1.86874  -0.00000   0.00002  -0.00001   0.00001   1.86874
   A13        1.83284   0.00000  -0.00003   0.00005   0.00003   1.83287
   A14        1.84557  -0.00000   0.00003  -0.00001   0.00001   1.84558
   A15        1.93514   0.00000   0.00003  -0.00004  -0.00001   1.93514
   A16        1.92767   0.00000   0.00004  -0.00006  -0.00001   1.92766
   A17        2.04134  -0.00000  -0.00009   0.00006  -0.00002   2.04132
   A18        1.96669  -0.00000  -0.00002   0.00000  -0.00002   1.96667
   A19        1.94636   0.00000   0.00002  -0.00003  -0.00000   1.94636
   A20        1.83741   0.00000   0.00007  -0.00007  -0.00000   1.83741
   A21        1.80107   0.00000  -0.00004   0.00003  -0.00000   1.80106
   A22        1.94696   0.00000   0.00000   0.00002   0.00002   1.94699
   A23        1.96934  -0.00000  -0.00004   0.00005   0.00001   1.96936
   A24        1.89334  -0.00000  -0.00001   0.00000  -0.00001   1.89333
   A25        1.86276  -0.00000   0.00001  -0.00001  -0.00000   1.86276
   A26        2.02302   0.00000   0.00001   0.00000   0.00001   2.02303
   A27        1.85785   0.00000   0.00000   0.00000   0.00000   1.85785
   A28        1.90538  -0.00000  -0.00001   0.00001  -0.00000   1.90538
   A29        1.91430   0.00000   0.00001  -0.00001   0.00000   1.91431
   A30        1.89532   0.00000  -0.00001   0.00001   0.00000   1.89532
   A31        1.97181   0.00000  -0.00000  -0.00000  -0.00000   1.97180
   A32        2.06156  -0.00000   0.00004  -0.00005  -0.00000   2.06156
   A33        1.89656   0.00000   0.00000   0.00001   0.00002   1.89657
   A34        1.88015  -0.00000   0.00000  -0.00001  -0.00000   1.88015
   A35        1.74911  -0.00000  -0.00004   0.00004  -0.00001   1.74910
   A36        2.08042  -0.00000  -0.00002  -0.00000  -0.00002   2.08040
   A37        2.06632   0.00000  -0.00002   0.00003   0.00001   2.06633
   A38        2.13482   0.00000   0.00004  -0.00002   0.00001   2.13483
   A39        1.86068  -0.00000  -0.00002   0.00003   0.00001   1.86068
   A40        1.94338  -0.00000   0.00002  -0.00002  -0.00000   1.94337
   A41        1.91601  -0.00000   0.00002  -0.00002  -0.00000   1.91601
   A42        1.91881   0.00000   0.00004  -0.00004  -0.00000   1.91881
   A43        1.90417   0.00000  -0.00004   0.00004   0.00000   1.90418
   A44        1.91965  -0.00000  -0.00003   0.00002  -0.00001   1.91964
   A45        1.89687  -0.00000  -0.00003  -0.00001  -0.00004   1.89682
   A46        1.87078   0.00000   0.00008  -0.00003   0.00005   1.87083
   A47        1.87267   0.00000  -0.00003   0.00005   0.00002   1.87269
   A48        1.95884  -0.00000   0.00004  -0.00002   0.00001   1.95885
   A49        1.89444  -0.00000  -0.00012   0.00006  -0.00006   1.89438
   A50        1.96710   0.00000   0.00006  -0.00004   0.00002   1.96712
   A51        1.81146   0.00000   0.00003  -0.00001   0.00002   1.81148
   A52        1.85914   0.00000  -0.00000  -0.00000  -0.00000   1.85913
   A53        1.91609  -0.00000  -0.00005   0.00002  -0.00003   1.91605
   A54        1.96636  -0.00000  -0.00007   0.00006  -0.00001   1.96636
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   A56        1.93578  -0.00000   0.00007  -0.00005   0.00002   1.93580
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   A58        2.04623  -0.00000   0.00003  -0.00000   0.00003   2.04626
   A59        2.11214   0.00000  -0.00004  -0.00000  -0.00004   2.11210
   A60        1.85914   0.00000   0.00002  -0.00002  -0.00000   1.85914
   A61        1.78416   0.00000  -0.00003   0.00005   0.00002   1.78418
   A62        1.82745  -0.00000  -0.00000  -0.00000  -0.00000   1.82745
   A63        1.94776  -0.00000   0.00006  -0.00005   0.00001   1.94777
   A64        1.92671   0.00000  -0.00002   0.00001  -0.00000   1.92670
   A65        1.75069  -0.00000  -0.00004   0.00004   0.00000   1.75069
   A66        1.95260  -0.00000  -0.00004   0.00001  -0.00003   1.95258
   A67        1.92155   0.00000  -0.00002   0.00003   0.00001   1.92156
   A68        1.95552   0.00000   0.00005  -0.00004   0.00001   1.95553
   A69        1.86872   0.00000  -0.00001   0.00001   0.00000   1.86872
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   A71        1.91658  -0.00000   0.00010  -0.00005   0.00005   1.91663
   A72        1.94043  -0.00000   0.00011  -0.00008   0.00003   1.94046
   A73        1.89283   0.00000   0.00003  -0.00000   0.00003   1.89285
   A74        1.95901  -0.00000  -0.00009   0.00003  -0.00006   1.95896
   A75        1.96160   0.00001   0.00040  -0.00014   0.00027   1.96187
   A76        1.88867   0.00000  -0.00011   0.00004  -0.00007   1.88860
   A77        1.89516  -0.00001  -0.00022   0.00006  -0.00015   1.89500
   A78        1.77665   0.00000  -0.00019   0.00013  -0.00006   1.77659
   A79        2.02942   0.00000   0.00002  -0.00002   0.00000   2.02942
   A80        1.90451  -0.00000   0.00008  -0.00007   0.00001   1.90452
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   A83        1.83836   0.00000  -0.00003   0.00002  -0.00001   1.83835
   A84        1.85629  -0.00000   0.00000   0.00001   0.00001   1.85630
   A85        1.94186  -0.00000   0.00006  -0.00007  -0.00001   1.94185
   A86        1.93647   0.00000  -0.00004   0.00005   0.00001   1.93648
   A87        1.94730   0.00000  -0.00003   0.00004   0.00002   1.94732
   A88        1.94008  -0.00000   0.00007  -0.00008  -0.00001   1.94007
   A89        1.92529  -0.00000  -0.00001  -0.00000  -0.00001   1.92528
   A90        1.90308   0.00000  -0.00003   0.00003  -0.00000   1.90308
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   A93        1.77063   0.00000   0.00001   0.00000   0.00002   1.77064
   A94        1.94284   0.00000  -0.00001   0.00001  -0.00000   1.94284
   A95        1.95282  -0.00000  -0.00000  -0.00002  -0.00002   1.95280
   A96        1.95559  -0.00000   0.00002  -0.00002  -0.00000   1.95559
   A97        1.94141   0.00000   0.00003  -0.00003   0.00000   1.94141
   A98        1.89908   0.00000  -0.00005   0.00005   0.00000   1.89909
   A99        1.91036   0.00000   0.00007  -0.00005   0.00002   1.91038
   A100       1.93530   0.00000  -0.00002   0.00003   0.00001   1.93531
   A101       1.92445   0.00000   0.00008  -0.00004   0.00004   1.92449
   A102       1.90777  -0.00000  -0.00021   0.00010  -0.00011   1.90766
   A103       1.90265   0.00000   0.00005  -0.00003   0.00001   1.90267
   A104       1.88283  -0.00000   0.00004  -0.00001   0.00003   1.88285
   A105       1.84947   0.00000  -0.00001   0.00002   0.00001   1.84948
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   A107       1.88527   0.00000   0.00004  -0.00003   0.00001   1.88527
   A108       1.96236   0.00000   0.00002  -0.00002   0.00000   1.96236
   A109       1.91677  -0.00000  -0.00005   0.00004  -0.00001   1.91676
   A110       1.88312   0.00000  -0.00000   0.00001   0.00000   1.88313
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   A113       1.87602  -0.00000   0.00005  -0.00007  -0.00002   1.87600
   A114       1.92033  -0.00000   0.00007  -0.00004   0.00003   1.92037
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   A116       1.87548  -0.00000  -0.00011   0.00007  -0.00004   1.87544
   A117       1.87461  -0.00000   0.00010  -0.00014  -0.00003   1.87458
   A118       1.93817   0.00000  -0.00011   0.00016   0.00004   1.93821
   A119       1.90934   0.00000   0.00001  -0.00001   0.00000   1.90934
   A120       2.03875  -0.00000  -0.00002   0.00001  -0.00001   2.03874
   A121       1.83765   0.00000  -0.00000   0.00001   0.00000   1.83765
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   A123       1.93170  -0.00000   0.00004  -0.00004   0.00000   1.93170
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   A133       1.89745   0.00000  -0.00001   0.00001   0.00001   1.89746
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   A135       1.86042   0.00000   0.00001  -0.00003  -0.00002   1.86040
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   D17        3.10996  -0.00000   0.00108  -0.00128  -0.00021   3.10975
   D18        3.14001  -0.00000  -0.00081   0.00047  -0.00034   3.13967
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   D22        0.33738  -0.00000   0.00217  -0.00098   0.00119   0.33856
   D23        2.40250  -0.00001   0.00208  -0.00101   0.00107   2.40357
   D24       -3.12831   0.00000   0.01036  -0.00423   0.00613  -3.12219
   D25        1.06328   0.00001   0.01048  -0.00428   0.00620   1.06948
   D26       -1.06338   0.00000   0.01064  -0.00443   0.00622  -1.05717
   D27        2.73811   0.00000   0.00002  -0.00003  -0.00001   2.73810
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   D36       -2.99609  -0.00000  -0.00004  -0.00011  -0.00015  -2.99624
   D37        1.20914  -0.00000  -0.00004  -0.00010  -0.00013   1.20901
   D38       -0.92089  -0.00000  -0.00004  -0.00010  -0.00014  -0.92103
   D39       -0.65012  -0.00000  -0.00003   0.00007   0.00004  -0.65008
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   D42        2.78821  -0.00000   0.00025  -0.00014   0.00012   2.78832
   D43        0.79259   0.00000   0.00026  -0.00014   0.00012   0.79271
   D44       -1.34507  -0.00000   0.00023  -0.00012   0.00011  -1.34495
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   D47       -2.38109  -0.00000   0.00018  -0.00015   0.00004  -2.38106
   D48        2.48854   0.00000  -0.00022   0.00013  -0.00009   2.48845
   D49       -1.72864  -0.00000  -0.00011   0.00007  -0.00004  -1.72868
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   D51        1.24119  -0.00000   0.00006   0.00001   0.00007   1.24126
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   D72        2.73961  -0.00000   0.00008  -0.00005   0.00003   2.73964
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   D76        0.82449  -0.00000  -0.00020   0.00008  -0.00012   0.82437
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   D79        2.84056  -0.00000  -0.00024   0.00010  -0.00014   2.84042
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   D81        0.73596  -0.00000  -0.00018   0.00006  -0.00011   0.73585
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   D84        3.03000  -0.00000  -0.00013   0.00007  -0.00006   3.02994
   D85        0.84973   0.00000  -0.00017   0.00011  -0.00005   0.84968
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   D87        0.92831  -0.00000  -0.00012   0.00008  -0.00004   0.92827
   D88       -1.25196   0.00000  -0.00016   0.00013  -0.00003  -1.25200
   D89        2.86358  -0.00000  -0.00014   0.00011  -0.00004   2.86355
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   D97        0.84838  -0.00000  -0.00032   0.00016  -0.00015   0.84822
   D98        2.93254   0.00000  -0.00023   0.00014  -0.00009   2.93245
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   D100       2.95217  -0.00000  -0.00036   0.00023  -0.00012   2.95205
   D101      -1.24685   0.00000  -0.00027   0.00021  -0.00006  -1.24691
   D102       1.17927  -0.00000  -0.00012   0.00004  -0.00007   1.17920
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   D108      -2.97738  -0.00000  -0.00006  -0.00001  -0.00007  -2.97745
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   D110       1.27213  -0.00000  -0.00013   0.00006  -0.00006   1.27207
   D111      -1.02599  -0.00000   0.00009  -0.00011  -0.00001  -1.02600
   D112      -3.10786  -0.00000   0.00012  -0.00013  -0.00002  -3.10788
   D113       1.07782   0.00000   0.00011  -0.00012  -0.00001   1.07781
   D114       1.11760  -0.00000   0.00007  -0.00009  -0.00002   1.11758
   D115      -0.96427  -0.00000   0.00010  -0.00012  -0.00002  -0.96430
   D116      -3.06177   0.00000   0.00009  -0.00011  -0.00002  -3.06179
   D117      -3.13619  -0.00000   0.00007  -0.00009  -0.00001  -3.13620
   D118       1.06513  -0.00000   0.00010  -0.00012  -0.00002   1.06511
   D119      -1.03237  -0.00000   0.00009  -0.00010  -0.00001  -1.03238
   D120       3.06847  -0.00000   0.00004  -0.00008  -0.00004   3.06843
   D121      -1.13166  -0.00000   0.00007  -0.00010  -0.00004  -1.13169
   D122       0.99746  -0.00000  -0.00001  -0.00004  -0.00005   0.99741
   D123      -1.11015   0.00000   0.00003  -0.00006  -0.00003  -1.11018
   D124       0.97290   0.00000   0.00006  -0.00008  -0.00002   0.97288
   D125       3.10202   0.00000  -0.00002  -0.00002  -0.00003   3.10198
   D126       0.85845  -0.00000   0.00002  -0.00005  -0.00003   0.85842
   D127       2.94151  -0.00000   0.00005  -0.00007  -0.00003   2.94148
   D128      -1.21256  -0.00000  -0.00003  -0.00001  -0.00004  -1.21260
   D129      -0.89717   0.00000  -0.00008   0.00008   0.00000  -0.89716
   D130      -3.06723   0.00000  -0.00006   0.00005  -0.00001  -3.06723
   D131       1.20115   0.00000  -0.00007   0.00008   0.00001   1.20116
   D132      -3.05073   0.00000  -0.00010   0.00011   0.00001  -3.05073
   D133       1.06240   0.00000  -0.00008   0.00007  -0.00001   1.06239
   D134      -0.95241   0.00000  -0.00009   0.00011   0.00001  -0.95240
   D135       1.25124   0.00000  -0.00009   0.00008  -0.00001   1.25123
   D136      -0.91882   0.00000  -0.00007   0.00005  -0.00002  -0.91884
   D137      -2.93362   0.00000  -0.00008   0.00008  -0.00000  -2.93362
   D138       1.56977  -0.00000  -0.00013   0.00009  -0.00004   1.56973
   D139      -0.52090  -0.00000  -0.00018   0.00014  -0.00005  -0.52095
   D140      -2.66178   0.00000  -0.00005   0.00007   0.00002  -2.66176
   D141      -1.50995  -0.00000  -0.00007   0.00004  -0.00003  -1.50998
   D142       2.68257   0.00000  -0.00012   0.00008  -0.00004   2.68252
   D143       0.54169   0.00000   0.00001   0.00002   0.00003   0.54172
   D144       1.17322   0.00000  -0.00006   0.00007   0.00002   1.17323
   D145      -0.95518   0.00000  -0.00005   0.00007   0.00001  -0.95517
   D146      -3.02363   0.00000  -0.00008   0.00010   0.00002  -3.02361
   D147      -3.05187   0.00000  -0.00004   0.00007   0.00002  -3.05184
   D148       1.10292   0.00000  -0.00004   0.00006   0.00002   1.10294
   D149      -0.96553   0.00000  -0.00006   0.00009   0.00003  -0.96550
   D150      -0.95474   0.00000  -0.00008   0.00011   0.00002  -0.95471
   D151      -3.08313   0.00000  -0.00008   0.00010   0.00002  -3.08311
   D152       1.13160   0.00000  -0.00010   0.00013   0.00003   1.13163
   D153       0.83387  -0.00000   0.00028  -0.00025   0.00003   0.83390
   D154      -1.32369  -0.00000   0.00025  -0.00020   0.00005  -1.32364
   D155       2.91206   0.00000   0.00024  -0.00019   0.00005   2.91212
   D156      -1.19921  -0.00000   0.00031  -0.00029   0.00002  -1.19919
   D157       2.92642  -0.00000   0.00028  -0.00024   0.00003   2.92645
   D158       0.87898   0.00000   0.00028  -0.00023   0.00004   0.87903
   D159       2.97800  -0.00000   0.00030  -0.00028   0.00002   2.97803
   D160       0.82045  -0.00000   0.00027  -0.00023   0.00004   0.82049
   D161      -1.22699  -0.00000   0.00027  -0.00022   0.00005  -1.22694
   D162      -0.84006  -0.00000  -0.00025   0.00007  -0.00018  -0.84024
   D163       1.13492  -0.00000  -0.00025   0.00009  -0.00016   1.13476
   D164      -2.92441  -0.00000  -0.00023   0.00008  -0.00015  -2.92456
   D165      -2.92142  -0.00000  -0.00028   0.00011  -0.00017  -2.92159
   D166      -0.94644   0.00000  -0.00028   0.00014  -0.00015  -0.94659
   D167       1.27742   0.00000  -0.00026   0.00012  -0.00014   1.27728
   D168       1.21639   0.00000  -0.00020   0.00008  -0.00012   1.21628
   D169      -3.09181   0.00000  -0.00020   0.00010  -0.00009  -3.09191
   D170      -0.86795   0.00000  -0.00018   0.00009  -0.00009  -0.86804
   D171       1.24214   0.00001  -0.00038   0.00026  -0.00012   1.24202
   D172      -0.77466   0.00000  -0.00031   0.00020  -0.00012  -0.77477
   D173      -2.84187   0.00000  -0.00029   0.00020  -0.00009  -2.84196
   D174      -2.99415   0.00000  -0.00049   0.00030  -0.00019  -2.99434
   D175       1.27225  -0.00000  -0.00043   0.00024  -0.00019   1.27205
   D176      -0.79497  -0.00000  -0.00041   0.00025  -0.00017  -0.79514
   D177      -0.81320   0.00000  -0.00049   0.00029  -0.00021  -0.81341
   D178      -2.82999  -0.00000  -0.00043   0.00023  -0.00020  -2.83020
   D179       1.38597  -0.00000  -0.00041   0.00023  -0.00018   1.38580
   D180       1.60548  -0.00000   0.00018  -0.00011   0.00007   1.60555
   D181      -2.71069  -0.00000   0.00018  -0.00011   0.00008  -2.71061
   D182      -0.54074  -0.00000   0.00010  -0.00003   0.00008  -0.54066
   D183      -0.40452  -0.00000   0.00017  -0.00011   0.00006  -0.40446
   D184       1.56250  -0.00000   0.00017  -0.00010   0.00007   1.56257
   D185      -2.55074  -0.00000   0.00009  -0.00002   0.00007  -2.55067
   D186      -2.62785   0.00000   0.00019  -0.00013   0.00006  -2.62779
   D187      -0.66083   0.00000   0.00019  -0.00013   0.00006  -0.66076
   D188       1.50912   0.00000   0.00011  -0.00005   0.00007   1.50919
   D189      -0.38681  -0.00000  -0.00001  -0.00006  -0.00007  -0.38688
   D190       1.68510  -0.00000  -0.00001  -0.00005  -0.00006   1.68504
   D191      -2.50886   0.00000  -0.00007   0.00002  -0.00005  -2.50891
   D192      -2.39258   0.00000  -0.00007  -0.00002  -0.00009  -2.39267
   D193      -0.32066   0.00000  -0.00006  -0.00002  -0.00008  -0.32074
   D194       1.76856   0.00000  -0.00013   0.00005  -0.00007   1.76849
   D195       2.00862  -0.00000  -0.00004  -0.00007  -0.00011   2.00851
   D196      -2.20264  -0.00000  -0.00004  -0.00006  -0.00010  -2.20274
   D197      -0.11342  -0.00000  -0.00010   0.00001  -0.00009  -0.11351
   D198       2.98751  -0.00000   0.00012  -0.00006   0.00007   2.98758
   D199       0.90843  -0.00000   0.00009  -0.00003   0.00006   0.90849
   D200      -1.24455  -0.00000   0.00020  -0.00015   0.00005  -1.24450
   D201      -1.30932  -0.00000   0.00011  -0.00004   0.00007  -1.30925
   D202       2.89478  -0.00000   0.00007  -0.00001   0.00006   2.89485
   D203       0.74180  -0.00000   0.00018  -0.00013   0.00005   0.74185
   D204       0.62725   0.00000   0.00012  -0.00004   0.00007   0.62733
   D205      -1.45183   0.00000   0.00008  -0.00002   0.00007  -1.45176
   D206       2.67837   0.00000   0.00019  -0.00014   0.00005   2.67843
   D207      -0.96167   0.00000  -0.00004   0.00000  -0.00004  -0.96171
   D208       1.18793   0.00000   0.00001  -0.00005  -0.00004   1.18789
   D209      -3.07580   0.00000  -0.00002  -0.00002  -0.00004  -3.07583
   D210       1.09253  -0.00000  -0.00015   0.00007  -0.00008   1.09245
   D211      -3.04105   0.00000  -0.00010   0.00002  -0.00008  -3.04113
   D212      -1.02159   0.00000  -0.00013   0.00005  -0.00008  -1.02167
   D213      -3.02882  -0.00000  -0.00017   0.00005  -0.00012  -3.02893
   D214      -0.87921  -0.00000  -0.00011  -0.00000  -0.00011  -0.87933
   D215       1.14025  -0.00000  -0.00014   0.00003  -0.00011   1.14013
   D216       1.03443  -0.00000   0.00019  -0.00013   0.00007   1.03450
   D217      -1.08832  -0.00000   0.00031  -0.00020   0.00011  -1.08821
   D218       3.14068   0.00000   0.00036  -0.00022   0.00013   3.14081
   D219      -1.01038  -0.00000   0.00023  -0.00015   0.00008  -1.01030
   D220      -3.13313  -0.00000   0.00034  -0.00022   0.00012  -3.13301
   D221       1.09587   0.00000   0.00039  -0.00025   0.00014   1.09601
   D222      -3.13408  -0.00000   0.00017  -0.00011   0.00006  -3.13401
   D223       1.02636  -0.00000   0.00029  -0.00018   0.00011   1.02646
   D224      -1.02783   0.00000   0.00033  -0.00021   0.00013  -1.02770
   D225      -1.12122  -0.00000   0.00054  -0.00042   0.00013  -1.12110
   D226       1.03831  -0.00000   0.00069  -0.00049   0.00021   1.03851
   D227       3.08276  -0.00000   0.00055  -0.00039   0.00017   3.08292
   D228       0.91534  -0.00000   0.00060  -0.00043   0.00018   0.91551
   D229       3.07487   0.00000   0.00075  -0.00050   0.00025   3.07512
   D230      -1.16387   0.00000   0.00061  -0.00040   0.00021  -1.16365
   D231       3.06601  -0.00000   0.00071  -0.00051   0.00019   3.06620
   D232      -1.05765   0.00000   0.00085  -0.00058   0.00027  -1.05737
   D233       0.98680   0.00000   0.00071  -0.00048   0.00023   0.98704
   D234       2.33550   0.00000   0.00095  -0.00046   0.00050   2.33599
   D235      -1.84007   0.00000   0.00089  -0.00043   0.00046  -1.83961
   D236       0.22653   0.00000   0.00085  -0.00042   0.00043   0.22696
   D237       0.10330   0.00000   0.00057  -0.00031   0.00026   0.10357
   D238       2.21093   0.00000   0.00050  -0.00028   0.00022   2.21115
   D239      -2.00566  -0.00000   0.00046  -0.00027   0.00019  -2.00547
   D240      -1.89262   0.00000   0.00074  -0.00041   0.00033  -1.89229
   D241       0.21500   0.00000   0.00067  -0.00038   0.00029   0.21529
   D242       2.28160  -0.00000   0.00063  -0.00038   0.00026   2.28186
   D243      -0.45548   0.00000   0.00004   0.00003   0.00007  -0.45541
   D244      -2.52942   0.00000   0.00004   0.00003   0.00007  -2.52936
   D245       1.62371   0.00000   0.00006  -0.00001   0.00006   1.62377
   D246      -2.59576   0.00000   0.00001   0.00007   0.00008  -2.59568
   D247       1.61348  -0.00000   0.00001   0.00007   0.00008   1.61356
   D248      -0.51657  -0.00000   0.00003   0.00004   0.00007  -0.51651
   D249       1.62442   0.00000  -0.00000   0.00007   0.00007   1.62449
   D250      -0.44952  -0.00000  -0.00000   0.00007   0.00006  -0.44946
   D251      -2.57957  -0.00000   0.00002   0.00004   0.00006  -2.57952
   D252      -1.75772  -0.00000   0.00003  -0.00002   0.00001  -1.75771
   D253       0.33017  -0.00000   0.00004  -0.00002   0.00002   0.33019
   D254       2.44648  -0.00000  -0.00001   0.00002   0.00001   2.44649
   D255       2.55879  -0.00000  -0.00000   0.00001   0.00001   2.55879
   D256      -1.63650  -0.00000   0.00000   0.00001   0.00001  -1.63649
   D257       0.47980  -0.00000  -0.00005   0.00005   0.00000   0.47980
   D258       0.39628  -0.00000  -0.00002   0.00002   0.00000   0.39629
   D259       2.48418  -0.00000  -0.00001   0.00002   0.00001   2.48419
   D260      -1.68270  -0.00000  -0.00007   0.00006  -0.00000  -1.68270
         Item               Value     Threshold  Converged?
 Maximum Force            0.000027     0.000450     YES
 RMS     Force            0.000002     0.000300     YES
 Maximum Displacement     0.012707     0.001800     NO 
 RMS     Displacement     0.001094     0.001200     YES
 Predicted change in Energy=-3.742005D-08
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C25H39NO9
 Framework group  C1[X(C25H39NO9)]
 Deg. of freedom   216
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -0.335208   -2.497423    1.487112
      2          1           0       -0.976222   -3.086012    1.047026
      3          8           0        5.279434   -1.106388   -0.812368
      4          1           0        5.379559   -0.908822    0.136714
      5          8           0        2.179160    0.661749    1.609445
      6          8           0        0.784001    3.386340   -0.187561
      7          8           0       -1.770234   -2.590393   -0.713476
      8          1           0       -0.994806   -2.771102   -1.276708
      9          8           0        0.863384   -2.526080   -1.210321
     10          8           0       -4.645100    0.317125    1.201818
     11          8           0       -3.874243   -0.507816   -1.894627
     12          8           0        4.189168   -0.207693    1.561790
     13          7           0       -0.064192   -0.186718    1.519550
     14          6           0       -2.805943   -1.050668    0.703435
     15          1           0       -3.618330   -1.575080    0.186710
     16          1           0       -2.689909   -1.525860    1.688046
     17          6           0        0.783922    1.005796   -0.419373
     18          6           0       -0.430436   -0.228242    2.930923
     19          1           0       -1.341148   -0.831388    3.036360
     20          1           0       -0.703041    0.802944    3.219205
     21          6           0       -2.810069    0.357774   -1.649231
     22          1           0       -2.676994    1.015941   -2.535103
     23          6           0        3.183870    0.098210    0.954438
     24          6           0        2.959229    2.454307   -0.673626
     25          1           0        3.194350    2.617590    0.390735
     26          1           0        3.325871    3.340818   -1.216963
     27          6           0       -0.244334   -1.359487    0.669737
     28          6           0       -1.562180   -1.286041   -0.168255
     29          6           0       -0.650796    1.046327   -1.020655
     30          1           0       -0.488838    1.449815   -2.032902
     31          6           0        0.781563    0.850670    1.101530
     32          1           0        0.512594    1.783965    1.609880
     33          6           0        3.061184   -0.069521   -0.559464
     34          6           0        1.026176   -1.527480   -0.219567
     35          1           0        1.768595   -1.886805    0.513451
     36          6           0       -1.686622    1.982934   -0.331038
     37          1           0       -1.424514    2.216655    0.709212
     38          1           0       -1.738922    2.945177   -0.860964
     39          6           0        3.637847    1.205221   -1.203822
     40          1           0        4.722666    1.237381   -1.026839
     41          1           0        3.491054    1.123177   -2.296627
     42          6           0       -3.026968    1.236759   -0.413594
     43          1           0       -3.874366    1.924228   -0.555493
     44          6           0        1.565059   -0.238621   -0.899726
     45          1           0        1.456246   -0.360375   -1.989487
     46          6           0       -3.277719    0.391017    0.859976
     47          1           0       -2.740166    0.873010    1.699892
     48          6           0        3.906198   -1.276757   -1.022723
     49          1           0        3.557149   -2.197609   -0.521591
     50          1           0        3.751001   -1.410756   -2.106659
     51          6           0        1.451013    2.345411   -0.857549
     52          1           0        1.258421    2.425467   -1.946510
     53          6           0       -1.431961   -0.258719   -1.309047
     54          1           0       -0.981723   -0.774257   -2.171251
     55          6           0       -3.745311   -1.271952   -3.060393
     56          1           0       -4.702134   -1.793175   -3.219476
     57          1           0       -2.942050   -2.026238   -2.967459
     58          1           0       -3.537884   -0.631289   -3.942386
     59          6           0        1.279784   -3.834604   -0.875498
     60          1           0        1.097194   -4.459041   -1.762599
     61          1           0        0.720600   -4.241790   -0.017288
     62          1           0        2.358527   -3.859755   -0.639353
     63          6           0       -5.138917    1.439868    1.869776
     64          1           0       -6.198689    1.248444    2.100657
     65          1           0       -5.078213    2.362354    1.257125
     66          1           0       -4.593965    1.621953    2.819458
     67          6           0        0.711574    4.601739   -0.875994
     68          1           0        0.187549    4.484813   -1.846420
     69          1           0        1.710858    5.039246   -1.066461
     70          1           0        0.138980    5.300325   -0.246875
     71          6           0        0.638848   -0.763232    3.882908
     72          1           0        0.921463   -1.789708    3.600042
     73          1           0        0.242880   -0.781903    4.913650
     74          1           0        1.542732   -0.134925    3.866880
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.1879337           0.1082169           0.0972707
 Standard basis: def2SVPP (5D, 7F)
 There are   603 symmetry adapted cartesian basis functions of A   symmetry.
 There are   568 symmetry adapted basis functions of A   symmetry.
   568 basis functions,  1031 primitive gaussians,   603 cartesian basis functions
   134 alpha electrons      134 beta electrons
       nuclear repulsion energy      4768.3334322944 Hartrees.
 NAtoms=   74 NActive=   74 NUniq=   74 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Nuclear repulsion after empirical dispersion term =     4768.2365532888 Hartrees.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : C-PCM.
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : On-the-fly selection.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   74.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 Solvent              : Chloroform, Eps=   4.711300 Eps(inf)=   2.090627
 ------------------------------------------------------------------------------
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   41616 NPrTT=  166748 LenC2=   38214 LenP2D=  100309.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   568 RedAO= T EigKep=  3.08D-04  NBF=   568
 NBsUse=   568 1.00D-06 EigRej= -1.00D+00 NBFU=   568
 Initial guess from the checkpoint file:  "checkpoint.chk"
 B after Tr=    -0.000000    0.000000   -0.000000
         Rot=    1.000000   -0.000034    0.000014    0.000001 Ang=  -0.00 deg.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Inv3:  Mode=1 IEnd=    42751875.
 Iteration    1 A*A^-1 deviation from unit magnitude is 1.08D-14 for   3774.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.88D-15 for   3772    953.
 Iteration    1 A^-1*A deviation from unit magnitude is 1.08D-14 for   3774.
 Iteration    1 A^-1*A deviation from orthogonality  is 2.66D-15 for   3770    280.
 Error on total polarization charges =  0.00896
 SCF Done:  E(RwB97XD) =  -1706.07877453     A.U. after    7 cycles
            NFock=  7  Conv=0.33D-08     -V/T= 2.0094
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   41616 NPrTT=  166748 LenC2=   38214 LenP2D=  100309.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0.
 Calling FoFJK, ICntrl=      2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8          -0.000000858   -0.000002208   -0.000006946
      2        1          -0.000001419   -0.000000408   -0.000001180
      3        8           0.000002207   -0.000000986   -0.000000993
      4        1          -0.000001238    0.000000651    0.000000919
      5        8           0.000002914    0.000000297   -0.000001383
      6        8          -0.000003718   -0.000002580    0.000001395
      7        8           0.000000830   -0.000001529    0.000000312
      8        1           0.000002075   -0.000001876   -0.000001484
      9        8          -0.000000395    0.000001517   -0.000001569
     10        8          -0.000000244   -0.000000284    0.000001381
     11        8           0.000002438   -0.000003457   -0.000000567
     12        8          -0.000001816    0.000000713   -0.000001859
     13        7           0.000003343    0.000001056   -0.000000352
     14        6          -0.000000321    0.000000193    0.000000668
     15        1           0.000000150   -0.000001219    0.000000155
     16        1           0.000000535   -0.000000447   -0.000001067
     17        6          -0.000000621    0.000000090   -0.000000196
     18        6          -0.000002310    0.000001275   -0.000001938
     19        1          -0.000000467   -0.000000213   -0.000001345
     20        1          -0.000000746    0.000001144   -0.000001090
     21        6           0.000000190   -0.000000790    0.000000102
     22        1           0.000001074   -0.000000709    0.000001882
     23        6          -0.000001605   -0.000000331   -0.000001936
     24        6          -0.000000548    0.000003139   -0.000000012
     25        1          -0.000001453    0.000000905    0.000001259
     26        1          -0.000001122    0.000001391    0.000001772
     27        6          -0.000001416    0.000001512   -0.000000982
     28        6           0.000003185   -0.000002198   -0.000001586
     29        6           0.000001996    0.000003672    0.000000892
     30        1           0.000000954    0.000000518    0.000000573
     31        6          -0.000004978   -0.000002347    0.000002614
     32        1          -0.000000659    0.000001608    0.000000331
     33        6           0.000000277    0.000000360    0.000000620
     34        6           0.000001074   -0.000001646   -0.000001194
     35        1           0.000000435    0.000000298   -0.000001393
     36        6           0.000001233   -0.000000712   -0.000001055
     37        1          -0.000000132    0.000000580    0.000000534
     38        1          -0.000001286    0.000001778    0.000002066
     39        6           0.000000565    0.000000837    0.000000930
     40        1          -0.000000807    0.000001148   -0.000000083
     41        1          -0.000000270    0.000000154    0.000001052
     42        6          -0.000001155    0.000000355    0.000001386
     43        1           0.000000052    0.000000205    0.000001721
     44        6           0.000000515   -0.000000077    0.000002276
     45        1           0.000000052    0.000000454    0.000000041
     46        6           0.000001843    0.000000186   -0.000001332
     47        1          -0.000001009    0.000000873    0.000000517
     48        6          -0.000000366   -0.000000686   -0.000000872
     49        1           0.000001714   -0.000000192   -0.000001962
     50        1           0.000000807   -0.000000469   -0.000000007
     51        6          -0.000001000    0.000001105    0.000003176
     52        1          -0.000000608   -0.000000478    0.000001552
     53        6           0.000002417   -0.000002163    0.000001222
     54        1           0.000000181   -0.000000637    0.000000967
     55        6           0.000002604   -0.000000747    0.000003642
     56        1           0.000000949   -0.000002202    0.000001103
     57        1           0.000001547   -0.000002116    0.000000260
     58        1           0.000001992   -0.000001462    0.000001653
     59        6           0.000001173   -0.000002911   -0.000000500
     60        1           0.000001788   -0.000000766   -0.000000602
     61        1           0.000002662   -0.000002841   -0.000001675
     62        1          -0.000000695   -0.000001557   -0.000001721
     63        6          -0.000001383    0.000000329   -0.000000895
     64        1          -0.000000368    0.000000046    0.000000501
     65        1          -0.000000837    0.000001303    0.000000893
     66        1          -0.000000306    0.000000709   -0.000000558
     67        6          -0.000002673    0.000002591    0.000002154
     68        1          -0.000001143    0.000001031    0.000003092
     69        1          -0.000001166    0.000002332    0.000002266
     70        1          -0.000001191    0.000001756    0.000002181
     71        6          -0.000000647    0.000000672   -0.000001221
     72        1          -0.000000393    0.000000882   -0.000003327
     73        1          -0.000001226    0.000001144   -0.000002661
     74        1          -0.000001175    0.000002436   -0.000002522
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000006946 RMS     0.000001582

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Using GEDIIS/GDIIS optimizer.
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.
 Internal  Forces:  Max     0.000005580 RMS     0.000000916
 Search for a local minimum.
 Step number  45 out of a maximum of  444
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Mixed Optimization -- En-DIIS/RFO-DIIS
 Swapping is turned off.
 Update second derivatives using D2CorX and points    8    9   10   11   12
                                                     13   14   15   16   17
                                                     18   19   20   21   22
                                                     23   24   25   26   27
                                                     28   29   30   31   32
                                                     33   34   35   36   37
                                                     38   39   40   41   42
                                                     43   44   45
 DE= -9.15D-08 DEPred=-3.74D-08 R= 2.44D+00
 Trust test= 2.44D+00 RLast= 1.11D-02 DXMaxT set to 5.00D-02
 ITU=  0 -1  0  0 -1  0  0  1 -1  1 -1 -1  0 -1  1 -1  0  1 -1  0
 ITU=  0  1  0  0 -1  0  0  0  0  1  1  1  1  0  1  0  1  1  0  1
 ITU=  1  0  0  1  0
     Eigenvalues ---    0.00058   0.00282   0.00324   0.00440   0.00579
     Eigenvalues ---    0.00592   0.00636   0.00696   0.00725   0.00908
     Eigenvalues ---    0.01003   0.01090   0.01219   0.01256   0.01273
     Eigenvalues ---    0.01384   0.01416   0.01430   0.01477   0.01511
     Eigenvalues ---    0.01552   0.01669   0.01909   0.02186   0.02395
     Eigenvalues ---    0.02452   0.02456   0.02699   0.03131   0.03162
     Eigenvalues ---    0.03300   0.03359   0.03778   0.03837   0.04035
     Eigenvalues ---    0.04093   0.04181   0.04240   0.04380   0.04471
     Eigenvalues ---    0.04565   0.04622   0.04731   0.04769   0.04800
     Eigenvalues ---    0.04855   0.04997   0.05040   0.05243   0.05316
     Eigenvalues ---    0.05329   0.05379   0.05395   0.05438   0.05522
     Eigenvalues ---    0.05590   0.05614   0.05707   0.05780   0.05832
     Eigenvalues ---    0.05908   0.05937   0.06248   0.06566   0.06617
     Eigenvalues ---    0.06935   0.07086   0.07170   0.07220   0.07357
     Eigenvalues ---    0.07529   0.07838   0.07871   0.07903   0.08089
     Eigenvalues ---    0.08243   0.08448   0.08633   0.08963   0.09074
     Eigenvalues ---    0.09142   0.09811   0.09898   0.09932   0.10000
     Eigenvalues ---    0.10022   0.10119   0.10300   0.10429   0.10470
     Eigenvalues ---    0.10495   0.10528   0.10770   0.10829   0.10982
     Eigenvalues ---    0.11267   0.11631   0.11841   0.12271   0.12609
     Eigenvalues ---    0.13077   0.13295   0.14133   0.14519   0.14979
     Eigenvalues ---    0.15157   0.15778   0.15875   0.15968   0.15983
     Eigenvalues ---    0.15994   0.15996   0.16000   0.16003   0.16008
     Eigenvalues ---    0.16011   0.16087   0.16160   0.16303   0.16392
     Eigenvalues ---    0.16480   0.16572   0.17272   0.17963   0.18193
     Eigenvalues ---    0.18593   0.19020   0.19402   0.20781   0.21840
     Eigenvalues ---    0.22188   0.23193   0.23413   0.24080   0.24301
     Eigenvalues ---    0.24621   0.24892   0.25089   0.25305   0.25721
     Eigenvalues ---    0.25972   0.26048   0.26243   0.26321   0.26572
     Eigenvalues ---    0.27053   0.27234   0.27967   0.28245   0.28397
     Eigenvalues ---    0.28566   0.28742   0.29163   0.29523   0.29903
     Eigenvalues ---    0.30062   0.30692   0.31200   0.32715   0.34244
     Eigenvalues ---    0.35224   0.36904   0.37251   0.38112   0.39641
     Eigenvalues ---    0.39824   0.40506   0.41138   0.41688   0.42257
     Eigenvalues ---    0.42495   0.42544   0.42713   0.43670   0.45107
     Eigenvalues ---    0.45799   0.50887   0.51143   0.51299   0.51339
     Eigenvalues ---    0.51365   0.51380   0.51398   0.51429   0.51634
     Eigenvalues ---    0.53039   0.53240   0.53328   0.53355   0.53360
     Eigenvalues ---    0.53386   0.53409   0.53420   0.53433   0.53608
     Eigenvalues ---    0.53667   0.54015   0.54304   0.54523   0.54911
     Eigenvalues ---    0.55398   0.55425   0.55431   0.55457   0.55475
     Eigenvalues ---    0.55499   0.55500   0.55528   0.55583   0.55625
     Eigenvalues ---    0.55677   0.55915   0.64674   0.96781   1.00387
     Eigenvalues ---    1.00743
 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF=       -3 using points:    45   44   43   42   41   40   39   38   37   36
 RFO step:  Lambda=-2.01595281D-09.
 DIIS inversion failure, remove point  10.
 DIIS inversion failure, remove point   9.
 DIIS inversion failure, remove point   8.
 DIIS inversion failure, remove point   7.
 RFO-DIIS uses    6 points instead of   10
 DidBck=F Rises=F RFO-DIIS coefs:    1.01991    0.04619   -0.10148    0.00119    0.02601
                  RFO-DIIS coefs:    0.00818    0.00000    0.00000    0.00000    0.00000
 Iteration  1 RMS(Cart)=  0.00009008 RMS(Int)=  0.00000001
 Iteration  2 RMS(Cart)=  0.00000001 RMS(Int)=  0.00000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.84286  -0.00000   0.00000  -0.00000   0.00000   1.84286
    R2        2.65320   0.00000  -0.00000   0.00000   0.00000   2.65321
    R3        1.84170   0.00000   0.00000   0.00000   0.00000   1.84170
    R4        2.64498   0.00000   0.00000   0.00000   0.00000   2.64498
    R5        2.50419   0.00000  -0.00000   0.00000   0.00000   2.50420
    R6        2.83266  -0.00000  -0.00000  -0.00001  -0.00001   2.83266
    R7        2.65728  -0.00000  -0.00000  -0.00001  -0.00001   2.65727
    R8        2.64317  -0.00000  -0.00000  -0.00001  -0.00001   2.64317
    R9        1.84301  -0.00000   0.00000   0.00000   0.00000   1.84302
   R10        2.70032  -0.00000  -0.00000   0.00000  -0.00000   2.70032
   R11        2.67601  -0.00000  -0.00000   0.00001   0.00001   2.67602
   R12        2.67096  -0.00000   0.00001  -0.00001  -0.00000   2.67096
   R13        2.66716  -0.00000   0.00000  -0.00000  -0.00000   2.66715
   R14        2.63925  -0.00000   0.00000  -0.00000  -0.00000   2.63924
   R15        2.63339   0.00000   0.00000  -0.00000  -0.00000   2.63339
   R16        2.64530  -0.00000  -0.00000  -0.00001  -0.00001   2.64530
   R17        2.29357   0.00000  -0.00000   0.00000   0.00000   2.29357
   R18        2.75656   0.00000  -0.00000   0.00000   0.00000   2.75657
   R19        2.75798   0.00000  -0.00000   0.00002   0.00002   2.75799
   R20        2.64981   0.00000  -0.00000   0.00001   0.00001   2.64982
   R21        2.07180  -0.00000  -0.00000  -0.00000  -0.00000   2.07180
   R22        2.07761  -0.00000  -0.00000  -0.00000  -0.00000   2.07761
   R23        2.90440  -0.00000  -0.00000   0.00000   0.00000   2.90440
   R24        2.88178  -0.00000   0.00000  -0.00000   0.00000   2.88178
   R25        2.94070   0.00001   0.00000   0.00002   0.00002   2.94071
   R26        2.88900  -0.00000   0.00000   0.00000   0.00000   2.88901
   R27        2.92113  -0.00000  -0.00000   0.00000  -0.00000   2.92113
   R28        2.94675   0.00000   0.00000   0.00001   0.00001   2.94676
   R29        2.07380  -0.00000  -0.00000  -0.00000  -0.00000   2.07379
   R30        2.08792   0.00000  -0.00000  -0.00000  -0.00000   2.08792
   R31        2.88817  -0.00000  -0.00000   0.00000   0.00000   2.88817
   R32        2.10063   0.00000  -0.00000   0.00000  -0.00000   2.10063
   R33        2.89471   0.00000   0.00000   0.00000   0.00000   2.89471
   R34        2.92448   0.00000  -0.00000   0.00000   0.00000   2.92448
   R35        2.88769  -0.00000  -0.00000  -0.00001  -0.00001   2.88768
   R36        2.08282   0.00000   0.00000  -0.00000   0.00000   2.08282
   R37        2.08345  -0.00000  -0.00000  -0.00000  -0.00000   2.08345
   R38        2.86706  -0.00000   0.00000  -0.00001  -0.00001   2.86705
   R39        2.87859  -0.00000   0.00000  -0.00001  -0.00001   2.87859
   R40        2.95447   0.00000  -0.00000   0.00001   0.00000   2.95448
   R41        2.94778  -0.00000  -0.00001  -0.00001  -0.00002   2.94776
   R42        2.91150  -0.00000   0.00000   0.00000   0.00000   2.91150
   R43        2.08186  -0.00000  -0.00000  -0.00000  -0.00000   2.08185
   R44        2.94321  -0.00000   0.00000  -0.00000  -0.00000   2.94321
   R45        2.92544  -0.00000   0.00000  -0.00001  -0.00000   2.92543
   R46        2.07165   0.00000  -0.00000   0.00000   0.00000   2.07165
   R47        2.91086  -0.00000   0.00000  -0.00001  -0.00001   2.91085
   R48        2.91702  -0.00000   0.00000  -0.00001  -0.00000   2.91701
   R49        2.91905  -0.00000   0.00000  -0.00001  -0.00001   2.91904
   R50        2.08523   0.00000   0.00000  -0.00000  -0.00000   2.08523
   R51        2.93618   0.00000  -0.00000   0.00000  -0.00000   2.93618
   R52        2.07478  -0.00000   0.00000  -0.00000  -0.00000   2.07478
   R53        2.07824  -0.00000  -0.00000  -0.00000  -0.00000   2.07824
   R54        2.90313  -0.00000   0.00000  -0.00000  -0.00000   2.90312
   R55        2.07800  -0.00000  -0.00000  -0.00000  -0.00000   2.07800
   R56        2.08941  -0.00000  -0.00000  -0.00000  -0.00000   2.08941
   R57        2.07941   0.00000  -0.00000   0.00000   0.00000   2.07942
   R58        2.92763   0.00000  -0.00000  -0.00000  -0.00000   2.92763
   R59        2.08234  -0.00000  -0.00000  -0.00000  -0.00000   2.08234
   R60        2.09303   0.00000   0.00000   0.00000   0.00000   2.09303
   R61        2.08807   0.00000   0.00000   0.00000   0.00000   2.08807
   R62        2.08467  -0.00000  -0.00000  -0.00000  -0.00000   2.08467
   R63        2.09524   0.00000   0.00000   0.00000   0.00000   2.09525
   R64        2.08032  -0.00000  -0.00000  -0.00000  -0.00000   2.08032
   R65        2.08084  -0.00000  -0.00000  -0.00000  -0.00000   2.08084
   R66        2.08968   0.00000  -0.00000   0.00000  -0.00000   2.08968
   R67        2.09699  -0.00000  -0.00000  -0.00000  -0.00000   2.09699
   R68        2.07888  -0.00000  -0.00000  -0.00000  -0.00001   2.07887
   R69        2.08300  -0.00000  -0.00000  -0.00001  -0.00001   2.08299
   R70        2.08734   0.00000   0.00000   0.00001   0.00001   2.08735
   R71        2.08133  -0.00000  -0.00000  -0.00000  -0.00000   2.08133
   R72        2.09581  -0.00000  -0.00000  -0.00000  -0.00000   2.09581
   R73        2.09753  -0.00000  -0.00000  -0.00000  -0.00000   2.09753
   R74        2.09581  -0.00000  -0.00000  -0.00000  -0.00000   2.09581
   R75        2.09262  -0.00000  -0.00000  -0.00000  -0.00000   2.09262
   R76        2.08014  -0.00000  -0.00000  -0.00000  -0.00000   2.08014
   R77        2.08174   0.00000   0.00000  -0.00000   0.00000   2.08174
   R78        2.08690  -0.00000  -0.00000  -0.00000  -0.00000   2.08690
   R79        2.08044  -0.00000  -0.00000  -0.00000  -0.00000   2.08044
    A1        1.84315   0.00000  -0.00000   0.00002   0.00001   1.84316
    A2        1.84609   0.00000  -0.00000   0.00001   0.00001   1.84610
    A3        2.20559   0.00000  -0.00000  -0.00000  -0.00000   2.20559
    A4        2.01894  -0.00000   0.00001  -0.00000   0.00000   2.01894
    A5        1.84806   0.00000  -0.00001   0.00002   0.00001   1.84807
    A6        2.04120  -0.00001  -0.00001  -0.00001  -0.00002   2.04118
    A7        2.00017   0.00000  -0.00000   0.00000   0.00000   2.00017
    A8        1.99916   0.00000  -0.00000   0.00001   0.00001   1.99917
    A9        2.10542  -0.00000  -0.00000   0.00000  -0.00000   2.10542
   A10        2.04985   0.00000   0.00000  -0.00000   0.00000   2.04985
   A11        2.08904  -0.00000   0.00000  -0.00000   0.00000   2.08904
   A12        1.86874  -0.00000   0.00000  -0.00000  -0.00000   1.86874
   A13        1.83287  -0.00000   0.00000  -0.00001  -0.00000   1.83286
   A14        1.84558  -0.00000  -0.00000   0.00000  -0.00000   1.84558
   A15        1.93514   0.00000  -0.00000   0.00001   0.00000   1.93514
   A16        1.92766   0.00000  -0.00000  -0.00000  -0.00001   1.92765
   A17        2.04132  -0.00000   0.00000   0.00000   0.00001   2.04133
   A18        1.96667  -0.00000  -0.00000   0.00000  -0.00000   1.96667
   A19        1.94636   0.00000  -0.00000  -0.00000  -0.00000   1.94636
   A20        1.83741   0.00000  -0.00000   0.00002   0.00002   1.83743
   A21        1.80106   0.00000   0.00000  -0.00001  -0.00001   1.80105
   A22        1.94699  -0.00000   0.00000  -0.00000   0.00000   1.94699
   A23        1.96936  -0.00000   0.00000  -0.00001  -0.00001   1.96934
   A24        1.89333  -0.00000  -0.00000  -0.00000  -0.00000   1.89332
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   D100       2.95205  -0.00000   0.00001  -0.00003  -0.00002   2.95202
   D101      -1.24691  -0.00000   0.00001  -0.00003  -0.00002  -1.24694
   D102       1.17920   0.00000   0.00000  -0.00001  -0.00001   1.17919
   D103      -2.91420  -0.00000   0.00001  -0.00002  -0.00001  -2.91421
   D104      -0.85447  -0.00000   0.00001  -0.00002  -0.00002  -0.85449
   D105      -0.95928   0.00000   0.00000  -0.00002  -0.00002  -0.95929
   D106       1.23051  -0.00000   0.00002  -0.00004  -0.00002   1.23049
   D107      -2.99295  -0.00000   0.00001  -0.00004  -0.00003  -2.99297
   D108      -2.97745   0.00000   0.00000  -0.00000   0.00000  -2.97745
   D109      -0.78766   0.00000   0.00001  -0.00002  -0.00000  -0.78766
   D110       1.27207   0.00000   0.00001  -0.00002  -0.00001   1.27206
   D111      -1.02600  -0.00000  -0.00001  -0.00005  -0.00006  -1.02606
   D112      -3.10788   0.00000  -0.00001  -0.00004  -0.00005  -3.10793
   D113       1.07781   0.00000  -0.00001  -0.00004  -0.00005   1.07777
   D114       1.11758  -0.00000  -0.00001  -0.00004  -0.00005   1.11753
   D115      -0.96430   0.00000  -0.00001  -0.00003  -0.00004  -0.96434
   D116      -3.06179   0.00000  -0.00001  -0.00003  -0.00004  -3.06183
   D117      -3.13620  -0.00000  -0.00001  -0.00005  -0.00006  -3.13626
   D118       1.06511  -0.00000  -0.00001  -0.00004  -0.00005   1.06506
   D119      -1.03238  -0.00000  -0.00001  -0.00004  -0.00005  -1.03243
   D120       3.06843   0.00000  -0.00001  -0.00000  -0.00001   3.06842
   D121      -1.13169   0.00000  -0.00001  -0.00001  -0.00001  -1.13170
   D122       0.99741   0.00000  -0.00000  -0.00001  -0.00001   0.99740
   D123      -1.11018   0.00000  -0.00000  -0.00000  -0.00001  -1.11019
   D124       0.97288  -0.00000  -0.00000  -0.00001  -0.00001   0.97287
   D125       3.10198  -0.00000  -0.00000  -0.00001  -0.00001   3.10197
   D126       0.85842   0.00000  -0.00000  -0.00000  -0.00001   0.85842
   D127       2.94148   0.00000  -0.00000  -0.00000  -0.00001   2.94148
   D128      -1.21260   0.00000  -0.00000  -0.00001  -0.00001  -1.21261
   D129      -0.89716   0.00000   0.00001   0.00001   0.00002  -0.89715
   D130      -3.06723   0.00000   0.00000   0.00001   0.00001  -3.06722
   D131       1.20116   0.00000   0.00000   0.00001   0.00001   1.20118
   D132      -3.05073   0.00000   0.00001   0.00000   0.00001  -3.05072
   D133       1.06239  -0.00000   0.00000   0.00000   0.00001   1.06240
   D134      -0.95240  -0.00000   0.00000   0.00000   0.00000  -0.95239
   D135       1.25123   0.00000   0.00001  -0.00000   0.00001   1.25124
   D136      -0.91884  -0.00000   0.00000   0.00000   0.00000  -0.91883
   D137      -2.93362  -0.00000   0.00000  -0.00000   0.00000  -2.93362
   D138       1.56973   0.00000   0.00002  -0.00001   0.00000   1.56973
   D139      -0.52095  -0.00000   0.00002  -0.00003  -0.00001  -0.52096
   D140      -2.66176  -0.00000   0.00002  -0.00003  -0.00002  -2.66177
   D141      -1.50998   0.00000   0.00001  -0.00002  -0.00000  -1.50998
   D142       2.68252  -0.00000   0.00002  -0.00003  -0.00002   2.68251
   D143       0.54172  -0.00000   0.00001  -0.00004  -0.00002   0.54170
   D144       1.17323   0.00000   0.00001   0.00000   0.00001   1.17324
   D145      -0.95517   0.00000   0.00000   0.00001   0.00001  -0.95515
   D146      -3.02361   0.00000   0.00001   0.00000   0.00001  -3.02361
   D147      -3.05184  -0.00000   0.00000  -0.00000   0.00000  -3.05184
   D148       1.10294   0.00000   0.00000   0.00001   0.00001   1.10295
   D149      -0.96550  -0.00000   0.00000  -0.00000   0.00000  -0.96550
   D150      -0.95471  -0.00000   0.00001  -0.00002  -0.00001  -0.95472
   D151      -3.08311  -0.00000   0.00001  -0.00001  -0.00000  -3.08311
   D152       1.13163  -0.00000   0.00001  -0.00002  -0.00001   1.13162
   D153       0.83390   0.00000  -0.00002   0.00003   0.00001   0.83391
   D154      -1.32364  -0.00000  -0.00002   0.00002   0.00000  -1.32364
   D155       2.91212  -0.00000  -0.00002   0.00002   0.00000   2.91212
   D156      -1.19919   0.00000  -0.00002   0.00003   0.00001  -1.19918
   D157       2.92645  -0.00000  -0.00002   0.00003   0.00001   2.92646
   D158       0.87903  -0.00000  -0.00002   0.00002   0.00001   0.87903
   D159       2.97803   0.00000  -0.00002   0.00004   0.00002   2.97805
   D160       0.82049   0.00000  -0.00002   0.00004   0.00002   0.82051
   D161      -1.22694   0.00000  -0.00002   0.00004   0.00002  -1.22692
   D162      -0.84024   0.00000   0.00001   0.00002   0.00003  -0.84021
   D163       1.13476   0.00000   0.00001   0.00001   0.00002   1.13478
   D164      -2.92456   0.00000   0.00001   0.00002   0.00002  -2.92453
   D165      -2.92159  -0.00000   0.00001  -0.00002  -0.00001  -2.92160
   D166      -0.94659  -0.00000   0.00001  -0.00002  -0.00001  -0.94660
   D167       1.27728  -0.00000   0.00001  -0.00002  -0.00001   1.27727
   D168       1.21628  -0.00000   0.00001  -0.00000   0.00000   1.21628
   D169      -3.09191  -0.00000   0.00001  -0.00001   0.00000  -3.09191
   D170      -0.86804  -0.00000   0.00001  -0.00001   0.00000  -0.86804
   D171       1.24202  -0.00000  -0.00000  -0.00005  -0.00005   1.24196
   D172      -0.77477  -0.00000  -0.00000  -0.00004  -0.00004  -0.77481
   D173      -2.84196  -0.00000   0.00000  -0.00004  -0.00003  -2.84200
   D174      -2.99434  -0.00000   0.00000  -0.00004  -0.00004  -2.99438
   D175       1.27205   0.00000  -0.00000  -0.00002  -0.00002   1.27203
   D176      -0.79514  -0.00000   0.00001  -0.00002  -0.00002  -0.79515
   D177      -0.81341  -0.00000  -0.00000  -0.00005  -0.00005  -0.81345
   D178      -2.83020  -0.00000  -0.00000  -0.00003  -0.00003  -2.83023
   D179       1.38580  -0.00000   0.00000  -0.00003  -0.00003   1.38577
   D180       1.60555  -0.00000  -0.00001   0.00000  -0.00001   1.60554
   D181      -2.71061   0.00000  -0.00001   0.00001  -0.00000  -2.71061
   D182      -0.54066  -0.00000  -0.00001  -0.00001  -0.00001  -0.54068
   D183      -0.40446  -0.00000  -0.00001  -0.00001  -0.00002  -0.40448
   D184       1.56257  -0.00000  -0.00001  -0.00001  -0.00001   1.56255
   D185      -2.55067  -0.00000  -0.00001  -0.00002  -0.00003  -2.55069
   D186      -2.62779  -0.00000  -0.00001  -0.00001  -0.00001  -2.62780
   D187      -0.66076   0.00000  -0.00001  -0.00000  -0.00001  -0.66077
   D188       1.50919  -0.00000  -0.00000  -0.00002  -0.00002   1.50917
   D189      -0.38688   0.00000  -0.00000  -0.00001  -0.00001  -0.38690
   D190       1.68504  -0.00000  -0.00001  -0.00001  -0.00002   1.68503
   D191      -2.50891   0.00000   0.00000  -0.00001  -0.00001  -2.50892
   D192      -2.39267  -0.00000  -0.00000  -0.00002  -0.00002  -2.39269
   D193      -0.32074  -0.00000  -0.00001  -0.00002  -0.00003  -0.32077
   D194       1.76849  -0.00000  -0.00000  -0.00002  -0.00002   1.76847
   D195       2.00851   0.00000  -0.00001   0.00000  -0.00000   2.00851
   D196      -2.20274   0.00000  -0.00001  -0.00000  -0.00001  -2.20275
   D197      -0.11351   0.00000  -0.00000   0.00000   0.00000  -0.11351
   D198       2.98758  -0.00000  -0.00000   0.00002   0.00002   2.98760
   D199       0.90849  -0.00000  -0.00000   0.00002   0.00002   0.90851
   D200      -1.24450   0.00000  -0.00001   0.00004   0.00003  -1.24447
   D201      -1.30925  -0.00000  -0.00000   0.00001   0.00001  -1.30924
   D202       2.89485  -0.00000  -0.00000   0.00001   0.00001   2.89486
   D203       0.74185   0.00000  -0.00000   0.00003   0.00002   0.74187
   D204       0.62733  -0.00000  -0.00000  -0.00000  -0.00000   0.62732
   D205      -1.45176  -0.00000   0.00000  -0.00001  -0.00000  -1.45177
   D206       2.67843  -0.00000  -0.00000   0.00001   0.00001   2.67844
   D207      -0.96171  -0.00000   0.00000  -0.00000   0.00000  -0.96171
   D208       1.18789  -0.00000   0.00000  -0.00001  -0.00000   1.18789
   D209      -3.07583  -0.00000   0.00000  -0.00001  -0.00000  -3.07584
   D210       1.09245   0.00000   0.00001  -0.00000   0.00001   1.09246
   D211      -3.04113   0.00000   0.00001  -0.00000   0.00000  -3.04112
   D212      -1.02167   0.00000   0.00001  -0.00001   0.00000  -1.02167
   D213      -3.02893   0.00000   0.00001   0.00000   0.00002  -3.02891
   D214      -0.87933   0.00000   0.00001   0.00000   0.00002  -0.87931
   D215       1.14013   0.00000   0.00001   0.00000   0.00002   1.14015
   D216       1.03450   0.00000  -0.00002   0.00002   0.00001   1.03451
   D217      -1.08821  -0.00000  -0.00002   0.00002   0.00000  -1.08821
   D218       3.14081   0.00000  -0.00002   0.00004   0.00002   3.14084
   D219      -1.01030  -0.00000  -0.00002   0.00002   0.00000  -1.01030
   D220      -3.13301  -0.00000  -0.00002   0.00001  -0.00000  -3.13301
   D221       1.09601   0.00000  -0.00002   0.00003   0.00002   1.09603
   D222      -3.13401   0.00000  -0.00002   0.00002  -0.00000  -3.13401
   D223       1.02646  -0.00000  -0.00002   0.00002  -0.00000   1.02646
   D224      -1.02770   0.00000  -0.00003   0.00004   0.00001  -1.02769
   D225      -1.12110  -0.00000  -0.00002  -0.00001  -0.00003  -1.12113
   D226       1.03851   0.00000  -0.00003   0.00000  -0.00002   1.03849
   D227       3.08292   0.00000  -0.00002  -0.00000  -0.00002   3.08290
   D228       0.91551  -0.00000  -0.00002  -0.00002  -0.00004   0.91547
   D229       3.07512  -0.00000  -0.00003  -0.00001  -0.00004   3.07509
   D230      -1.16365  -0.00000  -0.00002  -0.00001  -0.00003  -1.16369
   D231       3.06620  -0.00000  -0.00002  -0.00001  -0.00003   3.06618
   D232      -1.05737   0.00000  -0.00003   0.00001  -0.00002  -1.05740
   D233       0.98704   0.00000  -0.00002   0.00000  -0.00002   0.98702
   D234       2.33599   0.00000  -0.00001   0.00005   0.00004   2.33603
   D235      -1.83961   0.00000  -0.00001   0.00005   0.00003  -1.83958
   D236       0.22696   0.00000  -0.00001   0.00004   0.00003   0.22698
   D237       0.10357   0.00000  -0.00001   0.00004   0.00003   0.10359
   D238       2.21115   0.00000  -0.00001   0.00003   0.00002   2.21117
   D239      -2.00547   0.00000  -0.00001   0.00002   0.00002  -2.00545
   D240      -1.89229   0.00000  -0.00001   0.00005   0.00004  -1.89225
   D241       0.21529   0.00000  -0.00001   0.00005   0.00004   0.21533
   D242       2.28186   0.00000  -0.00001   0.00004   0.00003   2.28189
   D243      -0.45541  -0.00000   0.00000  -0.00000   0.00000  -0.45541
   D244      -2.52936  -0.00000   0.00000  -0.00000  -0.00000  -2.52936
   D245       1.62377  -0.00000   0.00000   0.00000   0.00000   1.62377
   D246      -2.59568  -0.00000   0.00001  -0.00001   0.00000  -2.59568
   D247       1.61356  -0.00000   0.00001  -0.00001   0.00000   1.61356
   D248      -0.51651  -0.00000   0.00001  -0.00000   0.00000  -0.51650
   D249       1.62449  -0.00000   0.00001   0.00000   0.00001   1.62450
   D250      -0.44946   0.00000   0.00001   0.00000   0.00001  -0.44945
   D251      -2.57952   0.00000   0.00001   0.00001   0.00001  -2.57951
   D252      -1.75771   0.00000   0.00000   0.00002   0.00002  -1.75769
   D253       0.33019   0.00000   0.00000   0.00002   0.00003   0.33022
   D254       2.44649  -0.00000   0.00001   0.00002   0.00002   2.44651
   D255       2.55879   0.00000   0.00000   0.00001   0.00002   2.55881
   D256      -1.63649  -0.00000   0.00001   0.00002   0.00002  -1.63647
   D257       0.47980  -0.00000   0.00001   0.00001   0.00002   0.47982
   D258       0.39629   0.00000   0.00000   0.00002   0.00002   0.39631
   D259       2.48419   0.00000   0.00001   0.00002   0.00003   2.48421
   D260      -1.68270  -0.00000   0.00001   0.00002   0.00002  -1.68268
         Item               Value     Threshold  Converged?
 Maximum Force            0.000006     0.000450     YES
 RMS     Force            0.000001     0.000300     YES
 Maximum Displacement     0.000800     0.001800     YES
 RMS     Displacement     0.000090     0.001200     YES
 Predicted change in Energy=-2.269775D-09
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  0.9752         -DE/DX =    0.0                 !
 ! R2    R(1,27)                 1.404          -DE/DX =    0.0                 !
 ! R3    R(3,4)                  0.9746         -DE/DX =    0.0                 !
 ! R4    R(3,48)                 1.3997         -DE/DX =    0.0                 !
 ! R5    R(5,23)                 1.3252         -DE/DX =    0.0                 !
 ! R6    R(5,31)                 1.499          -DE/DX =    0.0                 !
 ! R7    R(6,51)                 1.4062         -DE/DX =    0.0                 !
 ! R8    R(6,67)                 1.3987         -DE/DX =    0.0                 !
 ! R9    R(7,8)                  0.9753         -DE/DX =    0.0                 !
 ! R10   R(7,28)                 1.4289         -DE/DX =    0.0                 !
 ! R11   R(9,34)                 1.4161         -DE/DX =    0.0                 !
 ! R12   R(9,59)                 1.4134         -DE/DX =    0.0                 !
 ! R13   R(10,46)                1.4114         -DE/DX =    0.0                 !
 ! R14   R(10,63)                1.3966         -DE/DX =    0.0                 !
 ! R15   R(11,21)                1.3935         -DE/DX =    0.0                 !
 ! R16   R(11,55)                1.3998         -DE/DX =    0.0                 !
 ! R17   R(12,23)                1.2137         -DE/DX =    0.0                 !
 ! R18   R(13,18)                1.4587         -DE/DX =    0.0                 !
 ! R19   R(13,27)                1.4595         -DE/DX =    0.0                 !
 ! R20   R(13,31)                1.4022         -DE/DX =    0.0                 !
 ! R21   R(14,15)                1.0964         -DE/DX =    0.0                 !
 ! R22   R(14,16)                1.0994         -DE/DX =    0.0                 !
 ! R23   R(14,28)                1.5369         -DE/DX =    0.0                 !
 ! R24   R(14,46)                1.525          -DE/DX =    0.0                 !
 ! R25   R(17,29)                1.5561         -DE/DX =    0.0                 !
 ! R26   R(17,31)                1.5288         -DE/DX =    0.0                 !
 ! R27   R(17,44)                1.5458         -DE/DX =    0.0                 !
 ! R28   R(17,51)                1.5594         -DE/DX =    0.0                 !
 ! R29   R(18,19)                1.0974         -DE/DX =    0.0                 !
 ! R30   R(18,20)                1.1049         -DE/DX =    0.0                 !
 ! R31   R(18,71)                1.5284         -DE/DX =    0.0                 !
 ! R32   R(21,22)                1.1116         -DE/DX =    0.0                 !
 ! R33   R(21,42)                1.5318         -DE/DX =    0.0                 !
 ! R34   R(21,53)                1.5476         -DE/DX =    0.0                 !
 ! R35   R(23,33)                1.5281         -DE/DX =    0.0                 !
 ! R36   R(24,25)                1.1022         -DE/DX =    0.0                 !
 ! R37   R(24,26)                1.1025         -DE/DX =    0.0                 !
 ! R38   R(24,39)                1.5172         -DE/DX =    0.0                 !
 ! R39   R(24,51)                1.5233         -DE/DX =    0.0                 !
 ! R40   R(27,28)                1.5634         -DE/DX =    0.0                 !
 ! R41   R(27,34)                1.5599         -DE/DX =    0.0                 !
 ! R42   R(28,53)                1.5407         -DE/DX =    0.0                 !
 ! R43   R(29,30)                1.1017         -DE/DX =    0.0                 !
 ! R44   R(29,36)                1.5575         -DE/DX =    0.0                 !
 ! R45   R(29,53)                1.5481         -DE/DX =    0.0                 !
 ! R46   R(31,32)                1.0963         -DE/DX =    0.0                 !
 ! R47   R(33,39)                1.5404         -DE/DX =    0.0                 !
 ! R48   R(33,44)                1.5436         -DE/DX =    0.0                 !
 ! R49   R(33,48)                1.5447         -DE/DX =    0.0                 !
 ! R50   R(34,35)                1.1035         -DE/DX =    0.0                 !
 ! R51   R(34,44)                1.5538         -DE/DX =    0.0                 !
 ! R52   R(36,37)                1.0979         -DE/DX =    0.0                 !
 ! R53   R(36,38)                1.0998         -DE/DX =    0.0                 !
 ! R54   R(36,42)                1.5363         -DE/DX =    0.0                 !
 ! R55   R(39,40)                1.0996         -DE/DX =    0.0                 !
 ! R56   R(39,41)                1.1057         -DE/DX =    0.0                 !
 ! R57   R(42,43)                1.1004         -DE/DX =    0.0                 !
 ! R58   R(42,46)                1.5492         -DE/DX =    0.0                 !
 ! R59   R(44,45)                1.1019         -DE/DX =    0.0                 !
 ! R60   R(46,47)                1.1076         -DE/DX =    0.0                 !
 ! R61   R(48,49)                1.105          -DE/DX =    0.0                 !
 ! R62   R(48,50)                1.1032         -DE/DX =    0.0                 !
 ! R63   R(51,52)                1.1088         -DE/DX =    0.0                 !
 ! R64   R(53,54)                1.1009         -DE/DX =    0.0                 !
 ! R65   R(55,56)                1.1011         -DE/DX =    0.0                 !
 ! R66   R(55,57)                1.1058         -DE/DX =    0.0                 !
 ! R67   R(55,58)                1.1097         -DE/DX =    0.0                 !
 ! R68   R(59,60)                1.1001         -DE/DX =    0.0                 !
 ! R69   R(59,61)                1.1023         -DE/DX =    0.0                 !
 ! R70   R(59,62)                1.1046         -DE/DX =    0.0                 !
 ! R71   R(63,64)                1.1014         -DE/DX =    0.0                 !
 ! R72   R(63,65)                1.1091         -DE/DX =    0.0                 !
 ! R73   R(63,66)                1.11           -DE/DX =    0.0                 !
 ! R74   R(67,68)                1.1091         -DE/DX =    0.0                 !
 ! R75   R(67,69)                1.1074         -DE/DX =    0.0                 !
 ! R76   R(67,70)                1.1008         -DE/DX =    0.0                 !
 ! R77   R(71,72)                1.1016         -DE/DX =    0.0                 !
 ! R78   R(71,73)                1.1043         -DE/DX =    0.0                 !
 ! R79   R(71,74)                1.1009         -DE/DX =    0.0                 !
 ! A1    A(2,1,27)             105.6048         -DE/DX =    0.0                 !
 ! A2    A(4,3,48)             105.7732         -DE/DX =    0.0                 !
 ! A3    A(23,5,31)            126.3711         -DE/DX =    0.0                 !
 ! A4    A(51,6,67)            115.6768         -DE/DX =    0.0                 !
 ! A5    A(8,7,28)             105.8858         -DE/DX =    0.0                 !
 ! A6    A(34,9,59)            116.9522         -DE/DX =    0.0                 !
 ! A7    A(46,10,63)           114.6012         -DE/DX =    0.0                 !
 ! A8    A(21,11,55)           114.5435         -DE/DX =    0.0                 !
 ! A9    A(18,13,27)           120.6318         -DE/DX =    0.0                 !
 ! A10   A(18,13,31)           117.4475         -DE/DX =    0.0                 !
 ! A11   A(27,13,31)           119.6931         -DE/DX =    0.0                 !
 ! A12   A(15,14,16)           107.0712         -DE/DX =    0.0                 !
 ! A13   A(15,14,28)           105.0156         -DE/DX =    0.0                 !
 ! A14   A(15,14,46)           105.7442         -DE/DX =    0.0                 !
 ! A15   A(16,14,28)           110.8751         -DE/DX =    0.0                 !
 ! A16   A(16,14,46)           110.4465         -DE/DX =    0.0                 !
 ! A17   A(28,14,46)           116.959          -DE/DX =    0.0                 !
 ! A18   A(29,17,31)           112.682          -DE/DX =    0.0                 !
 ! A19   A(29,17,44)           111.5181         -DE/DX =    0.0                 !
 ! A20   A(29,17,51)           105.2759         -DE/DX =    0.0                 !
 ! A21   A(31,17,44)           103.1933         -DE/DX =    0.0                 !
 ! A22   A(31,17,51)           111.5541         -DE/DX =    0.0                 !
 ! A23   A(44,17,51)           112.8358         -DE/DX =    0.0                 !
 ! A24   A(13,18,19)           108.4796         -DE/DX =    0.0                 !
 ! A25   A(13,18,20)           106.728          -DE/DX =    0.0                 !
 ! A26   A(13,18,71)           115.911          -DE/DX =    0.0                 !
 ! A27   A(19,18,20)           106.4471         -DE/DX =    0.0                 !
 ! A28   A(19,18,71)           109.1702         -DE/DX =    0.0                 !
 ! A29   A(20,18,71)           109.6816         -DE/DX =    0.0                 !
 ! A30   A(11,21,22)           108.5939         -DE/DX =    0.0                 !
 ! A31   A(11,21,42)           112.976          -DE/DX =    0.0                 !
 ! A32   A(11,21,53)           118.1186         -DE/DX =    0.0                 !
 ! A33   A(22,21,42)           108.6656         -DE/DX =    0.0                 !
 ! A34   A(22,21,53)           107.7244         -DE/DX =    0.0                 !
 ! A35   A(42,21,53)           100.2162         -DE/DX =    0.0                 !
 ! A36   A(5,23,12)            119.198          -DE/DX =    0.0                 !
 ! A37   A(5,23,33)            118.3919         -DE/DX =    0.0                 !
 ! A38   A(12,23,33)           122.3167         -DE/DX =    0.0                 !
 ! A39   A(25,24,26)           106.6093         -DE/DX =    0.0                 !
 ! A40   A(25,24,39)           111.3472         -DE/DX =    0.0                 !
 ! A41   A(25,24,51)           109.7795         -DE/DX =    0.0                 !
 ! A42   A(26,24,39)           109.9395         -DE/DX =    0.0                 !
 ! A43   A(26,24,51)           109.1013         -DE/DX =    0.0                 !
 ! A44   A(39,24,51)           109.9874         -DE/DX =    0.0                 !
 ! A45   A(1,27,13)            108.68           -DE/DX =    0.0                 !
 ! A46   A(1,27,28)            107.1909         -DE/DX =    0.0                 !
 ! A47   A(1,27,34)            107.2973         -DE/DX =    0.0                 !
 ! A48   A(13,27,28)           112.234          -DE/DX =    0.0                 !
 ! A49   A(13,27,34)           108.5401         -DE/DX =    0.0                 !
 ! A50   A(28,27,34)           112.7075         -DE/DX =    0.0                 !
 ! A51   A(7,28,14)            103.7901         -DE/DX =    0.0                 !
 ! A52   A(7,28,27)            106.5205         -DE/DX =    0.0                 !
 ! A53   A(7,28,53)            109.7818         -DE/DX =    0.0                 !
 ! A54   A(14,28,27)           112.664          -DE/DX =    0.0                 !
 ! A55   A(14,28,53)           112.72           -DE/DX =    0.0                 !
 ! A56   A(27,28,53)           110.913          -DE/DX =    0.0                 !
 ! A57   A(17,29,30)           103.2398         -DE/DX =    0.0                 !
 ! A58   A(17,29,36)           117.2418         -DE/DX =    0.0                 !
 ! A59   A(17,29,53)           121.0144         -DE/DX =    0.0                 !
 ! A60   A(30,29,36)           106.5206         -DE/DX =    0.0                 !
 ! A61   A(30,29,53)           102.2259         -DE/DX =    0.0                 !
 ! A62   A(36,29,53)           104.7052         -DE/DX =    0.0                 !
 ! A63   A(5,31,13)            111.5988         -DE/DX =    0.0                 !
 ! A64   A(5,31,17)            110.392          -DE/DX =    0.0                 !
 ! A65   A(5,31,32)            100.3074         -DE/DX =    0.0                 !
 ! A66   A(13,31,17)           111.8745         -DE/DX =    0.0                 !
 ! A67   A(13,31,32)           110.0972         -DE/DX =    0.0                 !
 ! A68   A(17,31,32)           112.0435         -DE/DX =    0.0                 !
 ! A69   A(23,33,39)           107.0698         -DE/DX =    0.0                 !
 ! A70   A(23,33,44)           107.9523         -DE/DX =    0.0                 !
 ! A71   A(23,33,48)           109.8149         -DE/DX =    0.0                 !
 ! A72   A(39,33,44)           111.1799         -DE/DX =    0.0                 !
 ! A73   A(39,33,48)           108.4526         -DE/DX =    0.0                 !
 ! A74   A(44,33,48)           112.24           -DE/DX =    0.0                 !
 ! A75   A(9,34,27)            112.4069         -DE/DX =    0.0                 !
 ! A76   A(9,34,35)            108.2088         -DE/DX =    0.0                 !
 ! A77   A(9,34,44)            108.5758         -DE/DX =    0.0                 !
 ! A78   A(27,34,35)           101.7913         -DE/DX =    0.0                 !
 ! A79   A(27,34,44)           116.2771         -DE/DX =    0.0                 !
 ! A80   A(35,34,44)           109.121          -DE/DX =    0.0                 !
 ! A81   A(29,36,37)           112.8774         -DE/DX =    0.0                 !
 ! A82   A(29,36,38)           110.1475         -DE/DX =    0.0                 !
 ! A83   A(29,36,42)           105.3295         -DE/DX =    0.0                 !
 ! A84   A(37,36,38)           106.3581         -DE/DX =    0.0                 !
 ! A85   A(37,36,42)           111.2596         -DE/DX =    0.0                 !
 ! A86   A(38,36,42)           110.9521         -DE/DX =    0.0                 !
 ! A87   A(24,39,33)           111.5732         -DE/DX =    0.0                 !
 ! A88   A(24,39,40)           111.1579         -DE/DX =    0.0                 !
 ! A89   A(24,39,41)           110.3102         -DE/DX =    0.0                 !
 ! A90   A(33,39,40)           109.0384         -DE/DX =    0.0                 !
 ! A91   A(33,39,41)           107.5982         -DE/DX =    0.0                 !
 ! A92   A(40,39,41)           106.991          -DE/DX =    0.0                 !
 ! A93   A(21,42,36)           101.4503         -DE/DX =    0.0                 !
 ! A94   A(21,42,43)           111.3164         -DE/DX =    0.0                 !
 ! A95   A(21,42,46)           111.8872         -DE/DX =    0.0                 !
 ! A96   A(36,42,43)           112.047          -DE/DX =    0.0                 !
 ! A97   A(36,42,46)           111.2346         -DE/DX =    0.0                 !
 ! A98   A(43,42,46)           108.8096         -DE/DX =    0.0                 !
 ! A99   A(17,44,33)           109.4566         -DE/DX =    0.0                 !
 ! A100  A(17,44,34)           110.8849         -DE/DX =    0.0                 !
 ! A101  A(17,44,45)           110.2652         -DE/DX =    0.0                 !
 ! A102  A(33,44,34)           109.301          -DE/DX =    0.0                 !
 ! A103  A(33,44,45)           109.0148         -DE/DX =    0.0                 !
 ! A104  A(34,44,45)           107.8794         -DE/DX =    0.0                 !
 ! A105  A(10,46,14)           105.9672         -DE/DX =    0.0                 !
 ! A106  A(10,46,42)           112.6122         -DE/DX =    0.0                 !
 ! A107  A(10,46,47)           108.0181         -DE/DX =    0.0                 !
 ! A108  A(14,46,42)           112.435          -DE/DX =    0.0                 !
 ! A109  A(14,46,47)           109.8223         -DE/DX =    0.0                 !
 ! A110  A(42,46,47)           107.8952         -DE/DX =    0.0                 !
 ! A111  A(3,48,33)            113.3603         -DE/DX =    0.0                 !
 ! A112  A(3,48,49)            110.0725         -DE/DX =    0.0                 !
 ! A113  A(3,48,50)            107.4867         -DE/DX =    0.0                 !
 ! A114  A(33,48,49)           110.029          -DE/DX =    0.0                 !
 ! A115  A(33,48,50)           108.219          -DE/DX =    0.0                 !
 ! A116  A(49,48,50)           107.455          -DE/DX =    0.0                 !
 ! A117  A(6,51,17)            107.4055         -DE/DX =    0.0                 !
 ! A118  A(6,51,24)            111.0514         -DE/DX =    0.0                 !
 ! A119  A(6,51,52)            109.397          -DE/DX =    0.0                 !
 ! A120  A(17,51,24)           116.8113         -DE/DX =    0.0                 !
 ! A121  A(17,51,52)           105.2898         -DE/DX =    0.0                 !
 ! A122  A(24,51,52)           106.5832         -DE/DX =    0.0                 !
 ! A123  A(21,53,28)           110.6783         -DE/DX =    0.0                 !
 ! A124  A(21,53,29)            98.8864         -DE/DX =    0.0                 !
 ! A125  A(21,53,54)           112.2467         -DE/DX =    0.0                 !
 ! A126  A(28,53,29)           117.8283         -DE/DX =    0.0                 !
 ! A127  A(28,53,54)           107.5913         -DE/DX =    0.0                 !
 ! A128  A(29,53,54)           109.531          -DE/DX =    0.0                 !
 ! A129  A(11,55,56)           107.3778         -DE/DX =    0.0                 !
 ! A130  A(11,55,57)           111.6703         -DE/DX =    0.0                 !
 ! A131  A(11,55,58)           111.3446         -DE/DX =    0.0                 !
 ! A132  A(56,55,57)           108.691          -DE/DX =    0.0                 !
 ! A133  A(56,55,58)           108.7164         -DE/DX =    0.0                 !
 ! A134  A(57,55,58)           108.9551         -DE/DX =    0.0                 !
 ! A135  A(9,59,60)            106.5933         -DE/DX =    0.0                 !
 ! A136  A(9,59,61)            112.1465         -DE/DX =    0.0                 !
 ! A137  A(9,59,62)            111.0659         -DE/DX =    0.0                 !
 ! A138  A(60,59,61)           109.5089         -DE/DX =    0.0                 !
 ! A139  A(60,59,62)           108.7577         -DE/DX =    0.0                 !
 ! A140  A(61,59,62)           108.6977         -DE/DX =    0.0                 !
 ! A141  A(10,63,64)           107.5029         -DE/DX =    0.0                 !
 ! A142  A(10,63,65)           112.6506         -DE/DX =    0.0                 !
 ! A143  A(10,63,66)           111.5605         -DE/DX =    0.0                 !
 ! A144  A(64,63,65)           108.2419         -DE/DX =    0.0                 !
 ! A145  A(64,63,66)           108.7576         -DE/DX =    0.0                 !
 ! A146  A(65,63,66)           108.018          -DE/DX =    0.0                 !
 ! A147  A(6,67,68)            111.3168         -DE/DX =    0.0                 !
 ! A148  A(6,67,69)            112.4105         -DE/DX =    0.0                 !
 ! A149  A(6,67,70)            107.2834         -DE/DX =    0.0                 !
 ! A150  A(68,67,69)           108.5138         -DE/DX =    0.0                 !
 ! A151  A(68,67,70)           108.7365         -DE/DX =    0.0                 !
 ! A152  A(69,67,70)           108.48           -DE/DX =    0.0                 !
 ! A153  A(18,71,72)           110.2257         -DE/DX =    0.0                 !
 ! A154  A(18,71,73)           109.6597         -DE/DX =    0.0                 !
 ! A155  A(18,71,74)           111.4429         -DE/DX =    0.0                 !
 ! A156  A(72,71,73)           108.4149         -DE/DX =    0.0                 !
 ! A157  A(72,71,74)           108.5067         -DE/DX =    0.0                 !
 ! A158  A(73,71,74)           108.5191         -DE/DX =    0.0                 !
 ! D1    D(2,1,27,13)          144.4938         -DE/DX =    0.0                 !
 ! D2    D(2,1,27,28)           22.9798         -DE/DX =    0.0                 !
 ! D3    D(2,1,27,34)          -98.3232         -DE/DX =    0.0                 !
 ! D4    D(4,3,48,33)           55.3683         -DE/DX =    0.0                 !
 ! D5    D(4,3,48,49)          -68.3443         -DE/DX =    0.0                 !
 ! D6    D(4,3,48,50)          174.9155         -DE/DX =    0.0                 !
 ! D7    D(31,5,23,12)        -166.7964         -DE/DX =    0.0                 !
 ! D8    D(31,5,23,33)          16.6361         -DE/DX =    0.0                 !
 ! D9    D(23,5,31,13)          95.4992         -DE/DX =    0.0                 !
 ! D10   D(23,5,31,17)         -29.5776         -DE/DX =    0.0                 !
 ! D11   D(23,5,31,32)        -147.9094         -DE/DX =    0.0                 !
 ! D12   D(67,6,51,17)        -148.472          -DE/DX =    0.0                 !
 ! D13   D(67,6,51,24)          82.687          -DE/DX =    0.0                 !
 ! D14   D(67,6,51,52)         -34.6833         -DE/DX =    0.0                 !
 ! D15   D(51,6,67,68)          59.3248         -DE/DX =    0.0                 !
 ! D16   D(51,6,67,69)         -62.655          -DE/DX =    0.0                 !
 ! D17   D(51,6,67,70)         178.1755         -DE/DX =    0.0                 !
 ! D18   D(8,7,28,14)          179.8896         -DE/DX =    0.0                 !
 ! D19   D(8,7,28,27)          -60.9901         -DE/DX =    0.0                 !
 ! D20   D(8,7,28,53)           59.1653         -DE/DX =    0.0                 !
 ! D21   D(59,9,34,27)         -92.2138         -DE/DX =    0.0                 !
 ! D22   D(59,9,34,35)          19.3982         -DE/DX =    0.0                 !
 ! D23   D(59,9,34,44)         137.7141         -DE/DX =    0.0                 !
 ! D24   D(34,9,59,60)        -178.8881         -DE/DX =    0.0                 !
 ! D25   D(34,9,59,61)          61.277          -DE/DX =    0.0                 !
 ! D26   D(34,9,59,62)         -60.5711         -DE/DX =    0.0                 !
 ! D27   D(63,10,46,14)        156.8818         -DE/DX =    0.0                 !
 ! D28   D(63,10,46,42)        -79.8075         -DE/DX =    0.0                 !
 ! D29   D(63,10,46,47)         39.2383         -DE/DX =    0.0                 !
 ! D30   D(46,10,63,64)       -178.5892         -DE/DX =    0.0                 !
 ! D31   D(46,10,63,65)         62.2506         -DE/DX =    0.0                 !
 ! D32   D(46,10,63,66)        -59.4357         -DE/DX =    0.0                 !
 ! D33   D(55,11,21,22)         55.8533         -DE/DX =    0.0                 !
 ! D34   D(55,11,21,42)        176.4772         -DE/DX =    0.0                 !
 ! D35   D(55,11,21,53)        -67.1003         -DE/DX =    0.0                 !
 ! D36   D(21,11,55,56)       -171.6718         -DE/DX =    0.0                 !
 ! D37   D(21,11,55,57)         69.2711         -DE/DX =    0.0                 !
 ! D38   D(21,11,55,58)        -52.7713         -DE/DX =    0.0                 !
 ! D39   D(27,13,18,19)        -37.2469         -DE/DX =    0.0                 !
 ! D40   D(27,13,18,20)       -151.5873         -DE/DX =    0.0                 !
 ! D41   D(27,13,18,71)         85.9337         -DE/DX =    0.0                 !
 ! D42   D(31,13,18,19)        159.7592         -DE/DX =    0.0                 !
 ! D43   D(31,13,18,20)         45.4188         -DE/DX =    0.0                 !
 ! D44   D(31,13,18,71)        -77.0601         -DE/DX =    0.0                 !
 ! D45   D(18,13,27,1)         -20.0378         -DE/DX =    0.0                 !
 ! D46   D(18,13,27,28)         98.3384         -DE/DX =    0.0                 !
 ! D47   D(18,13,27,34)       -136.4247         -DE/DX =    0.0                 !
 ! D48   D(31,13,27,1)         142.5776         -DE/DX =    0.0                 !
 ! D49   D(31,13,27,28)        -99.0462         -DE/DX =    0.0                 !
 ! D50   D(31,13,27,34)         26.1907         -DE/DX =    0.0                 !
 ! D51   D(18,13,31,5)          71.119          -DE/DX =    0.0                 !
 ! D52   D(18,13,31,17)       -164.6329         -DE/DX =    0.0                 !
 ! D53   D(18,13,31,32)        -39.3547         -DE/DX =    0.0                 !
 ! D54   D(27,13,31,5)         -92.0409         -DE/DX =    0.0                 !
 ! D55   D(27,13,31,17)         32.2072         -DE/DX =    0.0                 !
 ! D56   D(27,13,31,32)        157.4855         -DE/DX =    0.0                 !
 ! D57   D(15,14,28,7)         -33.0662         -DE/DX =    0.0                 !
 ! D58   D(15,14,28,27)       -147.8874         -DE/DX =    0.0                 !
 ! D59   D(15,14,28,53)         85.6565         -DE/DX =    0.0                 !
 ! D60   D(16,14,28,7)          82.2483         -DE/DX =    0.0                 !
 ! D61   D(16,14,28,27)        -32.5729         -DE/DX =    0.0                 !
 ! D62   D(16,14,28,53)       -159.029          -DE/DX =    0.0                 !
 ! D63   D(46,14,28,7)        -149.9139         -DE/DX =    0.0                 !
 ! D64   D(46,14,28,27)         95.2649         -DE/DX =    0.0                 !
 ! D65   D(46,14,28,53)        -31.1913         -DE/DX =    0.0                 !
 ! D66   D(15,14,46,10)         40.5216         -DE/DX =    0.0                 !
 ! D67   D(15,14,46,42)        -82.9007         -DE/DX =    0.0                 !
 ! D68   D(15,14,46,47)        156.9533         -DE/DX =    0.0                 !
 ! D69   D(16,14,46,10)        -74.985          -DE/DX =    0.0                 !
 ! D70   D(16,14,46,42)        161.5927         -DE/DX =    0.0                 !
 ! D71   D(16,14,46,47)         41.4467         -DE/DX =    0.0                 !
 ! D72   D(28,14,46,10)        156.9699         -DE/DX =    0.0                 !
 ! D73   D(28,14,46,42)         33.5477         -DE/DX =    0.0                 !
 ! D74   D(28,14,46,47)        -86.5984         -DE/DX =    0.0                 !
 ! D75   D(31,17,29,30)        163.9577         -DE/DX =    0.0                 !
 ! D76   D(31,17,29,36)         47.233          -DE/DX =    0.0                 !
 ! D77   D(31,17,29,53)        -82.7583         -DE/DX =    0.0                 !
 ! D78   D(44,17,29,30)        -80.5313         -DE/DX =    0.0                 !
 ! D79   D(44,17,29,36)        162.744          -DE/DX =    0.0                 !
 ! D80   D(44,17,29,53)         32.7527         -DE/DX =    0.0                 !
 ! D81   D(51,17,29,30)         42.1611         -DE/DX =    0.0                 !
 ! D82   D(51,17,29,36)        -74.5635         -DE/DX =    0.0                 !
 ! D83   D(51,17,29,53)        155.4452         -DE/DX =    0.0                 !
 ! D84   D(29,17,31,5)         173.603          -DE/DX =    0.0                 !
 ! D85   D(29,17,31,13)         48.6831         -DE/DX =    0.0                 !
 ! D86   D(29,17,31,32)        -75.5137         -DE/DX =    0.0                 !
 ! D87   D(44,17,31,5)          53.1857         -DE/DX =    0.0                 !
 ! D88   D(44,17,31,13)        -71.7341         -DE/DX =    0.0                 !
 ! D89   D(44,17,31,32)        164.0691         -DE/DX =    0.0                 !
 ! D90   D(51,17,31,5)         -68.2257         -DE/DX =    0.0                 !
 ! D91   D(51,17,31,13)        166.8544         -DE/DX =    0.0                 !
 ! D92   D(51,17,31,32)         42.6576         -DE/DX =    0.0                 !
 ! D93   D(29,17,44,33)        166.7264         -DE/DX =    0.0                 !
 ! D94   D(29,17,44,34)        -72.6101         -DE/DX =    0.0                 !
 ! D95   D(29,17,44,45)         46.8072         -DE/DX =    0.0                 !
 ! D96   D(31,17,44,33)        -72.0639         -DE/DX =    0.0                 !
 ! D97   D(31,17,44,34)         48.5995         -DE/DX =    0.0                 !
 ! D98   D(31,17,44,45)        168.0169         -DE/DX =    0.0                 !
 ! D99   D(51,17,44,33)         48.4765         -DE/DX =    0.0                 !
 ! D100  D(51,17,44,34)        169.1399         -DE/DX =    0.0                 !
 ! D101  D(51,17,44,45)        -71.4428         -DE/DX =    0.0                 !
 ! D102  D(29,17,51,6)          67.5631         -DE/DX =    0.0                 !
 ! D103  D(29,17,51,24)       -166.9712         -DE/DX =    0.0                 !
 ! D104  D(29,17,51,52)        -48.9576         -DE/DX =    0.0                 !
 ! D105  D(31,17,51,6)         -54.9625         -DE/DX =    0.0                 !
 ! D106  D(31,17,51,24)         70.5032         -DE/DX =    0.0                 !
 ! D107  D(31,17,51,52)       -171.4832         -DE/DX =    0.0                 !
 ! D108  D(44,17,51,6)        -170.5952         -DE/DX =    0.0                 !
 ! D109  D(44,17,51,24)        -45.1295         -DE/DX =    0.0                 !
 ! D110  D(44,17,51,52)         72.8841         -DE/DX =    0.0                 !
 ! D111  D(13,18,71,72)        -58.7856         -DE/DX =    0.0                 !
 ! D112  D(13,18,71,73)       -178.0684         -DE/DX =    0.0                 !
 ! D113  D(13,18,71,74)         61.7542         -DE/DX =    0.0                 !
 ! D114  D(19,18,71,72)         64.0325         -DE/DX =    0.0                 !
 ! D115  D(19,18,71,73)        -55.2503         -DE/DX =    0.0                 !
 ! D116  D(19,18,71,74)       -175.4277         -DE/DX =    0.0                 !
 ! D117  D(20,18,71,72)       -179.691          -DE/DX =    0.0                 !
 ! D118  D(20,18,71,73)         61.0262         -DE/DX =    0.0                 !
 ! D119  D(20,18,71,74)        -59.1512         -DE/DX =    0.0                 !
 ! D120  D(11,21,42,36)        175.8082         -DE/DX =    0.0                 !
 ! D121  D(11,21,42,43)        -64.8412         -DE/DX =    0.0                 !
 ! D122  D(11,21,42,46)         57.1476         -DE/DX =    0.0                 !
 ! D123  D(22,21,42,36)        -63.6088         -DE/DX =    0.0                 !
 ! D124  D(22,21,42,43)         55.7418         -DE/DX =    0.0                 !
 ! D125  D(22,21,42,46)        177.7306         -DE/DX =    0.0                 !
 ! D126  D(53,21,42,36)         49.1839         -DE/DX =    0.0                 !
 ! D127  D(53,21,42,43)        168.5345         -DE/DX =    0.0                 !
 ! D128  D(53,21,42,46)        -69.4767         -DE/DX =    0.0                 !
 ! D129  D(11,21,53,28)        -51.4037         -DE/DX =    0.0                 !
 ! D130  D(11,21,53,29)       -175.7396         -DE/DX =    0.0                 !
 ! D131  D(11,21,53,54)         68.8216         -DE/DX =    0.0                 !
 ! D132  D(22,21,53,28)       -174.7937         -DE/DX =    0.0                 !
 ! D133  D(22,21,53,29)         60.8705         -DE/DX =    0.0                 !
 ! D134  D(22,21,53,54)        -54.5683         -DE/DX =    0.0                 !
 ! D135  D(42,21,53,28)         71.6903         -DE/DX =    0.0                 !
 ! D136  D(42,21,53,29)        -52.6456         -DE/DX =    0.0                 !
 ! D137  D(42,21,53,54)       -168.0843         -DE/DX =    0.0                 !
 ! D138  D(5,23,33,39)          89.9387         -DE/DX =    0.0                 !
 ! D139  D(5,23,33,44)         -29.8483         -DE/DX =    0.0                 !
 ! D140  D(5,23,33,48)        -152.5074         -DE/DX =    0.0                 !
 ! D141  D(12,23,33,39)        -86.5156         -DE/DX =    0.0                 !
 ! D142  D(12,23,33,44)        153.6973         -DE/DX =    0.0                 !
 ! D143  D(12,23,33,48)         31.0383         -DE/DX =    0.0                 !
 ! D144  D(25,24,39,33)         67.2214         -DE/DX =    0.0                 !
 ! D145  D(25,24,39,40)        -54.727          -DE/DX =    0.0                 !
 ! D146  D(25,24,39,41)       -173.2403         -DE/DX =    0.0                 !
 ! D147  D(26,24,39,33)       -174.8576         -DE/DX =    0.0                 !
 ! D148  D(26,24,39,40)         63.194          -DE/DX =    0.0                 !
 ! D149  D(26,24,39,41)        -55.3193         -DE/DX =    0.0                 !
 ! D150  D(51,24,39,33)        -54.7009         -DE/DX =    0.0                 !
 ! D151  D(51,24,39,40)       -176.6494         -DE/DX =    0.0                 !
 ! D152  D(51,24,39,41)         64.8374         -DE/DX =    0.0                 !
 ! D153  D(25,24,51,6)          47.7789         -DE/DX =    0.0                 !
 ! D154  D(25,24,51,17)        -75.839          -DE/DX =    0.0                 !
 ! D155  D(25,24,51,52)        166.852          -DE/DX =    0.0                 !
 ! D156  D(26,24,51,6)         -68.7085         -DE/DX =    0.0                 !
 ! D157  D(26,24,51,17)        167.6735         -DE/DX =    0.0                 !
 ! D158  D(26,24,51,52)         50.3646         -DE/DX =    0.0                 !
 ! D159  D(39,24,51,6)         170.6285         -DE/DX =    0.0                 !
 ! D160  D(39,24,51,17)         47.0105         -DE/DX =    0.0                 !
 ! D161  D(39,24,51,52)        -70.2984         -DE/DX =    0.0                 !
 ! D162  D(1,27,28,7)          -48.1423         -DE/DX =    0.0                 !
 ! D163  D(1,27,28,14)          65.0169         -DE/DX =    0.0                 !
 ! D164  D(1,27,28,53)        -167.5648         -DE/DX =    0.0                 !
 ! D165  D(13,27,28,7)        -167.3947         -DE/DX =    0.0                 !
 ! D166  D(13,27,28,14)        -54.2355         -DE/DX =    0.0                 !
 ! D167  D(13,27,28,53)         73.1828         -DE/DX =    0.0                 !
 ! D168  D(34,27,28,7)          69.6876         -DE/DX =    0.0                 !
 ! D169  D(34,27,28,14)       -177.1532         -DE/DX =    0.0                 !
 ! D170  D(34,27,28,53)        -49.7349         -DE/DX =    0.0                 !
 ! D171  D(1,27,34,9)           71.1624         -DE/DX =    0.0                 !
 ! D172  D(1,27,34,35)         -44.3913         -DE/DX =    0.0                 !
 ! D173  D(1,27,34,44)        -162.8325         -DE/DX =    0.0                 !
 ! D174  D(13,27,34,9)        -171.563          -DE/DX =    0.0                 !
 ! D175  D(13,27,34,35)         72.8833         -DE/DX =    0.0                 !
 ! D176  D(13,27,34,44)        -45.558          -DE/DX =    0.0                 !
 ! D177  D(28,27,34,9)         -46.6048         -DE/DX =    0.0                 !
 ! D178  D(28,27,34,35)       -162.1585         -DE/DX =    0.0                 !
 ! D179  D(28,27,34,44)         79.4002         -DE/DX =    0.0                 !
 ! D180  D(7,28,53,21)          91.9912         -DE/DX =    0.0                 !
 ! D181  D(7,28,53,29)        -155.3066         -DE/DX =    0.0                 !
 ! D182  D(7,28,53,54)         -30.9776         -DE/DX =    0.0                 !
 ! D183  D(14,28,53,21)        -23.1736         -DE/DX =    0.0                 !
 ! D184  D(14,28,53,29)         89.5286         -DE/DX =    0.0                 !
 ! D185  D(14,28,53,54)       -146.1424         -DE/DX =    0.0                 !
 ! D186  D(27,28,53,21)       -150.5612         -DE/DX =    0.0                 !
 ! D187  D(27,28,53,29)        -37.859          -DE/DX =    0.0                 !
 ! D188  D(27,28,53,54)         86.47           -DE/DX =    0.0                 !
 ! D189  D(17,29,36,37)        -22.1668         -DE/DX =    0.0                 !
 ! D190  D(17,29,36,38)         96.546          -DE/DX =    0.0                 !
 ! D191  D(17,29,36,42)       -143.75           -DE/DX =    0.0                 !
 ! D192  D(30,29,36,37)       -137.0897         -DE/DX =    0.0                 !
 ! D193  D(30,29,36,38)        -18.377          -DE/DX =    0.0                 !
 ! D194  D(30,29,36,42)        101.327          -DE/DX =    0.0                 !
 ! D195  D(53,29,36,37)        115.0794         -DE/DX =    0.0                 !
 ! D196  D(53,29,36,38)       -126.2078         -DE/DX =    0.0                 !
 ! D197  D(53,29,36,42)         -6.5038         -DE/DX =    0.0                 !
 ! D198  D(17,29,53,21)        171.1756         -DE/DX =    0.0                 !
 ! D199  D(17,29,53,28)         52.0527         -DE/DX =    0.0                 !
 ! D200  D(17,29,53,54)        -71.3048         -DE/DX =    0.0                 !
 ! D201  D(30,29,53,21)        -75.0146         -DE/DX =    0.0                 !
 ! D202  D(30,29,53,28)        165.8625         -DE/DX =    0.0                 !
 ! D203  D(30,29,53,54)         42.5049         -DE/DX =    0.0                 !
 ! D204  D(36,29,53,21)         35.9431         -DE/DX =    0.0                 !
 ! D205  D(36,29,53,28)        -83.1798         -DE/DX =    0.0                 !
 ! D206  D(36,29,53,54)        153.4626         -DE/DX =    0.0                 !
 ! D207  D(23,33,39,24)        -55.1021         -DE/DX =    0.0                 !
 ! D208  D(23,33,39,40)         68.0612         -DE/DX =    0.0                 !
 ! D209  D(23,33,39,41)       -176.2323         -DE/DX =    0.0                 !
 ! D210  D(44,33,39,24)         62.5929         -DE/DX =    0.0                 !
 ! D211  D(44,33,39,40)       -174.2438         -DE/DX =    0.0                 !
 ! D212  D(44,33,39,41)        -58.5373         -DE/DX =    0.0                 !
 ! D213  D(48,33,39,24)       -173.545          -DE/DX =    0.0                 !
 ! D214  D(48,33,39,40)        -50.3817         -DE/DX =    0.0                 !
 ! D215  D(48,33,39,41)         65.3248         -DE/DX =    0.0                 !
 ! D216  D(23,33,44,17)         59.2725         -DE/DX =    0.0                 !
 ! D217  D(23,33,44,34)        -62.3498         -DE/DX =    0.0                 !
 ! D218  D(23,33,44,45)        179.9554         -DE/DX =    0.0                 !
 ! D219  D(39,33,44,17)        -57.8859         -DE/DX =    0.0                 !
 ! D220  D(39,33,44,34)       -179.5082         -DE/DX =    0.0                 !
 ! D221  D(39,33,44,45)         62.797          -DE/DX =    0.0                 !
 ! D222  D(48,33,44,17)       -179.5657         -DE/DX =    0.0                 !
 ! D223  D(48,33,44,34)         58.8119         -DE/DX =    0.0                 !
 ! D224  D(48,33,44,45)        -58.8829         -DE/DX =    0.0                 !
 ! D225  D(23,33,48,3)         -64.234          -DE/DX =    0.0                 !
 ! D226  D(23,33,48,49)         59.5023         -DE/DX =    0.0                 !
 ! D227  D(23,33,48,50)        176.6384         -DE/DX =    0.0                 !
 ! D228  D(39,33,48,3)          52.4551         -DE/DX =    0.0                 !
 ! D229  D(39,33,48,49)        176.1915         -DE/DX =    0.0                 !
 ! D230  D(39,33,48,50)        -66.6724         -DE/DX =    0.0                 !
 ! D231  D(44,33,48,3)         175.6806         -DE/DX =    0.0                 !
 ! D232  D(44,33,48,49)        -60.583          -DE/DX =    0.0                 !
 ! D233  D(44,33,48,50)         56.553          -DE/DX =    0.0                 !
 ! D234  D(9,34,44,17)         133.8425         -DE/DX =    0.0                 !
 ! D235  D(9,34,44,33)        -105.4019         -DE/DX =    0.0                 !
 ! D236  D(9,34,44,45)          13.0036         -DE/DX =    0.0                 !
 ! D237  D(27,34,44,17)          5.9339         -DE/DX =    0.0                 !
 ! D238  D(27,34,44,33)        126.6895         -DE/DX =    0.0                 !
 ! D239  D(27,34,44,45)       -114.9049         -DE/DX =    0.0                 !
 ! D240  D(35,34,44,17)       -108.4204         -DE/DX =    0.0                 !
 ! D241  D(35,34,44,33)         12.3352         -DE/DX =    0.0                 !
 ! D242  D(35,34,44,45)        130.7408         -DE/DX =    0.0                 !
 ! D243  D(29,36,42,21)        -26.0929         -DE/DX =    0.0                 !
 ! D244  D(29,36,42,43)       -144.9214         -DE/DX =    0.0                 !
 ! D245  D(29,36,42,46)         93.035          -DE/DX =    0.0                 !
 ! D246  D(37,36,42,21)       -148.7215         -DE/DX =    0.0                 !
 ! D247  D(37,36,42,43)         92.45           -DE/DX =    0.0                 !
 ! D248  D(37,36,42,46)        -29.5936         -DE/DX =    0.0                 !
 ! D249  D(38,36,42,21)         93.0766         -DE/DX =    0.0                 !
 ! D250  D(38,36,42,43)        -25.7519         -DE/DX =    0.0                 !
 ! D251  D(38,36,42,46)       -147.7955         -DE/DX =    0.0                 !
 ! D252  D(21,42,46,10)       -100.7094         -DE/DX =    0.0                 !
 ! D253  D(21,42,46,14)         18.9186         -DE/DX =    0.0                 !
 ! D254  D(21,42,46,47)        140.1733         -DE/DX =    0.0                 !
 ! D255  D(36,42,46,10)        146.608          -DE/DX =    0.0                 !
 ! D256  D(36,42,46,14)        -93.764          -DE/DX =    0.0                 !
 ! D257  D(36,42,46,47)         27.4907         -DE/DX =    0.0                 !
 ! D258  D(43,42,46,10)         22.7055         -DE/DX =    0.0                 !
 ! D259  D(43,42,46,14)        142.3334         -DE/DX =    0.0                 !
 ! D260  D(43,42,46,47)        -96.4118         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C25H39NO9
 Framework group  C1[X(C25H39NO9)]
 Deg. of freedom   216
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -0.335208   -2.497423    1.487112
      2          1           0       -0.976222   -3.086012    1.047026
      3          8           0        5.279434   -1.106388   -0.812368
      4          1           0        5.379559   -0.908822    0.136714
      5          8           0        2.179160    0.661749    1.609445
      6          8           0        0.784001    3.386340   -0.187561
      7          8           0       -1.770234   -2.590393   -0.713476
      8          1           0       -0.994806   -2.771102   -1.276708
      9          8           0        0.863384   -2.526080   -1.210321
     10          8           0       -4.645100    0.317125    1.201818
     11          8           0       -3.874243   -0.507816   -1.894627
     12          8           0        4.189168   -0.207693    1.561790
     13          7           0       -0.064192   -0.186718    1.519550
     14          6           0       -2.805943   -1.050668    0.703435
     15          1           0       -3.618330   -1.575080    0.186710
     16          1           0       -2.689909   -1.525860    1.688046
     17          6           0        0.783922    1.005796   -0.419373
     18          6           0       -0.430436   -0.228242    2.930923
     19          1           0       -1.341148   -0.831388    3.036360
     20          1           0       -0.703041    0.802944    3.219205
     21          6           0       -2.810069    0.357774   -1.649231
     22          1           0       -2.676994    1.015941   -2.535103
     23          6           0        3.183870    0.098210    0.954438
     24          6           0        2.959229    2.454307   -0.673626
     25          1           0        3.194350    2.617590    0.390735
     26          1           0        3.325871    3.340818   -1.216963
     27          6           0       -0.244334   -1.359487    0.669737
     28          6           0       -1.562180   -1.286041   -0.168255
     29          6           0       -0.650796    1.046327   -1.020655
     30          1           0       -0.488838    1.449815   -2.032902
     31          6           0        0.781563    0.850670    1.101530
     32          1           0        0.512594    1.783965    1.609880
     33          6           0        3.061184   -0.069521   -0.559464
     34          6           0        1.026176   -1.527480   -0.219567
     35          1           0        1.768595   -1.886805    0.513451
     36          6           0       -1.686622    1.982934   -0.331038
     37          1           0       -1.424514    2.216655    0.709212
     38          1           0       -1.738922    2.945177   -0.860964
     39          6           0        3.637847    1.205221   -1.203822
     40          1           0        4.722666    1.237381   -1.026839
     41          1           0        3.491054    1.123177   -2.296627
     42          6           0       -3.026968    1.236759   -0.413594
     43          1           0       -3.874366    1.924228   -0.555493
     44          6           0        1.565059   -0.238621   -0.899726
     45          1           0        1.456246   -0.360375   -1.989487
     46          6           0       -3.277719    0.391017    0.859976
     47          1           0       -2.740166    0.873010    1.699892
     48          6           0        3.906198   -1.276757   -1.022723
     49          1           0        3.557149   -2.197609   -0.521591
     50          1           0        3.751001   -1.410756   -2.106659
     51          6           0        1.451013    2.345411   -0.857549
     52          1           0        1.258421    2.425467   -1.946510
     53          6           0       -1.431961   -0.258719   -1.309047
     54          1           0       -0.981723   -0.774257   -2.171251
     55          6           0       -3.745311   -1.271952   -3.060393
     56          1           0       -4.702134   -1.793175   -3.219476
     57          1           0       -2.942050   -2.026238   -2.967459
     58          1           0       -3.537884   -0.631289   -3.942386
     59          6           0        1.279784   -3.834604   -0.875498
     60          1           0        1.097194   -4.459041   -1.762599
     61          1           0        0.720600   -4.241790   -0.017288
     62          1           0        2.358527   -3.859755   -0.639353
     63          6           0       -5.138917    1.439868    1.869776
     64          1           0       -6.198689    1.248444    2.100657
     65          1           0       -5.078213    2.362354    1.257125
     66          1           0       -4.593965    1.621953    2.819458
     67          6           0        0.711574    4.601739   -0.875994
     68          1           0        0.187549    4.484813   -1.846420
     69          1           0        1.710858    5.039246   -1.066461
     70          1           0        0.138980    5.300325   -0.246875
     71          6           0        0.638848   -0.763232    3.882908
     72          1           0        0.921463   -1.789708    3.600042
     73          1           0        0.242880   -0.781903    4.913650
     74          1           0        1.542732   -0.134925    3.866880
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.1879337           0.1082169           0.0972707

 **********************************************************************

            Population analysis using the SCF Density.

 **********************************************************************

 Orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A)
 The electronic state is 1-A.
 Alpha  occ. eigenvalues --  -19.30000 -19.28913 -19.26748 -19.26379 -19.26041
 Alpha  occ. eigenvalues --  -19.26021 -19.25439 -19.25320 -19.24536 -14.45576
 Alpha  occ. eigenvalues --  -10.43811 -10.39466 -10.39323 -10.36389 -10.35972
 Alpha  occ. eigenvalues --  -10.35634 -10.34663 -10.34445 -10.34401 -10.34146
 Alpha  occ. eigenvalues --  -10.33848 -10.33290 -10.32946 -10.32931 -10.32930
 Alpha  occ. eigenvalues --  -10.32467 -10.32216 -10.31288 -10.30405 -10.30281
 Alpha  occ. eigenvalues --  -10.29437 -10.29428 -10.29013 -10.28122 -10.27184
 Alpha  occ. eigenvalues --   -1.20391  -1.16952  -1.14436  -1.14213  -1.13797
 Alpha  occ. eigenvalues --   -1.12852  -1.12380  -1.11256  -1.10685  -1.03548
 Alpha  occ. eigenvalues --   -0.97192  -0.95427  -0.90233  -0.89503  -0.86869
 Alpha  occ. eigenvalues --   -0.85488  -0.84048  -0.83688  -0.81542  -0.80312
 Alpha  occ. eigenvalues --   -0.79159  -0.77839  -0.76575  -0.75918  -0.75095
 Alpha  occ. eigenvalues --   -0.73321  -0.72267  -0.71829  -0.70710  -0.70233
 Alpha  occ. eigenvalues --   -0.69022  -0.68135  -0.65979  -0.65020  -0.63337
 Alpha  occ. eigenvalues --   -0.62185  -0.61986  -0.61152  -0.60895  -0.60327
 Alpha  occ. eigenvalues --   -0.59585  -0.59177  -0.58138  -0.57884  -0.57369
 Alpha  occ. eigenvalues --   -0.56834  -0.56142  -0.55794  -0.55406  -0.55337
 Alpha  occ. eigenvalues --   -0.54711  -0.54512  -0.54139  -0.53879  -0.52973
 Alpha  occ. eigenvalues --   -0.52892  -0.52198  -0.51662  -0.51417  -0.51030
 Alpha  occ. eigenvalues --   -0.50787  -0.50129  -0.49556  -0.49213  -0.48725
 Alpha  occ. eigenvalues --   -0.48458  -0.48036  -0.46874  -0.46519  -0.45861
 Alpha  occ. eigenvalues --   -0.45830  -0.45517  -0.44830  -0.44565  -0.44266
 Alpha  occ. eigenvalues --   -0.43984  -0.43729  -0.43234  -0.42933  -0.42707
 Alpha  occ. eigenvalues --   -0.42335  -0.42082  -0.41609  -0.41126  -0.40824
 Alpha  occ. eigenvalues --   -0.39965  -0.39718  -0.39162  -0.39028  -0.38707
 Alpha  occ. eigenvalues --   -0.38051  -0.37091  -0.35949  -0.35404  -0.35011
 Alpha  occ. eigenvalues --   -0.34348  -0.34144  -0.32946  -0.30334
 Alpha virt. eigenvalues --    0.07054   0.10678   0.12614   0.13323   0.14054
 Alpha virt. eigenvalues --    0.14340   0.15509   0.15833   0.15936   0.16204
 Alpha virt. eigenvalues --    0.16527   0.16873   0.17441   0.17790   0.18307
 Alpha virt. eigenvalues --    0.18591   0.18830   0.19143   0.19457   0.19709
 Alpha virt. eigenvalues --    0.20267   0.20592   0.20845   0.21051   0.21166
 Alpha virt. eigenvalues --    0.21542   0.21814   0.22230   0.22478   0.22835
 Alpha virt. eigenvalues --    0.22909   0.23443   0.23570   0.24008   0.24049
 Alpha virt. eigenvalues --    0.24388   0.24541   0.24908   0.25124   0.25418
 Alpha virt. eigenvalues --    0.26237   0.26661   0.26977   0.27316   0.27545
 Alpha virt. eigenvalues --    0.28059   0.28174   0.28567   0.28858   0.29377
 Alpha virt. eigenvalues --    0.29929   0.30316   0.30811   0.31021   0.31372
 Alpha virt. eigenvalues --    0.31970   0.32040   0.32666   0.33253   0.33530
 Alpha virt. eigenvalues --    0.34155   0.34718   0.35274   0.35349   0.35773
 Alpha virt. eigenvalues --    0.36498   0.36940   0.37530   0.38865   0.39601
 Alpha virt. eigenvalues --    0.40365   0.41064   0.42278   0.42561   0.43109
 Alpha virt. eigenvalues --    0.43636   0.43980   0.46167   0.46586   0.47101
 Alpha virt. eigenvalues --    0.50986   0.51233   0.52891   0.53317   0.53744
 Alpha virt. eigenvalues --    0.54062   0.54235   0.54804   0.55272   0.55746
 Alpha virt. eigenvalues --    0.56000   0.56255   0.56539   0.56997   0.57105
 Alpha virt. eigenvalues --    0.57604   0.58056   0.59133   0.59828   0.60085
 Alpha virt. eigenvalues --    0.60458   0.60856   0.61834   0.62481   0.63004
 Alpha virt. eigenvalues --    0.63659   0.63967   0.64956   0.65261   0.65611
 Alpha virt. eigenvalues --    0.65760   0.66505   0.66945   0.67361   0.68158
 Alpha virt. eigenvalues --    0.68539   0.69747   0.69945   0.70511   0.70685
 Alpha virt. eigenvalues --    0.70955   0.71457   0.72373   0.72915   0.73156
 Alpha virt. eigenvalues --    0.73273   0.73553   0.74100   0.74372   0.74783
 Alpha virt. eigenvalues --    0.75054   0.75468   0.75550   0.75827   0.75940
 Alpha virt. eigenvalues --    0.76501   0.76529   0.76886   0.77109   0.77201
 Alpha virt. eigenvalues --    0.77376   0.77597   0.78075   0.78140   0.78400
 Alpha virt. eigenvalues --    0.78667   0.78918   0.79378   0.79563   0.79720
 Alpha virt. eigenvalues --    0.79940   0.80103   0.80321   0.80591   0.80865
 Alpha virt. eigenvalues --    0.81556   0.81821   0.82097   0.82183   0.82775
 Alpha virt. eigenvalues --    0.82859   0.83227   0.83389   0.83904   0.84176
 Alpha virt. eigenvalues --    0.85188   0.85495   0.85924   0.86290   0.86742
 Alpha virt. eigenvalues --    0.87447   0.87714   0.88372   0.88823   0.89657
 Alpha virt. eigenvalues --    0.89845   0.90532   0.90904   0.91880   0.92103
 Alpha virt. eigenvalues --    0.92918   0.93984   0.94415   0.95408   0.97020
 Alpha virt. eigenvalues --    0.97951   0.98492   1.00074   1.01314   1.01892
 Alpha virt. eigenvalues --    1.03282   1.03668   1.04989   1.06082   1.07165
 Alpha virt. eigenvalues --    1.08106   1.08715   1.09711   1.11007   1.12002
 Alpha virt. eigenvalues --    1.13295   1.13492   1.14289   1.15827   1.16864
 Alpha virt. eigenvalues --    1.17553   1.18496   1.19336   1.20046   1.21240
 Alpha virt. eigenvalues --    1.21563   1.22765   1.23351   1.24208   1.25664
 Alpha virt. eigenvalues --    1.26378   1.27311   1.28393   1.28679   1.28790
 Alpha virt. eigenvalues --    1.29871   1.30719   1.31307   1.32462   1.33872
 Alpha virt. eigenvalues --    1.34451   1.35370   1.36503   1.36709   1.38178
 Alpha virt. eigenvalues --    1.39166   1.39597   1.42207   1.43019   1.44131
 Alpha virt. eigenvalues --    1.44287   1.45358   1.45685   1.46696   1.47448
 Alpha virt. eigenvalues --    1.49593   1.50252   1.52295   1.52807   1.54315
 Alpha virt. eigenvalues --    1.55121   1.56144   1.56668   1.57821   1.59014
 Alpha virt. eigenvalues --    1.60719   1.62875   1.64034   1.65259   1.66294
 Alpha virt. eigenvalues --    1.67487   1.68035   1.69353   1.70414   1.71498
 Alpha virt. eigenvalues --    1.72745   1.73555   1.73793   1.74020   1.74939
 Alpha virt. eigenvalues --    1.76740   1.77821   1.78169   1.79110   1.79416
 Alpha virt. eigenvalues --    1.81424   1.82129   1.83125   1.83273   1.84790
 Alpha virt. eigenvalues --    1.85857   1.86322   1.87022   1.88601   1.88907
 Alpha virt. eigenvalues --    1.89509   1.89918   1.90652   1.91612   1.92237
 Alpha virt. eigenvalues --    1.93377   1.94181   1.94303   1.95494   1.96360
 Alpha virt. eigenvalues --    1.97326   1.99219   1.99562   2.00434   2.00783
 Alpha virt. eigenvalues --    2.01607   2.01676   2.03049   2.03244   2.03626
 Alpha virt. eigenvalues --    2.03996   2.04214   2.05531   2.06045   2.06917
 Alpha virt. eigenvalues --    2.07635   2.08288   2.08706   2.10662   2.11144
 Alpha virt. eigenvalues --    2.12317   2.12512   2.13192   2.13504   2.14464
 Alpha virt. eigenvalues --    2.15047   2.15500   2.15741   2.15991   2.16378
 Alpha virt. eigenvalues --    2.17338   2.18130   2.18982   2.19294   2.19505
 Alpha virt. eigenvalues --    2.19591   2.20286   2.20805   2.21146   2.21255
 Alpha virt. eigenvalues --    2.21765   2.22660   2.23121   2.24149   2.24902
 Alpha virt. eigenvalues --    2.25978   2.26514   2.26848   2.27330   2.29313
 Alpha virt. eigenvalues --    2.30567   2.31306   2.31953   2.32631   2.34175
 Alpha virt. eigenvalues --    2.35412   2.35631   2.37166   2.38191   2.40094
 Alpha virt. eigenvalues --    2.40898   2.41187   2.43134   2.44766   2.45776
 Alpha virt. eigenvalues --    2.47736   2.48877   2.49597   2.50124   2.51852
 Alpha virt. eigenvalues --    2.52978   2.54403   2.55447   2.58831   2.59683
 Alpha virt. eigenvalues --    2.62043   2.64234   2.64363   2.65908   2.67965
 Alpha virt. eigenvalues --    2.68331   2.70456   2.71046   2.72368   2.73389
 Alpha virt. eigenvalues --    2.74667   2.75725   2.77310   2.78047   2.78785
 Alpha virt. eigenvalues --    2.79809   2.80553   2.81357   2.82884   2.84007
 Alpha virt. eigenvalues --    2.85669   2.86311   2.88916   2.90899   2.91629
 Alpha virt. eigenvalues --    2.93110   2.93927   2.95772   2.97185   2.97317
 Alpha virt. eigenvalues --    2.97633   2.98208   3.00372   3.01842   3.03961
 Alpha virt. eigenvalues --    3.05432   3.05964   3.07683   3.08462   3.08893
 Alpha virt. eigenvalues --    3.09093   3.10624   3.11401   3.12150   3.12831
 Alpha virt. eigenvalues --    3.14165   3.14544   3.15015   3.16385   3.18007
 Alpha virt. eigenvalues --    3.18201   3.26427   3.28060   3.30031   3.31130
 Alpha virt. eigenvalues --    3.39506   3.40104   3.41824   3.41977   3.50897
 Alpha virt. eigenvalues --    3.52601   3.58163   3.59873   3.61105   3.61876
 Alpha virt. eigenvalues --    3.63294   3.65610   3.72029   3.75873
          Condensed to atoms (all electrons):
 Mulliken charges:
               1
     1  O   -0.458650
     2  H    0.348804
     3  O   -0.516208
     4  H    0.335197
     5  O   -0.325380
     6  O   -0.396446
     7  O   -0.514608
     8  H    0.349817
     9  O   -0.431678
    10  O   -0.397482
    11  O   -0.377958
    12  O   -0.279328
    13  N   -0.340142
    14  C   -0.037859
    15  H    0.110516
    16  H    0.111977
    17  C   -0.171665
    18  C   -0.095422
    19  H    0.129593
    20  H    0.118050
    21  C    0.128458
    22  H    0.084298
    23  C    0.285309
    24  C   -0.122822
    25  H    0.122883
    26  H    0.122041
    27  C    0.127247
    28  C    0.053801
    29  C   -0.093528
    30  H    0.087734
    31  C    0.213905
    32  H    0.124859
    33  C   -0.390483
    34  C    0.162668
    35  H    0.113077
    36  C   -0.087849
    37  H    0.114914
    38  H    0.106480
    39  C   -0.106079
    40  H    0.127338
    41  H    0.112239
    42  C   -0.169512
    43  H    0.098183
    44  C   -0.077364
    45  H    0.108871
    46  C    0.070538
    47  H    0.087028
    48  C    0.127125
    49  H    0.106512
    50  H    0.109974
    51  C    0.092512
    52  H    0.087021
    53  C   -0.168411
    54  H    0.090905
    55  C   -0.123877
    56  H    0.133585
    57  H    0.113746
    58  H    0.102597
    59  C   -0.160102
    60  H    0.147811
    61  H    0.127026
    62  H    0.142468
    63  C   -0.135507
    64  H    0.133309
    65  H    0.109968
    66  H    0.106193
    67  C   -0.133235
    68  H    0.114040
    69  H    0.120603
    70  H    0.138875
    71  C   -0.319905
    72  H    0.126169
    73  H    0.115344
    74  H    0.129893
 Sum of Mulliken charges =  -0.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  O   -0.109847
     3  O   -0.181011
     5  O   -0.325380
     6  O   -0.396446
     7  O   -0.164791
     9  O   -0.431678
    10  O   -0.397482
    11  O   -0.377958
    12  O   -0.279328
    13  N   -0.340142
    14  C    0.184635
    17  C   -0.171665
    18  C    0.152221
    21  C    0.212756
    23  C    0.285309
    24  C    0.122102
    27  C    0.127247
    28  C    0.053801
    29  C   -0.005793
    31  C    0.338763
    33  C   -0.390483
    34  C    0.275745
    36  C    0.133545
    39  C    0.133498
    42  C   -0.071329
    44  C    0.031506
    46  C    0.157566
    48  C    0.343611
    51  C    0.179533
    53  C   -0.077506
    55  C    0.226051
    59  C    0.257203
    63  C    0.213963
    67  C    0.240283
    71  C    0.051501
 Electronic spatial extent (au):  <R**2>=          12985.4122
 Charge=              0.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -2.3534    Y=              3.1717    Z=             -4.5731  Tot=              6.0424
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=           -251.1940   YY=           -187.2222   ZZ=           -204.3696
   XY=             -3.2355   XZ=             -9.0386   YZ=             -0.1752
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -36.9321   YY=             27.0397   ZZ=              9.8924
   XY=             -3.2355   XZ=             -9.0386   YZ=             -0.1752
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=           -113.3006  YYY=             -9.0024  ZZZ=            -29.0325  XYY=             13.8476
  XXY=             63.6388  XXZ=              3.2144  XZZ=            -54.3488  YZZ=              3.7604
  YYZ=            -32.1448  XYZ=            -25.2616
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=         -10267.1377 YYYY=          -3849.0506 ZZZZ=          -3048.2681 XXXY=             48.5547
 XXXZ=             22.1416 YYYX=            -28.6291 YYYZ=             -5.6538 ZZZX=             -5.6633
 ZZZY=             66.7026 XXYY=          -2177.4492 XXZZ=          -2063.9124 YYZZ=          -1210.5603
 XXYZ=             17.9010 YYXZ=            -30.2733 ZZXY=             27.5199
 N-N= 4.768236553289D+03 E-N=-1.351435728991D+04  KE= 1.690213981101D+03
 ******************************Gaussian NBO Version 3.1******************************
             N A T U R A L   A T O M I C   O R B I T A L   A N D
          N A T U R A L   B O N D   O R B I T A L   A N A L Y S I S
 ******************************Gaussian NBO Version 3.1******************************
       /RESON  / : Allow strongly delocalized NBO set

 Analyzing the SCF density

 Job title: ANUVUD                                                          

 Storage needed:    984942 in NPA,   1297690 in NBO (7489294888 available)


 NATURAL POPULATIONS:  Natural atomic orbital occupancies 
                                                          
   NAO  Atom  No  lang   Type(AO)    Occupancy      Energy
 ----------------------------------------------------------
     1    O    1  S      Cor( 1S)     1.99973     -19.05254
     2    O    1  S      Val( 2S)     1.64456      -0.93725
     3    O    1  S      Ryd( 3S)     0.00071       1.74214
     4    O    1  px     Val( 2p)     1.80238      -0.37642
     5    O    1  px     Ryd( 3p)     0.00288       1.32628
     6    O    1  py     Val( 2p)     1.54207      -0.35307
     7    O    1  py     Ryd( 3p)     0.00224       1.31705
     8    O    1  pz     Val( 2p)     1.77680      -0.38876
     9    O    1  pz     Ryd( 3p)     0.00132       1.32942
    10    O    1  dxy    Ryd( 3d)     0.00063       2.98811
    11    O    1  dxz    Ryd( 3d)     0.00116       2.94925
    12    O    1  dyz    Ryd( 3d)     0.00123       3.10395
    13    O    1  dx2y2  Ryd( 3d)     0.00042       2.91180
    14    O    1  dz2    Ryd( 3d)     0.00098       2.85345
 
    15    H    2  S      Val( 1S)     0.51185       0.15449
    16    H    2  S      Ryd( 2S)     0.00358       0.59270
 
    17    O    3  S      Cor( 1S)     1.99978     -19.05568
    18    O    3  S      Val( 2S)     1.65885      -0.91649
    19    O    3  S      Ryd( 3S)     0.00064       1.57783
    20    O    3  px     Val( 2p)     1.55741      -0.34462
    21    O    3  px     Ryd( 3p)     0.00166       1.23147
    22    O    3  py     Val( 2p)     1.93094      -0.37072
    23    O    3  py     Ryd( 3p)     0.00216       1.21229
    24    O    3  pz     Val( 2p)     1.61505      -0.33626
    25    O    3  pz     Ryd( 3p)     0.00177       1.36511
    26    O    3  dxy    Ryd( 3d)     0.00072       2.86707
    27    O    3  dxz    Ryd( 3d)     0.00087       2.83026
    28    O    3  dyz    Ryd( 3d)     0.00051       2.76523
    29    O    3  dx2y2  Ryd( 3d)     0.00092       3.10292
    30    O    3  dz2    Ryd( 3d)     0.00156       3.10318
 
    31    H    4  S      Val( 1S)     0.51939       0.17255
    32    H    4  S      Ryd( 2S)     0.00268       0.55378
 
    33    O    5  S      Cor( 1S)     1.99960     -19.09442
    34    O    5  S      Val( 2S)     1.58923      -0.91661
    35    O    5  S      Ryd( 3S)     0.00226       1.77504
    36    O    5  px     Val( 2p)     1.46639      -0.37725
    37    O    5  px     Ryd( 3p)     0.00102       1.68755
    38    O    5  py     Val( 2p)     1.73285      -0.39680
    39    O    5  py     Ryd( 3p)     0.00159       1.36353
    40    O    5  pz     Val( 2p)     1.80490      -0.41543
    41    O    5  pz     Ryd( 3p)     0.00330       1.39180
    42    O    5  dxy    Ryd( 3d)     0.00038       3.00404
    43    O    5  dxz    Ryd( 3d)     0.00124       3.14401
    44    O    5  dyz    Ryd( 3d)     0.00099       2.87911
    45    O    5  dx2y2  Ryd( 3d)     0.00052       3.01373
    46    O    5  dz2    Ryd( 3d)     0.00090       2.86711
 
    47    O    6  S      Cor( 1S)     1.99968     -19.06536
    48    O    6  S      Val( 2S)     1.57741      -0.88952
    49    O    6  S      Ryd( 3S)     0.00112       1.63860
    50    O    6  px     Val( 2p)     1.84344      -0.37644
    51    O    6  px     Ryd( 3p)     0.00278       1.39414
    52    O    6  py     Val( 2p)     1.42767      -0.33514
    53    O    6  py     Ryd( 3p)     0.00117       1.60475
    54    O    6  pz     Val( 2p)     1.76833      -0.38596
    55    O    6  pz     Ryd( 3p)     0.00182       1.31393
    56    O    6  dxy    Ryd( 3d)     0.00048       3.00175
    57    O    6  dxz    Ryd( 3d)     0.00099       2.87612
    58    O    6  dyz    Ryd( 3d)     0.00121       3.18531
    59    O    6  dx2y2  Ryd( 3d)     0.00048       3.04670
    60    O    6  dz2    Ryd( 3d)     0.00099       2.85846
 
    61    O    7  S      Cor( 1S)     1.99976     -19.05030
    62    O    7  S      Val( 2S)     1.65438      -0.93794
    63    O    7  S      Ryd( 3S)     0.00095       1.69943
    64    O    7  px     Val( 2p)     1.76286      -0.37743
    65    O    7  px     Ryd( 3p)     0.00215       1.38372
    66    O    7  py     Val( 2p)     1.60604      -0.36137
    67    O    7  py     Ryd( 3p)     0.00206       1.26215
    68    O    7  pz     Val( 2p)     1.75813      -0.36748
    69    O    7  pz     Ryd( 3p)     0.00261       1.34626
    70    O    7  dxy    Ryd( 3d)     0.00083       2.89031
    71    O    7  dxz    Ryd( 3d)     0.00120       2.98845
    72    O    7  dyz    Ryd( 3d)     0.00053       2.99397
    73    O    7  dx2y2  Ryd( 3d)     0.00133       3.07876
    74    O    7  dz2    Ryd( 3d)     0.00038       2.83312
 
    75    H    8  S      Val( 1S)     0.51025       0.16466
    76    H    8  S      Ryd( 2S)     0.00351       0.68075
 
    77    O    9  S      Cor( 1S)     1.99969     -19.08914
    78    O    9  S      Val( 2S)     1.58340      -0.91402
    79    O    9  S      Ryd( 3S)     0.00105       1.65403
    80    O    9  px     Val( 2p)     1.87859      -0.40216
    81    O    9  px     Ryd( 3p)     0.00250       1.39259
    82    O    9  py     Val( 2p)     1.42587      -0.35508
    83    O    9  py     Ryd( 3p)     0.00094       1.60503
    84    O    9  pz     Val( 2p)     1.73891      -0.40043
    85    O    9  pz     Ryd( 3p)     0.00197       1.26656
    86    O    9  dxy    Ryd( 3d)     0.00038       2.92169
    87    O    9  dxz    Ryd( 3d)     0.00078       2.82554
    88    O    9  dyz    Ryd( 3d)     0.00125       3.15396
    89    O    9  dx2y2  Ryd( 3d)     0.00051       3.02926
    90    O    9  dz2    Ryd( 3d)     0.00099       2.90244
 
    91    O   10  S      Cor( 1S)     1.99968     -19.05316
    92    O   10  S      Val( 2S)     1.58531      -0.87816
    93    O   10  S      Ryd( 3S)     0.00095       1.64187
    94    O   10  px     Val( 2p)     1.52632      -0.33693
    95    O   10  px     Ryd( 3p)     0.00117       1.39037
    96    O   10  py     Val( 2p)     1.68651      -0.35874
    97    O   10  py     Ryd( 3p)     0.00183       1.39415
    98    O   10  pz     Val( 2p)     1.81133      -0.35671
    99    O   10  pz     Ryd( 3p)     0.00274       1.38142
   100    O   10  dxy    Ryd( 3d)     0.00093       2.95055
   101    O   10  dxz    Ryd( 3d)     0.00052       2.96247
   102    O   10  dyz    Ryd( 3d)     0.00090       2.99214
   103    O   10  dx2y2  Ryd( 3d)     0.00130       3.16372
   104    O   10  dz2    Ryd( 3d)     0.00060       2.91121
 
   105    O   11  S      Cor( 1S)     1.99967     -19.05566
   106    O   11  S      Val( 2S)     1.57220      -0.87832
   107    O   11  S      Ryd( 3S)     0.00088       1.66470
   108    O   11  px     Val( 2p)     1.71993      -0.37096
   109    O   11  px     Ryd( 3p)     0.00193       1.25992
   110    O   11  py     Val( 2p)     1.65966      -0.34680
   111    O   11  py     Ryd( 3p)     0.00168       1.43665
   112    O   11  pz     Val( 2p)     1.65058      -0.35365
   113    O   11  pz     Ryd( 3p)     0.00198       1.49083
   114    O   11  dxy    Ryd( 3d)     0.00099       3.10027
   115    O   11  dxz    Ryd( 3d)     0.00092       2.89640
   116    O   11  dyz    Ryd( 3d)     0.00072       3.08500
   117    O   11  dx2y2  Ryd( 3d)     0.00073       2.90139
   118    O   11  dz2    Ryd( 3d)     0.00095       3.01086
 
   119    O   12  S      Cor( 1S)     1.99969     -18.99916
   120    O   12  S      Val( 2S)     1.68166      -0.94125
   121    O   12  S      Ryd( 3S)     0.00108       1.68340
   122    O   12  px     Val( 2p)     1.64488      -0.37467
   123    O   12  px     Ryd( 3p)     0.00111       1.22811
   124    O   12  py     Val( 2p)     1.52214      -0.31377
   125    O   12  py     Ryd( 3p)     0.00085       1.22865
   126    O   12  pz     Val( 2p)     1.79925      -0.36038
   127    O   12  pz     Ryd( 3p)     0.00217       1.26922
   128    O   12  dxy    Ryd( 3d)     0.00118       2.99446
   129    O   12  dxz    Ryd( 3d)     0.00117       3.24769
   130    O   12  dyz    Ryd( 3d)     0.00068       2.83473
   131    O   12  dx2y2  Ryd( 3d)     0.00102       3.06355
   132    O   12  dz2    Ryd( 3d)     0.00100       2.92800
 
   133    N   13  S      Cor( 1S)     1.99905     -14.28561
   134    N   13  S      Val( 2S)     1.15101      -0.48322
   135    N   13  S      Ryd( 3S)     0.00168       1.34952
   136    N   13  px     Val( 2p)     1.65544      -0.29846
   137    N   13  px     Ryd( 3p)     0.00515       1.30907
   138    N   13  py     Val( 2p)     1.41765      -0.28348
   139    N   13  py     Ryd( 3p)     0.00165       1.36462
   140    N   13  pz     Val( 2p)     1.36484      -0.27404
   141    N   13  pz     Ryd( 3p)     0.00256       1.46508
   142    N   13  dxy    Ryd( 3d)     0.00054       2.71260
   143    N   13  dxz    Ryd( 3d)     0.00045       2.55894
   144    N   13  dyz    Ryd( 3d)     0.00074       2.72865
   145    N   13  dx2y2  Ryd( 3d)     0.00047       2.58693
   146    N   13  dz2    Ryd( 3d)     0.00064       2.75420
 
   147    C   14  S      Cor( 1S)     1.99905     -10.14702
   148    C   14  S      Val( 2S)     0.98534      -0.19079
   149    C   14  S      Ryd( 3S)     0.00206       1.15545
   150    C   14  px     Val( 2p)     1.13622      -0.08654
   151    C   14  px     Ryd( 3p)     0.00666       0.83568
   152    C   14  py     Val( 2p)     1.12248      -0.08489
   153    C   14  py     Ryd( 3p)     0.00486       0.75213
   154    C   14  pz     Val( 2p)     1.20930      -0.09494
   155    C   14  pz     Ryd( 3p)     0.00718       1.00963
   156    C   14  dxy    Ryd( 3d)     0.00046       2.24750
   157    C   14  dxz    Ryd( 3d)     0.00068       2.26808
   158    C   14  dyz    Ryd( 3d)     0.00072       2.20270
   159    C   14  dx2y2  Ryd( 3d)     0.00065       2.27029
   160    C   14  dz2    Ryd( 3d)     0.00056       2.22420
 
   161    H   15  S      Val( 1S)     0.72728       0.13433
   162    H   15  S      Ryd( 2S)     0.00435       0.51650
 
   163    H   16  S      Val( 1S)     0.76646       0.11353
   164    H   16  S      Ryd( 2S)     0.00328       0.54191
 
   165    C   17  S      Cor( 1S)     1.99883     -10.18966
   166    C   17  S      Val( 2S)     0.83919      -0.15209
   167    C   17  S      Ryd( 3S)     0.00165       1.22538
   168    C   17  px     Val( 2p)     1.09463      -0.11907
   169    C   17  px     Ryd( 3p)     0.00518       1.10874
   170    C   17  py     Val( 2p)     1.08125      -0.12565
   171    C   17  py     Ryd( 3p)     0.00490       1.07566
   172    C   17  pz     Val( 2p)     1.06821      -0.12429
   173    C   17  pz     Ryd( 3p)     0.00494       1.02033
   174    C   17  dxy    Ryd( 3d)     0.00087       2.35818
   175    C   17  dxz    Ryd( 3d)     0.00057       2.20725
   176    C   17  dyz    Ryd( 3d)     0.00067       2.19208
   177    C   17  dx2y2  Ryd( 3d)     0.00074       2.36243
   178    C   17  dz2    Ryd( 3d)     0.00110       2.43229
 
   179    C   18  S      Cor( 1S)     1.99922     -10.20315
   180    C   18  S      Val( 2S)     0.97768      -0.19194
   181    C   18  S      Ryd( 3S)     0.00182       1.09231
   182    C   18  px     Val( 2p)     1.13988      -0.08809
   183    C   18  px     Ryd( 3p)     0.00281       0.79860
   184    C   18  py     Val( 2p)     1.21738      -0.10014
   185    C   18  py     Ryd( 3p)     0.00625       0.90941
   186    C   18  pz     Val( 2p)     0.84502      -0.02701
   187    C   18  pz     Ryd( 3p)     0.00337       0.67841
   188    C   18  dxy    Ryd( 3d)     0.00078       2.19944
   189    C   18  dxz    Ryd( 3d)     0.00115       2.23756
   190    C   18  dyz    Ryd( 3d)     0.00061       2.12104
   191    C   18  dx2y2  Ryd( 3d)     0.00075       2.14494
   192    C   18  dz2    Ryd( 3d)     0.00174       2.28754
 
   193    H   19  S      Val( 1S)     0.77543       0.11074
   194    H   19  S      Ryd( 2S)     0.00270       0.55546
 
   195    H   20  S      Val( 1S)     0.78693       0.09605
   196    H   20  S      Ryd( 2S)     0.00215       0.50571
 
   197    C   21  S      Cor( 1S)     1.99884     -10.22519
   198    C   21  S      Val( 2S)     0.88405      -0.15784
   199    C   21  S      Ryd( 3S)     0.00467       1.18747
   200    C   21  px     Val( 2p)     0.85129      -0.04587
   201    C   21  px     Ryd( 3p)     0.00973       0.76899
   202    C   21  py     Val( 2p)     0.95314      -0.06810
   203    C   21  py     Ryd( 3p)     0.00397       0.96004
   204    C   21  pz     Val( 2p)     1.14283      -0.10228
   205    C   21  pz     Ryd( 3p)     0.00573       0.95535
   206    C   21  dxy    Ryd( 3d)     0.00199       2.32684
   207    C   21  dxz    Ryd( 3d)     0.00113       2.12887
   208    C   21  dyz    Ryd( 3d)     0.00147       2.34351
   209    C   21  dx2y2  Ryd( 3d)     0.00174       2.16988
   210    C   21  dz2    Ryd( 3d)     0.00111       2.24773
 
   211    H   22  S      Val( 1S)     0.79310       0.09489
   212    H   22  S      Ryd( 2S)     0.00299       0.48690
 
   213    C   23  S      Cor( 1S)     1.99906     -10.32152
   214    C   23  S      Val( 2S)     0.73470      -0.10797
   215    C   23  S      Ryd( 3S)     0.01266       0.76987
   216    C   23  px     Val( 2p)     0.69340       0.02116
   217    C   23  px     Ryd( 3p)     0.01422       0.79157
   218    C   23  py     Val( 2p)     0.73122      -0.08642
   219    C   23  py     Ryd( 3p)     0.00552       0.74129
   220    C   23  pz     Val( 2p)     0.88206      -0.02778
   221    C   23  pz     Ryd( 3p)     0.01620       0.71546
   222    C   23  dxy    Ryd( 3d)     0.00364       2.19635
   223    C   23  dxz    Ryd( 3d)     0.00355       2.46460
   224    C   23  dyz    Ryd( 3d)     0.00163       2.14050
   225    C   23  dx2y2  Ryd( 3d)     0.00325       2.19201
   226    C   23  dz2    Ryd( 3d)     0.00336       2.34001
 
   227    C   24  S      Cor( 1S)     1.99910     -10.16452
   228    C   24  S      Val( 2S)     0.99397      -0.20243
   229    C   24  S      Ryd( 3S)     0.00130       1.13913
   230    C   24  px     Val( 2p)     1.07105      -0.08494
   231    C   24  px     Ryd( 3p)     0.00323       0.68334
   232    C   24  py     Val( 2p)     1.15136      -0.09195
   233    C   24  py     Ryd( 3p)     0.00565       0.80140
   234    C   24  pz     Val( 2p)     1.21963      -0.10237
   235    C   24  pz     Ryd( 3p)     0.00409       0.90193
   236    C   24  dxy    Ryd( 3d)     0.00053       2.19318
   237    C   24  dxz    Ryd( 3d)     0.00050       2.08822
   238    C   24  dyz    Ryd( 3d)     0.00063       2.19478
   239    C   24  dx2y2  Ryd( 3d)     0.00075       2.29626
   240    C   24  dz2    Ryd( 3d)     0.00090       2.23302
 
   241    H   25  S      Val( 1S)     0.76936       0.10286
   242    H   25  S      Ryd( 2S)     0.00310       0.49125
 
   243    H   26  S      Val( 1S)     0.76167       0.10595
   244    H   26  S      Ryd( 2S)     0.00172       0.47281
 
   245    C   27  S      Cor( 1S)     1.99870     -10.26960
   246    C   27  S      Val( 2S)     0.79055      -0.13545
   247    C   27  S      Ryd( 3S)     0.00460       1.06880
   248    C   27  px     Val( 2p)     1.06919      -0.11905
   249    C   27  px     Ryd( 3p)     0.00454       0.93812
   250    C   27  py     Val( 2p)     0.72691      -0.03879
   251    C   27  py     Ryd( 3p)     0.00905       0.98944
   252    C   27  pz     Val( 2p)     0.88055      -0.07623
   253    C   27  pz     Ryd( 3p)     0.01193       0.97314
   254    C   27  dxy    Ryd( 3d)     0.00152       2.12951
   255    C   27  dxz    Ryd( 3d)     0.00186       2.35633
   256    C   27  dyz    Ryd( 3d)     0.00232       2.56655
   257    C   27  dx2y2  Ryd( 3d)     0.00200       2.41293
   258    C   27  dz2    Ryd( 3d)     0.00131       2.15658
 
   259    C   28  S      Cor( 1S)     1.99868     -10.23120
   260    C   28  S      Val( 2S)     0.82518      -0.14328
   261    C   28  S      Ryd( 3S)     0.00305       1.12032
   262    C   28  px     Val( 2p)     1.06718      -0.10758
   263    C   28  px     Ryd( 3p)     0.00721       1.01118
   264    C   28  py     Val( 2p)     0.78923      -0.05727
   265    C   28  py     Ryd( 3p)     0.01038       1.04156
   266    C   28  pz     Val( 2p)     1.00969      -0.09766
   267    C   28  pz     Ryd( 3p)     0.00628       1.00245
   268    C   28  dxy    Ryd( 3d)     0.00111       2.17723
   269    C   28  dxz    Ryd( 3d)     0.00124       2.37781
   270    C   28  dyz    Ryd( 3d)     0.00179       2.42308
   271    C   28  dx2y2  Ryd( 3d)     0.00199       2.45059
   272    C   28  dz2    Ryd( 3d)     0.00103       2.15041
 
   273    C   29  S      Cor( 1S)     1.99907     -10.17653
   274    C   29  S      Val( 2S)     0.89924      -0.16559
   275    C   29  S      Ryd( 3S)     0.00243       1.23674
   276    C   29  px     Val( 2p)     1.05114      -0.08877
   277    C   29  px     Ryd( 3p)     0.00403       1.01575
   278    C   29  py     Val( 2p)     1.07874      -0.09776
   279    C   29  py     Ryd( 3p)     0.00646       0.96875
   280    C   29  pz     Val( 2p)     1.19043      -0.11096
   281    C   29  pz     Ryd( 3p)     0.00744       1.07521
   282    C   29  dxy    Ryd( 3d)     0.00079       2.36383
   283    C   29  dxz    Ryd( 3d)     0.00053       2.25377
   284    C   29  dyz    Ryd( 3d)     0.00068       2.18576
   285    C   29  dx2y2  Ryd( 3d)     0.00079       2.27933
   286    C   29  dz2    Ryd( 3d)     0.00096       2.25699
 
   287    H   30  S      Val( 1S)     0.74794       0.10931
   288    H   30  S      Ryd( 2S)     0.00300       0.53167
 
   289    C   31  S      Cor( 1S)     1.99885     -10.27056
   290    C   31  S      Val( 2S)     0.86236      -0.15801
   291    C   31  S      Ryd( 3S)     0.00510       1.06101
   292    C   31  px     Val( 2p)     0.68962      -0.04630
   293    C   31  px     Ryd( 3p)     0.00768       0.81730
   294    C   31  py     Val( 2p)     1.04638      -0.09125
   295    C   31  py     Ryd( 3p)     0.00610       0.98831
   296    C   31  pz     Val( 2p)     1.05038      -0.10311
   297    C   31  pz     Ryd( 3p)     0.00846       0.88014
   298    C   31  dxy    Ryd( 3d)     0.00151       2.28532
   299    C   31  dxz    Ryd( 3d)     0.00126       2.25429
   300    C   31  dyz    Ryd( 3d)     0.00111       2.24905
   301    C   31  dx2y2  Ryd( 3d)     0.00282       2.26970
   302    C   31  dz2    Ryd( 3d)     0.00127       2.35530
 
   303    H   32  S      Val( 1S)     0.74760       0.11912
   304    H   32  S      Ryd( 2S)     0.00296       0.49155
 
   305    C   33  S      Cor( 1S)     1.99883     -10.19356
   306    C   33  S      Val( 2S)     0.88252      -0.17324
   307    C   33  S      Ryd( 3S)     0.00209       1.13391
   308    C   33  px     Val( 2p)     1.08267      -0.12093
   309    C   33  px     Ryd( 3p)     0.00521       0.99831
   310    C   33  py     Val( 2p)     1.11588      -0.13451
   311    C   33  py     Ryd( 3p)     0.00382       1.06722
   312    C   33  pz     Val( 2p)     1.09898      -0.13883
   313    C   33  pz     Ryd( 3p)     0.00395       0.93403
   314    C   33  dxy    Ryd( 3d)     0.00089       2.27392
   315    C   33  dxz    Ryd( 3d)     0.00048       2.19910
   316    C   33  dyz    Ryd( 3d)     0.00057       2.18290
   317    C   33  dx2y2  Ryd( 3d)     0.00081       2.35721
   318    C   33  dz2    Ryd( 3d)     0.00133       2.38047
 
   319    C   34  S      Cor( 1S)     1.99882     -10.23989
   320    C   34  S      Val( 2S)     0.89442      -0.19048
   321    C   34  S      Ryd( 3S)     0.00460       1.15577
   322    C   34  px     Val( 2p)     1.12252      -0.12603
   323    C   34  px     Ryd( 3p)     0.00619       0.96401
   324    C   34  py     Val( 2p)     0.90638      -0.08446
   325    C   34  py     Ryd( 3p)     0.00570       0.93947
   326    C   34  pz     Val( 2p)     0.94577      -0.08868
   327    C   34  pz     Ryd( 3p)     0.00921       0.99081
   328    C   34  dxy    Ryd( 3d)     0.00098       2.22235
   329    C   34  dxz    Ryd( 3d)     0.00155       2.34498
   330    C   34  dyz    Ryd( 3d)     0.00197       2.44195
   331    C   34  dx2y2  Ryd( 3d)     0.00113       2.29262
   332    C   34  dz2    Ryd( 3d)     0.00101       2.10830
 
   333    H   35  S      Val( 1S)     0.77136       0.07920
   334    H   35  S      Ryd( 2S)     0.00469       0.60049
 
   335    C   36  S      Cor( 1S)     1.99916     -10.16005
   336    C   36  S      Val( 2S)     0.98441      -0.19018
   337    C   36  S      Ryd( 3S)     0.00136       1.16191
   338    C   36  px     Val( 2p)     1.03309      -0.07237
   339    C   36  px     Ryd( 3p)     0.00396       0.79677
   340    C   36  py     Val( 2p)     1.16073      -0.08027
   341    C   36  py     Ryd( 3p)     0.00549       0.80235
   342    C   36  pz     Val( 2p)     1.21865      -0.09319
   343    C   36  pz     Ryd( 3p)     0.00525       0.93073
   344    C   36  dxy    Ryd( 3d)     0.00065       2.30554
   345    C   36  dxz    Ryd( 3d)     0.00051       2.10454
   346    C   36  dyz    Ryd( 3d)     0.00068       2.22809
   347    C   36  dx2y2  Ryd( 3d)     0.00074       2.20737
   348    C   36  dz2    Ryd( 3d)     0.00078       2.24682
 
   349    H   37  S      Val( 1S)     0.77036       0.11299
   350    H   37  S      Ryd( 2S)     0.00221       0.56465
 
   351    H   38  S      Val( 1S)     0.76413       0.11886
   352    H   38  S      Ryd( 2S)     0.00254       0.51679
 
   353    C   39  S      Cor( 1S)     1.99913     -10.17214
   354    C   39  S      Val( 2S)     0.98237      -0.19989
   355    C   39  S      Ryd( 3S)     0.00169       1.12200
   356    C   39  px     Val( 2p)     1.20924      -0.10371
   357    C   39  px     Ryd( 3p)     0.00676       0.90201
   358    C   39  py     Val( 2p)     1.02196      -0.07997
   359    C   39  py     Ryd( 3p)     0.00440       0.73804
   360    C   39  pz     Val( 2p)     1.18589      -0.10328
   361    C   39  pz     Ryd( 3p)     0.00402       0.81715
   362    C   39  dxy    Ryd( 3d)     0.00053       2.22780
   363    C   39  dxz    Ryd( 3d)     0.00028       2.08180
   364    C   39  dyz    Ryd( 3d)     0.00054       2.15973
   365    C   39  dx2y2  Ryd( 3d)     0.00096       2.29807
   366    C   39  dz2    Ryd( 3d)     0.00108       2.27785
 
   367    H   40  S      Val( 1S)     0.74720       0.12171
   368    H   40  S      Ryd( 2S)     0.00395       0.46522
 
   369    H   41  S      Val( 1S)     0.76873       0.09706
   370    H   41  S      Ryd( 2S)     0.00217       0.47359
 
   371    C   42  S      Cor( 1S)     1.99893     -10.16030
   372    C   42  S      Val( 2S)     0.93302      -0.16803
   373    C   42  S      Ryd( 3S)     0.00187       1.18413
   374    C   42  px     Val( 2p)     1.15080      -0.08817
   375    C   42  px     Ryd( 3p)     0.00869       0.98309
   376    C   42  py     Val( 2p)     1.11359      -0.08884
   377    C   42  py     Ryd( 3p)     0.00622       0.88295
   378    C   42  pz     Val( 2p)     1.06559      -0.08674
   379    C   42  pz     Ryd( 3p)     0.00264       0.79861
   380    C   42  dxy    Ryd( 3d)     0.00093       2.34856
   381    C   42  dxz    Ryd( 3d)     0.00043       2.11851
   382    C   42  dyz    Ryd( 3d)     0.00085       2.36241
   383    C   42  dx2y2  Ryd( 3d)     0.00055       2.16864
   384    C   42  dz2    Ryd( 3d)     0.00094       2.27526
 
   385    H   43  S      Val( 1S)     0.75062       0.12666
   386    H   43  S      Ryd( 2S)     0.00246       0.48393
 
   387    C   44  S      Cor( 1S)     1.99899     -10.18237
   388    C   44  S      Val( 2S)     0.89809      -0.17228
   389    C   44  S      Ryd( 3S)     0.00309       1.18536
   390    C   44  px     Val( 2p)     1.05463      -0.10906
   391    C   44  px     Ryd( 3p)     0.00487       0.93405
   392    C   44  py     Val( 2p)     1.05559      -0.11285
   393    C   44  py     Ryd( 3p)     0.00534       0.87428
   394    C   44  pz     Val( 2p)     1.23227      -0.13265
   395    C   44  pz     Ryd( 3p)     0.00994       1.12488
   396    C   44  dxy    Ryd( 3d)     0.00070       2.29686
   397    C   44  dxz    Ryd( 3d)     0.00047       2.16095
   398    C   44  dyz    Ryd( 3d)     0.00063       2.21467
   399    C   44  dx2y2  Ryd( 3d)     0.00075       2.34754
   400    C   44  dz2    Ryd( 3d)     0.00099       2.35551
 
   401    H   45  S      Val( 1S)     0.72639       0.11581
   402    H   45  S      Ryd( 2S)     0.00300       0.49682
 
   403    C   46  S      Cor( 1S)     1.99891     -10.22127
   404    C   46  S      Val( 2S)     0.89453      -0.15622
   405    C   46  S      Ryd( 3S)     0.00387       1.08619
   406    C   46  px     Val( 2p)     0.75548      -0.02448
   407    C   46  px     Ryd( 3p)     0.00748       0.92189
   408    C   46  py     Val( 2p)     1.07700      -0.08215
   409    C   46  py     Ryd( 3p)     0.00534       0.86183
   410    C   46  pz     Val( 2p)     1.10395      -0.08152
   411    C   46  pz     Ryd( 3p)     0.00473       0.86499
   412    C   46  dxy    Ryd( 3d)     0.00139       2.16703
   413    C   46  dxz    Ryd( 3d)     0.00177       2.20635
   414    C   46  dyz    Ryd( 3d)     0.00104       2.24893
   415    C   46  dx2y2  Ryd( 3d)     0.00188       2.39063
   416    C   46  dz2    Ryd( 3d)     0.00110       2.26060
 
   417    H   47  S      Val( 1S)     0.80378       0.09537
   418    H   47  S      Ryd( 2S)     0.00342       0.64721
 
   419    C   48  S      Cor( 1S)     1.99909     -10.23042
   420    C   48  S      Val( 2S)     0.95597      -0.19783
   421    C   48  S      Ryd( 3S)     0.00331       0.97672
   422    C   48  px     Val( 2p)     0.74676      -0.03729
   423    C   48  px     Ryd( 3p)     0.01013       0.73281
   424    C   48  py     Val( 2p)     1.09515      -0.08195
   425    C   48  py     Ryd( 3p)     0.00281       0.71874
   426    C   48  pz     Val( 2p)     1.19114      -0.10564
   427    C   48  pz     Ryd( 3p)     0.00571       0.83024
   428    C   48  dxy    Ryd( 3d)     0.00201       2.16603
   429    C   48  dxz    Ryd( 3d)     0.00129       2.06355
   430    C   48  dyz    Ryd( 3d)     0.00058       2.10026
   431    C   48  dx2y2  Ryd( 3d)     0.00182       2.29726
   432    C   48  dz2    Ryd( 3d)     0.00142       2.25881
 
   433    H   49  S      Val( 1S)     0.81971       0.08150
   434    H   49  S      Ryd( 2S)     0.00192       0.59537
 
   435    H   50  S      Val( 1S)     0.79240       0.09091
   436    H   50  S      Ryd( 2S)     0.00176       0.45109
 
   437    C   51  S      Cor( 1S)     1.99891     -10.23302
   438    C   51  S      Val( 2S)     0.88472      -0.17036
   439    C   51  S      Ryd( 3S)     0.00445       1.12229
   440    C   51  px     Val( 2p)     0.98751      -0.08302
   441    C   51  px     Ryd( 3p)     0.00546       0.89623
   442    C   51  py     Val( 2p)     0.85557      -0.05987
   443    C   51  py     Ryd( 3p)     0.00409       0.89538
   444    C   51  pz     Val( 2p)     1.09972      -0.10038
   445    C   51  pz     Ryd( 3p)     0.00773       0.98178
   446    C   51  dxy    Ryd( 3d)     0.00167       2.27687
   447    C   51  dxz    Ryd( 3d)     0.00095       2.13607
   448    C   51  dyz    Ryd( 3d)     0.00129       2.22392
   449    C   51  dx2y2  Ryd( 3d)     0.00166       2.35136
   450    C   51  dz2    Ryd( 3d)     0.00164       2.29596
 
   451    H   52  S      Val( 1S)     0.79112       0.08012
   452    H   52  S      Ryd( 2S)     0.00320       0.52349
 
   453    C   53  S      Cor( 1S)     1.99892     -10.16381
   454    C   53  S      Val( 2S)     0.91678      -0.16709
   455    C   53  S      Ryd( 3S)     0.00217       1.22487
   456    C   53  px     Val( 2p)     1.10905      -0.10832
   457    C   53  px     Ryd( 3p)     0.00532       0.99000
   458    C   53  py     Val( 2p)     1.09873      -0.09939
   459    C   53  py     Ryd( 3p)     0.00540       0.90517
   460    C   53  pz     Val( 2p)     1.15933      -0.10410
   461    C   53  pz     Ryd( 3p)     0.00558       1.00023
   462    C   53  dxy    Ryd( 3d)     0.00076       2.33776
   463    C   53  dxz    Ryd( 3d)     0.00077       2.20854
   464    C   53  dyz    Ryd( 3d)     0.00103       2.34112
   465    C   53  dx2y2  Ryd( 3d)     0.00050       2.30187
   466    C   53  dz2    Ryd( 3d)     0.00056       2.24797
 
   467    H   54  S      Val( 1S)     0.74540       0.11612
   468    H   54  S      Ryd( 2S)     0.00250       0.53027
 
   469    C   55  S      Cor( 1S)     1.99931     -10.22983
   470    C   55  S      Val( 2S)     1.07020      -0.24177
   471    C   55  S      Ryd( 3S)     0.00182       0.89552
   472    C   55  px     Val( 2p)     1.20667      -0.09539
   473    C   55  px     Ryd( 3p)     0.00316       0.73463
   474    C   55  py     Val( 2p)     1.06090      -0.07084
   475    C   55  py     Ryd( 3p)     0.00159       0.67365
   476    C   55  pz     Val( 2p)     0.86873      -0.04033
   477    C   55  pz     Ryd( 3p)     0.00338       0.61965
   478    C   55  dxy    Ryd( 3d)     0.00128       2.19861
   479    C   55  dxz    Ryd( 3d)     0.00081       1.93206
   480    C   55  dyz    Ryd( 3d)     0.00198       2.24022
   481    C   55  dx2y2  Ryd( 3d)     0.00062       1.97527
   482    C   55  dz2    Ryd( 3d)     0.00204       2.14374
 
   483    H   56  S      Val( 1S)     0.80274       0.09096
   484    H   56  S      Ryd( 2S)     0.00070       0.40855
 
   485    H   57  S      Val( 1S)     0.82159       0.07920
   486    H   57  S      Ryd( 2S)     0.00345       0.51942
 
   487    H   58  S      Val( 1S)     0.83047       0.06472
   488    H   58  S      Ryd( 2S)     0.00218       0.45309
 
   489    C   59  S      Cor( 1S)     1.99929     -10.24484
   490    C   59  S      Val( 2S)     1.07585      -0.25979
   491    C   59  S      Ryd( 3S)     0.00146       0.90642
   492    C   59  px     Val( 2p)     1.16201      -0.10240
   493    C   59  px     Ryd( 3p)     0.00135       0.67585
   494    C   59  py     Val( 2p)     0.77924      -0.04433
   495    C   59  py     Ryd( 3p)     0.00322       0.64983
   496    C   59  pz     Val( 2p)     1.19066      -0.10611
   497    C   59  pz     Ryd( 3p)     0.00290       0.70107
   498    C   59  dxy    Ryd( 3d)     0.00142       1.96352
   499    C   59  dxz    Ryd( 3d)     0.00059       2.03298
   500    C   59  dyz    Ryd( 3d)     0.00160       2.15535
   501    C   59  dx2y2  Ryd( 3d)     0.00184       2.21450
   502    C   59  dz2    Ryd( 3d)     0.00092       2.07592
 
   503    H   60  S      Val( 1S)     0.79510       0.08285
   504    H   60  S      Ryd( 2S)     0.00068       0.40581
 
   505    H   61  S      Val( 1S)     0.81432       0.07031
   506    H   61  S      Ryd( 2S)     0.00281       0.47730
 
   507    H   62  S      Val( 1S)     0.81801       0.06584
   508    H   62  S      Ryd( 2S)     0.00191       0.49781
 
   509    C   63  S      Cor( 1S)     1.99932     -10.23036
   510    C   63  S      Val( 2S)     1.06817      -0.24099
   511    C   63  S      Ryd( 3S)     0.00180       0.88564
   512    C   63  px     Val( 2p)     1.14559      -0.08786
   513    C   63  px     Ryd( 3p)     0.00254       0.75537
   514    C   63  py     Val( 2p)     0.90852      -0.04357
   515    C   63  py     Ryd( 3p)     0.00357       0.59446
   516    C   63  pz     Val( 2p)     1.08362      -0.07498
   517    C   63  pz     Ryd( 3p)     0.00141       0.64248
   518    C   63  dxy    Ryd( 3d)     0.00108       2.00190
   519    C   63  dxz    Ryd( 3d)     0.00089       2.04965
   520    C   63  dyz    Ryd( 3d)     0.00186       2.19176
   521    C   63  dx2y2  Ryd( 3d)     0.00169       2.21266
   522    C   63  dz2    Ryd( 3d)     0.00128       2.01313
 
   523    H   64  S      Val( 1S)     0.80263       0.09148
   524    H   64  S      Ryd( 2S)     0.00073       0.40650
 
   525    H   65  S      Val( 1S)     0.83110       0.06806
   526    H   65  S      Ryd( 2S)     0.00219       0.47671
 
   527    H   66  S      Val( 1S)     0.82919       0.06807
   528    H   66  S      Ryd( 2S)     0.00220       0.45571
 
   529    C   67  S      Cor( 1S)     1.99932     -10.23912
   530    C   67  S      Val( 2S)     1.07062      -0.24999
   531    C   67  S      Ryd( 3S)     0.00172       0.90116
   532    C   67  px     Val( 2p)     1.19699      -0.10132
   533    C   67  px     Ryd( 3p)     0.00143       0.70529
   534    C   67  py     Val( 2p)     0.84553      -0.04535
   535    C   67  py     Ryd( 3p)     0.00289       0.67985
   536    C   67  pz     Val( 2p)     1.09180      -0.08407
   537    C   67  pz     Ryd( 3p)     0.00307       0.64088
   538    C   67  dxy    Ryd( 3d)     0.00163       2.05938
   539    C   67  dxz    Ryd( 3d)     0.00093       2.08975
   540    C   67  dyz    Ryd( 3d)     0.00174       2.16168
   541    C   67  dx2y2  Ryd( 3d)     0.00138       2.09546
   542    C   67  dz2    Ryd( 3d)     0.00107       2.06087
 
   543    H   68  S      Val( 1S)     0.82609       0.06176
   544    H   68  S      Ryd( 2S)     0.00197       0.47090
 
   545    H   69  S      Val( 1S)     0.82362       0.06767
   546    H   69  S      Ryd( 2S)     0.00193       0.46424
 
   547    H   70  S      Val( 1S)     0.79856       0.08664
   548    H   70  S      Ryd( 2S)     0.00069       0.40703
 
   549    C   71  S      Cor( 1S)     1.99928     -10.15551
   550    C   71  S      Val( 2S)     1.08741      -0.23297
   551    C   71  S      Ryd( 3S)     0.00044       0.96263
   552    C   71  px     Val( 2p)     1.15966      -0.07228
   553    C   71  px     Ryd( 3p)     0.00130       0.64922
   554    C   71  py     Val( 2p)     1.20939      -0.07921
   555    C   71  py     Ryd( 3p)     0.00160       0.68819
   556    C   71  pz     Val( 2p)     1.16220      -0.07508
   557    C   71  pz     Ryd( 3p)     0.00182       0.69409
   558    C   71  dxy    Ryd( 3d)     0.00074       2.16689
   559    C   71  dxz    Ryd( 3d)     0.00055       2.19057
   560    C   71  dyz    Ryd( 3d)     0.00023       2.00844
   561    C   71  dx2y2  Ryd( 3d)     0.00056       2.09063
   562    C   71  dz2    Ryd( 3d)     0.00077       2.17897
 
   563    H   72  S      Val( 1S)     0.78194       0.11134
   564    H   72  S      Ryd( 2S)     0.00200       0.49380
 
   565    H   73  S      Val( 1S)     0.78793       0.09934
   566    H   73  S      Ryd( 2S)     0.00128       0.44558
 
   567    H   74  S      Val( 1S)     0.78275       0.11271
   568    H   74  S      Ryd( 2S)     0.00241       0.50073

 WARNING:  1 low occupancy (<1.9990e) core orbital  found on  C   17
           1 low occupancy (<1.9990e) core orbital  found on  C   21
           1 low occupancy (<1.9990e) core orbital  found on  C   27
           1 low occupancy (<1.9990e) core orbital  found on  C   28
           1 low occupancy (<1.9990e) core orbital  found on  C   31
           1 low occupancy (<1.9990e) core orbital  found on  C   33
           1 low occupancy (<1.9990e) core orbital  found on  C   34
           1 low occupancy (<1.9990e) core orbital  found on  C   42
           1 low occupancy (<1.9990e) core orbital  found on  C   44
           1 low occupancy (<1.9990e) core orbital  found on  C   46
           1 low occupancy (<1.9990e) core orbital  found on  C   51
           1 low occupancy (<1.9990e) core orbital  found on  C   53


 Summary of Natural Population Analysis:                  
                                                          
                                       Natural Population 
                Natural  -----------------------------------------------
    Atom  No    Charge         Core      Valence    Rydberg      Total
 -----------------------------------------------------------------------
      O    1   -0.77711      1.99973     6.76581    0.01157     8.77711
      H    2    0.48458      0.00000     0.51185    0.00358     0.51542
      O    3   -0.77285      1.99978     6.76225    0.01082     8.77285
      H    4    0.47793      0.00000     0.51939    0.00268     0.52207
      O    5   -0.60516      1.99960     6.59336    0.01220     8.60516
      O    6   -0.62757      1.99968     6.61685    0.01104     8.62757
      O    7   -0.79322      1.99976     6.78142    0.01205     8.79322
      H    8    0.48624      0.00000     0.51025    0.00351     0.51376
      O    9   -0.63683      1.99969     6.62677    0.01036     8.63683
      O   10   -0.62010      1.99968     6.60947    0.01095     8.62010
      O   11   -0.61281      1.99967     6.60237    0.01077     8.61281
      O   12   -0.65788      1.99969     6.64794    0.01026     8.65788
      N   13   -0.60188      1.99905     5.58894    0.01389     7.60188
      C   14   -0.47622      1.99905     4.45334    0.02383     6.47622
      H   15    0.26837      0.00000     0.72728    0.00435     0.73163
      H   16    0.23026      0.00000     0.76646    0.00328     0.76974
      C   17   -0.10270      1.99883     4.08327    0.02061     6.10270
      C   18   -0.19846      1.99922     4.17996    0.01928     6.19846
      H   19    0.22187      0.00000     0.77543    0.00270     0.77813
      H   20    0.21091      0.00000     0.78693    0.00215     0.78909
      C   21    0.13830      1.99884     3.83131    0.03155     5.86170
      H   22    0.20391      0.00000     0.79310    0.00299     0.79609
      C   23    0.89551      1.99906     3.04138    0.06404     5.10449
      C   24   -0.45268      1.99910     4.43600    0.01757     6.45268
      H   25    0.22754      0.00000     0.76936    0.00310     0.77246
      H   26    0.23662      0.00000     0.76167    0.00172     0.76338
      C   27    0.49499      1.99870     3.46720    0.03911     5.50501
      C   28    0.27597      1.99868     3.69127    0.03407     5.72403
      C   29   -0.24276      1.99907     4.21956    0.02413     6.24276
      H   30    0.24906      0.00000     0.74794    0.00300     0.75094
      C   31    0.31710      1.99885     3.64875    0.03530     5.68290
      H   32    0.24945      0.00000     0.74760    0.00296     0.75055
      C   33   -0.19804      1.99883     4.18006    0.01915     6.19804
      C   34    0.09975      1.99882     3.86909    0.03234     5.90025
      H   35    0.22395      0.00000     0.77136    0.00469     0.77605
      C   36   -0.41545      1.99916     4.39688    0.01941     6.41545
      H   37    0.22743      0.00000     0.77036    0.00221     0.77257
      H   38    0.23334      0.00000     0.76413    0.00254     0.76666
      C   39   -0.41885      1.99913     4.39946    0.02026     6.41885
      H   40    0.24885      0.00000     0.74720    0.00395     0.75115
      H   41    0.22911      0.00000     0.76873    0.00217     0.77089
      C   42   -0.28505      1.99893     4.26300    0.02312     6.28505
      H   43    0.24692      0.00000     0.75062    0.00246     0.75308
      C   44   -0.26634      1.99899     4.24058    0.02678     6.26634
      H   45    0.27060      0.00000     0.72639    0.00300     0.72940
      C   46    0.14151      1.99891     3.83097    0.02861     5.85849
      H   47    0.19280      0.00000     0.80378    0.00342     0.80720
      C   48   -0.01719      1.99909     3.98903    0.02907     6.01719
      H   49    0.17838      0.00000     0.81971    0.00192     0.82162
      H   50    0.20584      0.00000     0.79240    0.00176     0.79416
      C   51    0.14464      1.99891     3.82752    0.02894     5.85536
      H   52    0.20567      0.00000     0.79112    0.00320     0.79433
      C   53   -0.30490      1.99892     4.28390    0.02208     6.30490
      H   54    0.25209      0.00000     0.74540    0.00250     0.74791
      C   55   -0.22248      1.99931     4.20650    0.01668     6.22248
      H   56    0.19656      0.00000     0.80274    0.00070     0.80344
      H   57    0.17496      0.00000     0.82159    0.00345     0.82504
      H   58    0.16736      0.00000     0.83047    0.00218     0.83264
      C   59   -0.22235      1.99929     4.20777    0.01529     6.22235
      H   60    0.20422      0.00000     0.79510    0.00068     0.79578
      H   61    0.18287      0.00000     0.81432    0.00281     0.81713
      H   62    0.18007      0.00000     0.81801    0.00191     0.81993
      C   63   -0.22136      1.99932     4.20590    0.01614     6.22136
      H   64    0.19664      0.00000     0.80263    0.00073     0.80336
      H   65    0.16671      0.00000     0.83110    0.00219     0.83329
      H   66    0.16861      0.00000     0.82919    0.00220     0.83139
      C   67   -0.22012      1.99932     4.20494    0.01586     6.22012
      H   68    0.17194      0.00000     0.82609    0.00197     0.82806
      H   69    0.17445      0.00000     0.82362    0.00193     0.82555
      H   70    0.20075      0.00000     0.79856    0.00069     0.79925
      C   71   -0.62596      1.99928     4.61865    0.00803     6.62596
      H   72    0.21606      0.00000     0.78194    0.00200     0.78394
      H   73    0.21079      0.00000     0.78793    0.00128     0.78921
      H   74    0.21484      0.00000     0.78275    0.00241     0.78516
 =======================================================================
   * Total *   -0.00000     69.97195   197.18593    0.84211   268.00000

                                 Natural Population      
 --------------------------------------------------------
   Core                      69.97195 ( 99.9599% of  70)
   Valence                  197.18593 ( 99.5889% of 198)
   Natural Minimal Basis    267.15789 ( 99.6858% of 268)
   Natural Rydberg Basis      0.84211 (  0.3142% of 268)
 --------------------------------------------------------

    Atom  No          Natural Electron Configuration
 ----------------------------------------------------------------------------
      O    1      [core]2S( 1.64)2p( 5.12)3p( 0.01)
      H    2            1S( 0.51)
      O    3      [core]2S( 1.66)2p( 5.10)3p( 0.01)
      H    4            1S( 0.52)
      O    5      [core]2S( 1.59)2p( 5.00)3p( 0.01)
      O    6      [core]2S( 1.58)2p( 5.04)3p( 0.01)
      O    7      [core]2S( 1.65)2p( 5.13)3p( 0.01)
      H    8            1S( 0.51)
      O    9      [core]2S( 1.58)2p( 5.04)3p( 0.01)
      O   10      [core]2S( 1.59)2p( 5.02)3p( 0.01)
      O   11      [core]2S( 1.57)2p( 5.03)3p( 0.01)
      O   12      [core]2S( 1.68)2p( 4.97)3d( 0.01)
      N   13      [core]2S( 1.15)2p( 4.44)3p( 0.01)
      C   14      [core]2S( 0.99)2p( 3.47)3p( 0.02)
      H   15            1S( 0.73)
      H   16            1S( 0.77)
      C   17      [core]2S( 0.84)2p( 3.24)3p( 0.02)
      C   18      [core]2S( 0.98)2p( 3.20)3p( 0.01)3d( 0.01)
      H   19            1S( 0.78)
      H   20            1S( 0.79)
      C   21      [core]2S( 0.88)2p( 2.95)3p( 0.02)3d( 0.01)
      H   22            1S( 0.79)
      C   23      [core]2S( 0.73)2p( 2.31)3S( 0.01)3p( 0.04)3d( 0.02)
      C   24      [core]2S( 0.99)2p( 3.44)3p( 0.01)
      H   25            1S( 0.77)
      H   26            1S( 0.76)
      C   27      [core]2S( 0.79)2p( 2.68)3p( 0.03)3d( 0.01)
      C   28      [core]2S( 0.83)2p( 2.87)3p( 0.02)3d( 0.01)
      C   29      [core]2S( 0.90)2p( 3.32)3p( 0.02)
      H   30            1S( 0.75)
      C   31      [core]2S( 0.86)2p( 2.79)3S( 0.01)3p( 0.02)3d( 0.01)
      H   32            1S( 0.75)
      C   33      [core]2S( 0.88)2p( 3.30)3p( 0.01)
      C   34      [core]2S( 0.89)2p( 2.97)3p( 0.02)3d( 0.01)
      H   35            1S( 0.77)
      C   36      [core]2S( 0.98)2p( 3.41)3p( 0.01)
      H   37            1S( 0.77)
      H   38            1S( 0.76)
      C   39      [core]2S( 0.98)2p( 3.42)3p( 0.02)
      H   40            1S( 0.75)
      H   41            1S( 0.77)
      C   42      [core]2S( 0.93)2p( 3.33)3p( 0.02)
      H   43            1S( 0.75)
      C   44      [core]2S( 0.90)2p( 3.34)3p( 0.02)
      H   45            1S( 0.73)
      C   46      [core]2S( 0.89)2p( 2.94)3p( 0.02)3d( 0.01)
      H   47            1S( 0.80)
      C   48      [core]2S( 0.96)2p( 3.03)3p( 0.02)3d( 0.01)
      H   49            1S( 0.82)
      H   50            1S( 0.79)
      C   51      [core]2S( 0.88)2p( 2.94)3p( 0.02)3d( 0.01)
      H   52            1S( 0.79)
      C   53      [core]2S( 0.92)2p( 3.37)3p( 0.02)
      H   54            1S( 0.75)
      C   55      [core]2S( 1.07)2p( 3.14)3p( 0.01)3d( 0.01)
      H   56            1S( 0.80)
      H   57            1S( 0.82)
      H   58            1S( 0.83)
      C   59      [core]2S( 1.08)2p( 3.13)3p( 0.01)3d( 0.01)
      H   60            1S( 0.80)
      H   61            1S( 0.81)
      H   62            1S( 0.82)
      C   63      [core]2S( 1.07)2p( 3.14)3p( 0.01)3d( 0.01)
      H   64            1S( 0.80)
      H   65            1S( 0.83)
      H   66            1S( 0.83)
      C   67      [core]2S( 1.07)2p( 3.13)3p( 0.01)3d( 0.01)
      H   68            1S( 0.83)
      H   69            1S( 0.82)
      H   70            1S( 0.80)
      C   71      [core]2S( 1.09)2p( 3.53)
      H   72            1S( 0.78)
      H   73            1S( 0.79)
      H   74            1S( 0.78)


 NATURAL BOND ORBITAL ANALYSIS:

                       Occupancies       Lewis Structure    Low   High
           Occ.    -------------------  -----------------   occ   occ
  Cycle   Thresh.   Lewis   Non-Lewis     CR  BD  3C  LP    (L)   (NL)   Dev
 =============================================================================
   1(1)    1.90   264.72354   3.27646     35  81   0  18     4      3    0.15
   2(2)    1.90   263.84908   4.15092     35  82   0  17     3      3    1.07
   3(3)    1.90   264.61596   3.38404     35  80   0  19     3      2    0.68
   4(4)    1.90   264.72354   3.27646     35  81   0  18     4      3    0.15
   5(1)    1.80   264.96678   3.03322     35  80   0  19     1      2    0.15
   6(2)    1.80   264.43781   3.56219     35  81   0  18     1      2    0.68
   7(3)    1.80   264.96678   3.03322     35  80   0  19     1      2    0.15
   8(1)    1.70   264.96820   3.03180     35  80   0  19     0      2    0.15
   9(2)    1.70   264.96820   3.03180     35  80   0  19     0      2    0.15
  10(1)    1.60   264.96820   3.03180     35  80   0  19     0      2    0.15
  11(2)    1.60   264.96820   3.03180     35  80   0  19     0      2    0.15
  12(1)    1.50   264.00262   3.99738     35  78   0  21     0      4    0.72
  13(2)    1.50   264.00262   3.99738     35  78   0  21     0      4    0.72
  14(1)    1.70   264.96820   3.03180     35  80   0  19     0      2    0.15
 -----------------------------------------------------------------------------

 Structure accepted: RESONANCE keyword permits strongly delocalized structure

 WARNING:  1 low occupancy (<1.9990e) core orbital  found on  C   17
           1 low occupancy (<1.9990e) core orbital  found on  C   21
           1 low occupancy (<1.9990e) core orbital  found on  C   27
           1 low occupancy (<1.9990e) core orbital  found on  C   28
           1 low occupancy (<1.9990e) core orbital  found on  C   31
           1 low occupancy (<1.9990e) core orbital  found on  C   33
           1 low occupancy (<1.9990e) core orbital  found on  C   34
           1 low occupancy (<1.9990e) core orbital  found on  C   42
           1 low occupancy (<1.9990e) core orbital  found on  C   44
           1 low occupancy (<1.9990e) core orbital  found on  C   46
           1 low occupancy (<1.9990e) core orbital  found on  C   51
           1 low occupancy (<1.9990e) core orbital  found on  C   53

 --------------------------------------------------------
   Core                     69.97199 ( 99.960% of  70)
   Valence Lewis           194.99621 ( 98.483% of 198)
  ==================       ============================
   Total Lewis             264.96820 ( 98.869% of 268)
  -----------------------------------------------------
   Valence non-Lewis         2.40665 (  0.898% of 268)
   Rydberg non-Lewis         0.62515 (  0.233% of 268)
  ==================       ============================
   Total non-Lewis           3.03180 (  1.131% of 268)
 --------------------------------------------------------


       (Occupancy)   Bond orbital/ Coefficients/ Hybrids
 ---------------------------------------------------------------------------------
     1. (1.98532) BD ( 1) O   1 - H   2  
                ( 75.24%)   0.8674* O   1 s( 22.02%)p 3.54( 77.88%)d 0.00(  0.10%)
                                           -0.0002 -0.4691 -0.0116  0.5651  0.0129
                                            0.5921  0.0335  0.3279 -0.0106 -0.0156
                                           -0.0212 -0.0154 -0.0072 -0.0013
                ( 24.76%)   0.4976* H   2 s(100.00%)
                                           -0.9999  0.0149
     2. (1.99010) BD ( 1) O   1 - C  27  
                ( 67.78%)   0.8233* O   1 s( 35.69%)p 1.80( 64.24%)d 0.00(  0.07%)
                                           -0.0001  0.5974 -0.0038  0.0714  0.0053
                                            0.6562  0.0022 -0.4545  0.0061 -0.0004
                                            0.0047 -0.0223 -0.0121  0.0063
                ( 32.22%)   0.5677* C  27 s( 19.74%)p 4.05( 79.98%)d 0.01(  0.28%)
                                           -0.0002  0.4434  0.0281 -0.0484  0.0141
                                           -0.7146 -0.0157  0.5341  0.0321  0.0039
                                           -0.0043 -0.0433 -0.0298  0.0013
     3. (1.98886) BD ( 1) O   3 - H   4  
                ( 74.88%)   0.8653* O   3 s( 22.23%)p 3.49( 77.67%)d 0.00(  0.10%)
                                            0.0001  0.4714  0.0117  0.1714  0.0284
                                            0.1736  0.0067  0.8460  0.0244 -0.0013
                                           -0.0068  0.0095 -0.0010  0.0296
                ( 25.12%)   0.5012* H   4 s(100.00%)
                                            0.9999 -0.0128
     4. (1.99585) BD ( 1) O   3 - C  48  
                ( 67.04%)   0.8188* O   3 s( 33.42%)p 1.99( 66.51%)d 0.00(  0.07%)
                                            0.0000 -0.5781 -0.0010  0.7960  0.0014
                                            0.1120  0.0063  0.1370  0.0116 -0.0037
                                            0.0040 -0.0007 -0.0241  0.0109
                ( 32.96%)   0.5741* C  48 s( 21.43%)p 3.65( 78.29%)d 0.01(  0.27%)
                                           -0.0000 -0.4611 -0.0412 -0.8628 -0.0521
                                           -0.1118  0.0149 -0.1515  0.0101 -0.0121
                                           -0.0161 -0.0026 -0.0424  0.0230
     5. (1.99335) BD ( 1) O   5 - C  23  
                ( 69.71%)   0.8349* O   5 s( 37.88%)p 1.64( 62.05%)d 0.00(  0.07%)
                                            0.0000  0.6154  0.0099  0.5867  0.0109
                                           -0.3482 -0.0030 -0.3936  0.0036 -0.0118
                                           -0.0180  0.0132  0.0038  0.0026
                ( 30.29%)   0.5504* C  23 s( 27.40%)p 2.64( 72.28%)d 0.01(  0.32%)
                                           -0.0002  0.5228 -0.0261 -0.6326 -0.0091
                                            0.3427  0.0173  0.4492  0.0536 -0.0308
                                           -0.0369  0.0189  0.0209 -0.0120
     6. (1.98372) BD ( 1) O   5 - C  31  
                ( 71.64%)   0.8464* O   5 s( 32.11%)p 2.11( 67.84%)d 0.00(  0.05%)
                                           -0.0002 -0.5667  0.0039  0.7567 -0.0032
                                           -0.0817 -0.0022  0.3146 -0.0135 -0.0003
                                           -0.0180 -0.0021 -0.0111 -0.0029
                ( 28.36%)   0.5325* C  31 s( 16.74%)p 4.96( 82.97%)d 0.02(  0.30%)
                                            0.0002 -0.4089 -0.0137 -0.8463 -0.0206
                                            0.1787 -0.0171 -0.2809 -0.0443  0.0147
                                           -0.0252  0.0041 -0.0413  0.0198
     7. (1.98862) BD ( 1) O   6 - C  51  
                ( 68.29%)   0.8264* O   6 s( 33.30%)p 2.00( 66.63%)d 0.00(  0.07%)
                                            0.0000  0.5771 -0.0005  0.3834  0.0031
                                           -0.6070 -0.0049 -0.3883  0.0007 -0.0131
                                           -0.0155  0.0155 -0.0026  0.0042
                ( 31.71%)   0.5631* C  51 s( 19.58%)p 4.09( 80.14%)d 0.01(  0.29%)
                                           -0.0000  0.4412  0.0331 -0.4180 -0.0173
                                            0.6756  0.0175  0.4110  0.0266 -0.0333
                                           -0.0199  0.0317 -0.0161 -0.0095
     8. (1.99189) BD ( 1) O   6 - C  67  
                ( 68.75%)   0.8292* O   6 s( 30.11%)p 2.32( 69.82%)d 0.00(  0.07%)
                                            0.0001  0.5487  0.0098 -0.0490 -0.0109
                                            0.7381  0.0162 -0.3879  0.0111  0.0028
                                           -0.0031 -0.0224 -0.0122  0.0047
                ( 31.25%)   0.5590* C  67 s( 22.18%)p 3.49( 77.51%)d 0.01(  0.30%)
                                            0.0002  0.4703  0.0250  0.0632 -0.0133
                                           -0.7710 -0.0274  0.4161  0.0511 -0.0061
                                            0.0027 -0.0398 -0.0365 -0.0088
     9. (1.98841) BD ( 1) O   7 - H   8  
                ( 75.52%)   0.8690* O   7 s( 22.93%)p 3.36( 76.97%)d 0.00(  0.10%)
                                            0.0002  0.4788  0.0108  0.6480  0.0087
                                           -0.2479 -0.0300 -0.5356 -0.0216 -0.0012
                                           -0.0236 -0.0006  0.0202 -0.0031
                ( 24.48%)   0.4948* H   8 s(100.00%)
                                            0.9999 -0.0137
    10. (1.98754) BD ( 1) O   7 - C  28  
                ( 68.13%)   0.8254* O   7 s( 34.59%)p 1.89( 65.34%)d 0.00(  0.07%)
                                           -0.0001  0.5881 -0.0039  0.1054 -0.0066
                                            0.7388 -0.0006  0.3106  0.0013  0.0147
                                            0.0021  0.0118 -0.0144 -0.0104
                ( 31.87%)   0.5646* C  28 s( 17.78%)p 4.61( 81.94%)d 0.02(  0.28%)
                                           -0.0002  0.4211  0.0226 -0.1224 -0.0264
                                           -0.8167 -0.0290 -0.3683 -0.0172  0.0103
                                            0.0056  0.0321 -0.0378 -0.0147
    11. (1.98889) BD ( 1) O   9 - C  34  
                ( 68.49%)   0.8276* O   9 s( 33.44%)p 1.99( 66.49%)d 0.00(  0.06%)
                                            0.0000  0.5783 -0.0010  0.0865 -0.0008
                                            0.5704  0.0053  0.5762  0.0006  0.0028
                                            0.0071  0.0189 -0.0056  0.0139
                ( 31.51%)   0.5614* C  34 s( 19.52%)p 4.11( 80.21%)d 0.01(  0.27%)
                                           -0.0001  0.4400  0.0401 -0.1144  0.0015
                                           -0.6391 -0.0156 -0.6153 -0.0422  0.0067
                                            0.0073  0.0447 -0.0223  0.0098
    12. (1.99253) BD ( 1) O   9 - C  59  
                ( 69.42%)   0.8332* O   9 s( 30.02%)p 2.33( 69.91%)d 0.00(  0.06%)
                                           -0.0001 -0.5479 -0.0088 -0.2378 -0.0003
                                            0.7793  0.0139 -0.1866  0.0153  0.0112
                                           -0.0073  0.0171  0.0123  0.0042
                ( 30.58%)   0.5530* C  59 s( 21.27%)p 3.69( 78.43%)d 0.01(  0.31%)
                                           -0.0001 -0.4606 -0.0236  0.2594  0.0192
                                           -0.8249 -0.0343  0.1824  0.0421  0.0265
                                           -0.0061  0.0186  0.0374  0.0241
    13. (1.98759) BD ( 1) O  10 - C  46  
                ( 68.38%)   0.8269* O  10 s( 32.68%)p 2.06( 67.25%)d 0.00(  0.07%)
                                            0.0000  0.5717 -0.0004  0.7934  0.0040
                                            0.0393 -0.0049 -0.2035 -0.0029  0.0126
                                           -0.0061 -0.0006  0.0179 -0.0130
                ( 31.62%)   0.5624* C  46 s( 19.84%)p 4.03( 79.88%)d 0.01(  0.29%)
                                            0.0000  0.4440  0.0350 -0.8686 -0.0295
                                           -0.0221 -0.0230  0.2058  0.0055  0.0036
                                           -0.0216 -0.0001  0.0437 -0.0217
    14. (1.99266) BD ( 1) O  10 - C  63  
                ( 68.20%)   0.8258* O  10 s( 29.69%)p 2.37( 70.24%)d 0.00(  0.07%)
                                            0.0001  0.5448  0.0093 -0.3232 -0.0214
                                            0.6635 -0.0018  0.3966  0.0062 -0.0046
                                           -0.0025  0.0184 -0.0180 -0.0059
                ( 31.80%)   0.5640* C  63 s( 22.53%)p 3.43( 77.17%)d 0.01(  0.30%)
                                            0.0002  0.4740  0.0256  0.3302 -0.0156
                                           -0.6918 -0.0546 -0.4248 -0.0202 -0.0277
                                           -0.0174  0.0364 -0.0226 -0.0083
    15. (1.99068) BD ( 1) O  11 - C  21  
                ( 68.00%)   0.8246* O  11 s( 34.20%)p 1.92( 65.73%)d 0.00(  0.07%)
                                            0.0000  0.5848 -0.0002  0.6141  0.0002
                                            0.5045  0.0063  0.1596  0.0042  0.0203
                                           -0.0015  0.0005  0.0113 -0.0124
                ( 32.00%)   0.5656* C  21 s( 21.01%)p 3.75( 78.71%)d 0.01(  0.28%)
                                            0.0000  0.4559  0.0476 -0.6583 -0.0427
                                           -0.5720 -0.0031 -0.1574  0.0002  0.0445
                                            0.0123  0.0095  0.0066 -0.0234
    16. (1.99192) BD ( 1) O  11 - C  55  
                ( 68.55%)   0.8280* O  11 s( 29.41%)p 2.40( 70.52%)d 0.00(  0.07%)
                                           -0.0001 -0.5422 -0.0069 -0.0528  0.0170
                                            0.4733  0.0148  0.6913  0.0035  0.0059
                                            0.0130 -0.0165  0.0012 -0.0154
                ( 31.45%)   0.5608* C  55 s( 22.10%)p 3.51( 77.59%)d 0.01(  0.30%)
                                           -0.0001 -0.4695 -0.0246  0.0591  0.0388
                                           -0.4865 -0.0113 -0.7295 -0.0451  0.0032
                                            0.0058 -0.0441  0.0141 -0.0290
    17. (1.99418) BD ( 1) O  12 - C  23  
                ( 67.63%)   0.8223* O  12 s( 40.95%)p 1.44( 58.96%)d 0.00(  0.09%)
                                            0.0000 -0.6397 -0.0170  0.6989  0.0189
                                            0.1335 -0.0034  0.2880  0.0071  0.0008
                                           -0.0207 -0.0002 -0.0203  0.0059
                ( 32.37%)   0.5690* C  23 s( 27.90%)p 2.58( 71.84%)d 0.01(  0.27%)
                                            0.0002 -0.5249  0.0583 -0.5034 -0.0372
                                            0.4932 -0.0061 -0.4668 -0.0480  0.0307
                                           -0.0335  0.0219 -0.0110  0.0018
    18. (1.99122) BD ( 2) O  12 - C  23  
                ( 70.42%)   0.8392* O  12 s(  5.15%)p18.40( 94.72%)d 0.03(  0.13%)
                                           -0.0000  0.2268  0.0065  0.1427 -0.0032
                                            0.9238  0.0097 -0.2706 -0.0044 -0.0261
                                            0.0045 -0.0211 -0.0132  0.0038
                ( 29.58%)   0.5438* C  23 s(  3.42%)p28.15( 96.13%)d 0.13(  0.46%)
                                           -0.0001  0.1831 -0.0252  0.5802 -0.0023
                                            0.7892 -0.0338 -0.0010  0.0249  0.0374
                                            0.0157  0.0293  0.0443 -0.0100
    19. (1.97989) BD ( 1) N  13 - C  18  
                ( 63.95%)   0.7997* N  13 s( 32.04%)p 2.12( 67.93%)d 0.00(  0.03%)
                                            0.0001  0.5661  0.0016 -0.2291  0.0087
                                           -0.0311 -0.0021  0.7910 -0.0025  0.0030
                                           -0.0034 -0.0012 -0.0020  0.0157
                ( 36.05%)   0.6004* C  18 s( 22.82%)p 3.38( 77.04%)d 0.01(  0.14%)
                                            0.0001  0.4776  0.0090  0.2417 -0.0099
                                            0.0064  0.0067 -0.8431 -0.0310  0.0007
                                           -0.0160 -0.0011  0.0018  0.0338
    20. (1.97342) BD ( 1) N  13 - C  27  
                ( 62.67%)   0.7916* N  13 s( 33.14%)p 2.02( 66.82%)d 0.00(  0.03%)
                                           -0.0001 -0.5757  0.0044  0.1161 -0.0045
                                            0.6574 -0.0036  0.4716  0.0104 -0.0021
                                            0.0026 -0.0143  0.0114 -0.0011
                ( 37.33%)   0.6110* C  27 s( 23.30%)p 3.29( 76.56%)d 0.01(  0.14%)
                                            0.0002 -0.4824 -0.0156 -0.0978  0.0068
                                           -0.6891 -0.0049 -0.5296 -0.0267 -0.0071
                                           -0.0058 -0.0305  0.0195 -0.0015
    21. (1.97807) BD ( 1) N  13 - C  31  
                ( 62.33%)   0.7895* N  13 s( 33.64%)p 1.97( 66.32%)d 0.00(  0.04%)
                                            0.0001  0.5799  0.0073  0.4911 -0.0032
                                            0.5998 -0.0143 -0.2492 -0.0078  0.0168
                                           -0.0078 -0.0039  0.0001 -0.0052
                ( 37.67%)   0.6138* C  31 s( 26.17%)p 2.82( 73.70%)d 0.01(  0.14%)
                                           -0.0000  0.5110  0.0227 -0.4759 -0.0312
                                           -0.6596 -0.0142  0.2715  0.0232  0.0279
                                           -0.0108 -0.0132 -0.0104 -0.0135
    22. (1.96476) BD ( 1) C  14 - H  15  
                ( 63.46%)   0.7966* C  14 s( 21.21%)p 3.71( 78.74%)d 0.00(  0.05%)
                                            0.0002 -0.4605  0.0036  0.6613 -0.0013
                                            0.4359  0.0127  0.3992 -0.0245 -0.0125
                                           -0.0151 -0.0087 -0.0064  0.0017
                ( 36.54%)   0.6045* H  15 s(100.00%)
                                           -1.0000  0.0052
    23. (1.97812) BD ( 1) C  14 - H  16  
                ( 61.72%)   0.7856* C  14 s( 23.01%)p 3.34( 76.94%)d 0.00(  0.05%)
                                            0.0002 -0.4797 -0.0021 -0.1036  0.0246
                                            0.3719  0.0080 -0.7871  0.0104  0.0012
                                           -0.0050  0.0152  0.0031 -0.0159
                ( 38.28%)   0.6187* H  16 s(100.00%)
                                           -1.0000  0.0031
    24. (1.96538) BD ( 1) C  14 - C  28  
                ( 48.81%)   0.6987* C  14 s( 27.73%)p 2.60( 72.23%)d 0.00(  0.04%)
                                            0.0004  0.5266 -0.0007  0.7079 -0.0004
                                           -0.0962 -0.0267 -0.4596  0.0015 -0.0024
                                           -0.0157  0.0018  0.0113 -0.0001
                ( 51.19%)   0.7154* C  28 s( 27.26%)p 2.67( 72.69%)d 0.00(  0.05%)
                                           -0.0001  0.5221  0.0026 -0.6769 -0.0014
                                            0.1479 -0.0312  0.4957 -0.0120 -0.0042
                                           -0.0172  0.0019  0.0119 -0.0001
    25. (1.97451) BD ( 1) C  14 - C  46  
                ( 50.31%)   0.7093* C  14 s( 27.91%)p 2.58( 72.05%)d 0.00(  0.04%)
                                            0.0002  0.5282  0.0067 -0.2227 -0.0188
                                            0.8132  0.0038  0.0916  0.0298 -0.0088
                                           -0.0002  0.0024 -0.0147 -0.0093
                ( 49.69%)   0.7049* C  46 s( 27.94%)p 2.58( 72.01%)d 0.00(  0.05%)
                                           -0.0001  0.5285  0.0117  0.2710 -0.0262
                                           -0.7984 -0.0008 -0.0867  0.0331 -0.0101
                                           -0.0003  0.0044 -0.0153 -0.0101
    26. (1.95646) BD ( 1) C  17 - C  29  
                ( 51.51%)   0.7177* C  17 s( 26.34%)p 2.79( 73.62%)d 0.00(  0.04%)
                                            0.0001  0.5132  0.0070 -0.8038  0.0092
                                           -0.0054  0.0089 -0.2996 -0.0110  0.0004
                                            0.0101 -0.0003  0.0151 -0.0067
                ( 48.49%)   0.6964* C  29 s( 28.47%)p 2.51( 71.49%)d 0.00(  0.04%)
                                            0.0005  0.5335  0.0089  0.7542 -0.0074
                                           -0.0579 -0.0012  0.3776 -0.0109 -0.0010
                                            0.0117 -0.0017  0.0146 -0.0045
    27. (1.96081) BD ( 1) C  17 - C  31  
                ( 50.71%)   0.7121* C  17 s( 23.49%)p 3.25( 76.45%)d 0.00(  0.05%)
                                            0.0000  0.4847 -0.0001 -0.0154 -0.0020
                                           -0.0566  0.0202  0.8721  0.0137 -0.0009
                                            0.0023 -0.0056 -0.0011  0.0222
                ( 49.29%)   0.7021* C  31 s( 31.48%)p 2.18( 68.48%)d 0.00(  0.05%)
                                            0.0002  0.5605 -0.0246  0.0190 -0.0149
                                            0.0819  0.0249 -0.8223  0.0250  0.0009
                                           -0.0011 -0.0003 -0.0016  0.0211
    28. (1.95301) BD ( 1) C  17 - C  44  
                ( 50.59%)   0.7112* C  17 s( 24.61%)p 3.06( 75.35%)d 0.00(  0.04%)
                                            0.0001  0.4960 -0.0083  0.4375 -0.0083
                                           -0.6812  0.0097 -0.3117 -0.0248 -0.0155
                                           -0.0051  0.0076 -0.0074 -0.0082
                ( 49.41%)   0.7030* C  44 s( 26.41%)p 2.78( 73.55%)d 0.00(  0.04%)
                                            0.0002  0.5138 -0.0099 -0.4392 -0.0029
                                            0.6931  0.0024  0.2476 -0.0309 -0.0134
                                           -0.0062  0.0100 -0.0073 -0.0059
    29. (1.95739) BD ( 1) C  17 - C  51  
                ( 52.21%)   0.7226* C  17 s( 25.51%)p 2.92( 74.45%)d 0.00(  0.04%)
                                            0.0003  0.5051  0.0048  0.4016 -0.0123
                                            0.7293 -0.0022 -0.2260 -0.0088  0.0145
                                           -0.0035 -0.0071 -0.0091 -0.0086
                ( 47.79%)   0.6913* C  51 s( 28.40%)p 2.52( 71.56%)d 0.00(  0.04%)
                                            0.0002  0.5329  0.0013 -0.3374 -0.0026
                                           -0.7246  0.0229  0.2760 -0.0061  0.0131
                                           -0.0052 -0.0098 -0.0098 -0.0055
    30. (1.98071) BD ( 1) C  18 - H  19  
                ( 61.33%)   0.7832* C  18 s( 24.01%)p 3.16( 75.93%)d 0.00(  0.06%)
                                            0.0001 -0.4900  0.0048  0.7225 -0.0058
                                            0.4821 -0.0193 -0.0659 -0.0107 -0.0187
                                            0.0021  0.0001 -0.0075  0.0136
                ( 38.67%)   0.6218* H  19 s(100.00%)
                                           -1.0000  0.0029
    31. (1.98078) BD ( 1) C  18 - H  20  
                ( 60.81%)   0.7798* C  18 s( 22.93%)p 3.36( 77.00%)d 0.00(  0.06%)
                                           -0.0002  0.4788 -0.0085 -0.2061 -0.0151
                                            0.8244 -0.0184  0.2176  0.0050 -0.0083
                                           -0.0030  0.0090 -0.0179 -0.0127
                ( 39.19%)   0.6261* H  20 s(100.00%)
                                            1.0000 -0.0033
    32. (1.99046) BD ( 1) C  18 - C  71  
                ( 50.74%)   0.7123* C  18 s( 30.25%)p 2.30( 69.72%)d 0.00(  0.04%)
                                            0.0002  0.5499  0.0110  0.6131 -0.0049
                                           -0.2938 -0.0023  0.4841  0.0236 -0.0078
                                            0.0150 -0.0070  0.0068 -0.0002
                ( 49.26%)   0.7019* C  71 s( 28.99%)p 2.45( 70.97%)d 0.00(  0.04%)
                                            0.0003  0.5384  0.0091 -0.5832 -0.0085
                                            0.2989  0.0034 -0.5293  0.0011 -0.0083
                                            0.0144 -0.0075  0.0059  0.0016
    33. (1.97792) BD ( 1) C  21 - H  22  
                ( 60.95%)   0.7807* C  21 s( 23.46%)p 3.26( 76.47%)d 0.00(  0.07%)
                                            0.0002 -0.4843  0.0068 -0.0727  0.0243
                                           -0.4992  0.0089  0.7138 -0.0090 -0.0024
                                            0.0054  0.0211  0.0082 -0.0118
                ( 39.05%)   0.6249* H  22 s(100.00%)
                                           -1.0000  0.0076
    34. (1.96612) BD ( 1) C  21 - C  42  
                ( 49.99%)   0.7071* C  21 s( 27.49%)p 2.64( 72.46%)d 0.00(  0.04%)
                                           -0.0000  0.5244 -0.0005 -0.2100 -0.0471
                                            0.4781  0.0035  0.6696 -0.0360 -0.0041
                                           -0.0053  0.0153 -0.0047  0.0119
                ( 50.01%)   0.7072* C  42 s( 25.39%)p 2.94( 74.57%)d 0.00(  0.04%)
                                            0.0002  0.5038 -0.0050  0.0510 -0.0421
                                           -0.5062  0.0206 -0.6958 -0.0224 -0.0031
                                           -0.0047  0.0170 -0.0059  0.0097
    35. (1.96625) BD ( 1) C  21 - C  53  
                ( 48.05%)   0.6932* C  21 s( 27.88%)p 2.58( 72.07%)d 0.00(  0.05%)
                                            0.0002  0.5278 -0.0168  0.7153  0.0068
                                           -0.4389 -0.0097  0.1234 -0.0329 -0.0144
                                            0.0072 -0.0031  0.0109 -0.0081
                ( 51.95%)   0.7207* C  53 s( 24.76%)p 3.04( 75.20%)d 0.00(  0.04%)
                                            0.0001  0.4976 -0.0031 -0.7877  0.0128
                                            0.2747 -0.0203 -0.2319 -0.0408 -0.0122
                                            0.0073 -0.0035  0.0111 -0.0097
    36. (1.96941) BD ( 1) C  23 - C  33  
                ( 47.54%)   0.6895* C  23 s( 41.24%)p 1.42( 58.72%)d 0.00(  0.05%)
                                           -0.0003 -0.6405 -0.0461  0.0642 -0.0191
                                            0.1018  0.0054  0.7562 -0.0201 -0.0026
                                           -0.0059 -0.0029  0.0002 -0.0206
                ( 52.46%)   0.7243* C  33 s( 22.29%)p 3.48( 77.65%)d 0.00(  0.06%)
                                            0.0001 -0.4721  0.0086 -0.0679 -0.0133
                                           -0.0791  0.0048 -0.8748 -0.0071 -0.0009
                                           -0.0015 -0.0049  0.0004 -0.0243
    37. (1.97515) BD ( 1) C  24 - H  25  
                ( 61.60%)   0.7848* C  24 s( 22.29%)p 3.48( 77.66%)d 0.00(  0.05%)
                                           -0.0002  0.4721 -0.0074  0.1974  0.0138
                                            0.1191  0.0262  0.8500 -0.0099  0.0008
                                            0.0077  0.0031 -0.0005  0.0217
                ( 38.40%)   0.6197* H  25 s(100.00%)
                                            1.0000 -0.0044
    38. (1.97458) BD ( 1) C  24 - H  26  
                ( 61.84%)   0.7864* C  24 s( 22.44%)p 3.45( 77.50%)d 0.00(  0.05%)
                                           -0.0001  0.4737  0.0065  0.2899  0.0081
                                            0.7113 -0.0079 -0.4295  0.0200  0.0101
                                           -0.0065 -0.0164 -0.0108 -0.0013
                ( 38.16%)   0.6177* H  26 s(100.00%)
                                            1.0000 -0.0021
    39. (1.97617) BD ( 1) C  24 - C  39  
                ( 49.88%)   0.7062* C  24 s( 27.76%)p 2.60( 72.20%)d 0.00(  0.04%)
                                            0.0002  0.5268  0.0016  0.4014  0.0325
                                           -0.6894  0.0160 -0.2902 -0.0130 -0.0109
                                           -0.0050  0.0109 -0.0099 -0.0057
                ( 50.12%)   0.7080* C  39 s( 28.00%)p 2.57( 71.96%)d 0.00(  0.04%)
                                            0.0002  0.5291  0.0045 -0.3684  0.0293
                                            0.7059  0.0238  0.2900 -0.0087 -0.0138
                                           -0.0062  0.0107 -0.0066 -0.0055
    40. (1.97898) BD ( 1) C  24 - C  51  
                ( 49.71%)   0.7050* C  24 s( 27.36%)p 2.65( 72.60%)d 0.00(  0.04%)
                                            0.0003  0.5231  0.0020 -0.8452 -0.0099
                                           -0.0557  0.0298 -0.0870 -0.0025  0.0046
                                            0.0046 -0.0001  0.0162 -0.0098
                ( 50.29%)   0.7092* C  51 s( 29.64%)p 2.37( 70.31%)d 0.00(  0.05%)
                                            0.0001  0.5444  0.0077  0.8237 -0.0013
                                            0.0700  0.0249  0.1380 -0.0038  0.0038
                                            0.0058 -0.0003  0.0183 -0.0091
    41. (1.96424) BD ( 1) C  27 - C  28  
                ( 50.16%)   0.7082* C  27 s( 29.14%)p 2.43( 70.81%)d 0.00(  0.04%)
                                           -0.0003 -0.5396  0.0168  0.7182 -0.0063
                                           -0.0583  0.0086  0.4344 -0.0121  0.0003
                                           -0.0166 -0.0006 -0.0123  0.0022
                ( 49.84%)   0.7060* C  28 s( 26.45%)p 2.78( 73.50%)d 0.00(  0.05%)
                                           -0.0003 -0.5143  0.0060 -0.7218  0.0163
                                            0.0505  0.0018 -0.4594 -0.0106  0.0030
                                           -0.0165  0.0017 -0.0140  0.0028
    42. (1.97087) BD ( 1) C  27 - C  34  
                ( 49.92%)   0.7065* C  27 s( 27.61%)p 2.62( 72.34%)d 0.00(  0.05%)
                                           -0.0000  0.5254 -0.0055  0.6864 -0.0027
                                           -0.0872 -0.0304 -0.4926  0.0326 -0.0022
                                           -0.0188  0.0019  0.0118 -0.0007
                ( 50.08%)   0.7077* C  34 s( 28.84%)p 2.47( 71.12%)d 0.00(  0.04%)
                                            0.0003  0.5370 -0.0018 -0.7250  0.0123
                                            0.0949 -0.0216  0.4193  0.0125 -0.0037
                                           -0.0158  0.0026  0.0127 -0.0009
    43. (1.96371) BD ( 1) C  28 - C  53  
                ( 49.86%)   0.7061* C  28 s( 28.31%)p 2.53( 71.64%)d 0.00(  0.05%)
                                            0.0000  0.5321 -0.0045  0.0655 -0.0047
                                            0.5525 -0.0209 -0.6374 -0.0114  0.0019
                                           -0.0036 -0.0181 -0.0075  0.0074
                ( 50.14%)   0.7081* C  53 s( 27.04%)p 2.70( 72.92%)d 0.00(  0.04%)
                                            0.0002  0.5200  0.0018 -0.0534 -0.0003
                                           -0.5511 -0.0313  0.6491 -0.0158  0.0020
                                           -0.0037 -0.0168 -0.0068  0.0078
    44. (1.96471) BD ( 1) C  29 - H  30  
                ( 62.55%)   0.7909* C  29 s( 19.34%)p 4.17( 80.59%)d 0.00(  0.07%)
                                            0.0003 -0.4397  0.0067 -0.1258  0.0034
                                           -0.3450  0.0014  0.8192  0.0006 -0.0022
                                            0.0048  0.0147  0.0022 -0.0206
                ( 37.45%)   0.6120* H  30 s(100.00%)
                                           -1.0000  0.0041
    45. (1.97348) BD ( 1) C  29 - C  36  
                ( 51.55%)   0.7180* C  29 s( 25.75%)p 2.88( 74.21%)d 0.00(  0.04%)
                                            0.0000  0.5074  0.0032 -0.5266  0.0082
                                            0.5381  0.0251  0.4178 -0.0022 -0.0146
                                           -0.0103  0.0090  0.0013 -0.0041
                ( 48.45%)   0.6961* C  36 s( 26.41%)p 2.79( 73.55%)d 0.00(  0.04%)
                                            0.0002  0.5139 -0.0028  0.6091  0.0131
                                           -0.4862  0.0140 -0.3574 -0.0062 -0.0146
                                           -0.0097  0.0095 -0.0002 -0.0039
    46. (1.96143) BD ( 1) C  29 - C  53  
                ( 49.87%)   0.7062* C  29 s( 26.40%)p 2.79( 73.55%)d 0.00(  0.04%)
                                            0.0002  0.5139 -0.0025 -0.3701  0.0218
                                           -0.7660 -0.0009 -0.1040 -0.0203  0.0148
                                            0.0028  0.0051 -0.0092 -0.0091
                ( 50.13%)   0.7081* C  53 s( 25.88%)p 2.86( 74.08%)d 0.00(  0.04%)
                                            0.0000  0.5087 -0.0035  0.4973  0.0154
                                            0.6716  0.0005  0.2031 -0.0307  0.0136
                                            0.0043  0.0072 -0.0078 -0.0085
    47. (1.97231) BD ( 1) C  31 - H  32  
                ( 62.95%)   0.7934* C  31 s( 25.55%)p 2.91( 74.38%)d 0.00(  0.07%)
                                           -0.0004  0.5055  0.0048 -0.2269  0.0198
                                            0.7234 -0.0131  0.4104 -0.0027 -0.0080
                                           -0.0069  0.0171 -0.0160 -0.0010
                ( 37.05%)   0.6087* H  32 s(100.00%)
                                            1.0000 -0.0063
    48. (1.94760) BD ( 1) C  33 - C  39  
                ( 52.62%)   0.7254* C  33 s( 25.39%)p 2.94( 74.57%)d 0.00(  0.04%)
                                           -0.0000  0.5039  0.0023  0.3149  0.0154
                                            0.7179 -0.0151 -0.3613 -0.0127  0.0119
                                           -0.0037 -0.0088 -0.0102 -0.0069
                ( 47.38%)   0.6883* C  39 s( 27.09%)p 2.69( 72.87%)d 0.00(  0.04%)
                                            0.0006  0.5204 -0.0032 -0.3189  0.0137
                                           -0.7047 -0.0110  0.3607 -0.0037  0.0115
                                           -0.0063 -0.0127 -0.0076 -0.0034
    49. (1.95323) BD ( 1) C  33 - C  44  
                ( 50.30%)   0.7092* C  33 s( 26.42%)p 2.78( 73.54%)d 0.00(  0.04%)
                                            0.0001  0.5140 -0.0017 -0.8263  0.0095
                                           -0.1016 -0.0125 -0.2038 -0.0231  0.0030
                                            0.0048  0.0002  0.0169 -0.0086
                ( 49.70%)   0.7050* C  44 s( 26.24%)p 2.81( 73.71%)d 0.00(  0.04%)
                                            0.0002  0.5123 -0.0018  0.8343  0.0027
                                            0.0826 -0.0057  0.1821 -0.0322  0.0033
                                            0.0099  0.0017  0.0161 -0.0075
    50. (1.96505) BD ( 1) C  33 - C  48  
                ( 53.71%)   0.7328* C  33 s( 25.84%)p 2.87( 74.12%)d 0.00(  0.04%)
                                            0.0001  0.5082  0.0123  0.4611  0.0004
                                           -0.6835  0.0069 -0.2478 -0.0035 -0.0161
                                           -0.0047  0.0051 -0.0050 -0.0080
                ( 46.29%)   0.6804* C  48 s( 30.23%)p 2.31( 69.73%)d 0.00(  0.04%)
                                            0.0006  0.5498 -0.0062 -0.4268 -0.0026
                                            0.6645 -0.0058  0.2712 -0.0075 -0.0147
                                           -0.0057  0.0097 -0.0067 -0.0056
    51. (1.97143) BD ( 1) C  34 - H  35  
                ( 61.70%)   0.7855* C  34 s( 22.75%)p 3.39( 77.18%)d 0.00(  0.06%)
                                           -0.0003  0.4767 -0.0176  0.6243 -0.0126
                                           -0.3033 -0.0031  0.5384 -0.0060 -0.0088
                                            0.0200 -0.0098  0.0069  0.0029
                ( 38.30%)   0.6189* H  35 s(100.00%)
                                            1.0000 -0.0060
    52. (1.96602) BD ( 1) C  34 - C  44  
                ( 49.35%)   0.7025* C  34 s( 28.86%)p 2.46( 71.09%)d 0.00(  0.04%)
                                           -0.0001  0.5372  0.0064  0.2648  0.0032
                                            0.6988 -0.0268 -0.3889 -0.0236  0.0094
                                           -0.0042 -0.0149 -0.0101 -0.0032
                ( 50.65%)   0.7117* C  44 s( 25.13%)p 2.98( 74.82%)d 0.00(  0.05%)
                                            0.0002  0.5013  0.0056 -0.3204  0.0004
                                           -0.7096 -0.0208  0.3751 -0.0284  0.0111
                                           -0.0064 -0.0146 -0.0098 -0.0027
    53. (1.98313) BD ( 1) C  36 - H  37  
                ( 61.57%)   0.7847* C  36 s( 23.42%)p 3.27( 76.53%)d 0.00(  0.05%)
                                           -0.0001  0.4840 -0.0001  0.2167 -0.0049
                                            0.1743  0.0285  0.8289 -0.0081  0.0016
                                            0.0087  0.0057 -0.0007  0.0195
                ( 38.43%)   0.6199* H  37 s(100.00%)
                                            1.0000 -0.0023
    54. (1.98127) BD ( 1) C  36 - H  38  
                ( 61.80%)   0.7861* C  36 s( 22.69%)p 3.41( 77.26%)d 0.00(  0.05%)
                                           -0.0001  0.4763  0.0065 -0.0412  0.0014
                                            0.7662  0.0054 -0.4283  0.0199 -0.0017
                                            0.0021 -0.0173 -0.0153 -0.0008
                ( 38.20%)   0.6181* H  38 s(100.00%)
                                            1.0000 -0.0016
    55. (1.96771) BD ( 1) C  36 - C  42  
                ( 49.29%)   0.7020* C  36 s( 27.32%)p 2.66( 72.63%)d 0.00(  0.04%)
                                            0.0003  0.5227 -0.0044 -0.7609 -0.0168
                                           -0.3811  0.0315 -0.0271  0.0093  0.0159
                                            0.0025  0.0018  0.0087 -0.0100
                ( 50.71%)   0.7121* C  42 s( 25.38%)p 2.94( 74.58%)d 0.00(  0.04%)
                                            0.0000  0.5037 -0.0021  0.7239 -0.0201
                                            0.4607  0.0437  0.0847  0.0051  0.0138
                                            0.0008  0.0008  0.0116 -0.0104
    56. (1.97790) BD ( 1) C  39 - H  40  
                ( 62.68%)   0.7917* C  39 s( 23.08%)p 3.33( 76.87%)d 0.00(  0.05%)
                                           -0.0001  0.4804  0.0044  0.8647 -0.0058
                                            0.0341  0.0078  0.1387 -0.0219  0.0011
                                            0.0075  0.0002  0.0194 -0.0089
                ( 37.32%)   0.6109* H  40 s(100.00%)
                                            1.0000 -0.0050
    57. (1.97512) BD ( 1) C  39 - H  41  
                ( 61.60%)   0.7848* C  39 s( 21.68%)p 3.61( 78.26%)d 0.00(  0.06%)
                                            0.0003 -0.4656  0.0051  0.1161 -0.0264
                                            0.0514 -0.0107  0.8750  0.0013 -0.0006
                                           -0.0076 -0.0035 -0.0013 -0.0221
                ( 38.40%)   0.6197* H  41 s(100.00%)
                                           -1.0000  0.0036
    58. (1.97080) BD ( 1) C  42 - H  43  
                ( 62.49%)   0.7905* C  42 s( 22.79%)p 3.39( 77.16%)d 0.00(  0.05%)
                                            0.0002 -0.4772 -0.0115  0.6717 -0.0122
                                           -0.5553  0.0081  0.1088  0.0041  0.0187
                                           -0.0041  0.0030 -0.0043  0.0107
                ( 37.51%)   0.6125* H  43 s(100.00%)
                                           -1.0000  0.0030
    59. (1.97132) BD ( 1) C  42 - C  46  
                ( 51.08%)   0.7147* C  42 s( 26.12%)p 2.83( 73.84%)d 0.00(  0.04%)
                                            0.0001  0.5111 -0.0013 -0.1408 -0.0339
                                           -0.4703  0.0203  0.7041  0.0094  0.0016
                                           -0.0032 -0.0165 -0.0062  0.0091
                ( 48.92%)   0.6994* C  46 s( 28.79%)p 2.47( 71.17%)d 0.00(  0.04%)
                                            0.0002  0.5365 -0.0063  0.0966 -0.0132
                                            0.4642  0.0133 -0.6974  0.0093  0.0022
                                           -0.0040 -0.0153 -0.0055  0.0121
    60. (1.96898) BD ( 1) C  44 - H  45  
                ( 63.78%)   0.7986* C  44 s( 22.01%)p 3.54( 77.94%)d 0.00(  0.05%)
                                            0.0003 -0.4691 -0.0071  0.0880 -0.0028
                                            0.0909  0.0028  0.8737 -0.0046 -0.0001
                                           -0.0043 -0.0046  0.0001 -0.0215
                ( 36.22%)   0.6018* H  45 s(100.00%)
                                           -1.0000  0.0052
    61. (1.97983) BD ( 1) C  46 - H  47  
                ( 60.41%)   0.7772* C  46 s( 23.39%)p 3.27( 76.55%)d 0.00(  0.06%)
                                           -0.0002  0.4832 -0.0194  0.3976 -0.0043
                                            0.3807 -0.0166  0.6798 -0.0017  0.0086
                                            0.0161  0.0150 -0.0002  0.0095
                ( 39.59%)   0.6292* H  47 s(100.00%)
                                            1.0000 -0.0057
    62. (1.98577) BD ( 1) C  48 - H  49  
                ( 59.56%)   0.7717* C  48 s( 24.70%)p 3.05( 75.23%)d 0.00(  0.07%)
                                            0.0001 -0.4969  0.0120  0.2418 -0.0232
                                            0.7298  0.0071 -0.4003  0.0200 -0.0121
                                            0.0068  0.0163  0.0142  0.0021
                ( 40.44%)   0.6360* H  49 s(100.00%)
                                           -1.0000  0.0030
    63. (1.98113) BD ( 1) C  48 - H  50  
                ( 60.59%)   0.7784* C  48 s( 23.55%)p 3.24( 76.39%)d 0.00(  0.06%)
                                            0.0002 -0.4853  0.0024  0.0945 -0.0217
                                            0.1103  0.0159  0.8613 -0.0133 -0.0006
                                           -0.0047 -0.0037  0.0016 -0.0246
                ( 39.41%)   0.6278* H  50 s(100.00%)
                                           -1.0000  0.0032
    64. (1.97495) BD ( 1) C  51 - H  52  
                ( 60.94%)   0.7806* C  51 s( 22.40%)p 3.46( 77.53%)d 0.00(  0.07%)
                                            0.0003 -0.4728  0.0215  0.1775 -0.0100
                                           -0.1040 -0.0017  0.8561 -0.0064  0.0004
                                           -0.0080  0.0046  0.0000 -0.0247
                ( 39.06%)   0.6250* H  52 s(100.00%)
                                           -1.0000  0.0068
    65. (1.96834) BD ( 1) C  53 - H  54  
                ( 62.75%)   0.7922* C  53 s( 22.06%)p 3.53( 77.88%)d 0.00(  0.06%)
                                           -0.0003  0.4696  0.0087  0.3576 -0.0103
                                           -0.4103  0.0105 -0.6945 -0.0043 -0.0083
                                           -0.0130  0.0154 -0.0004  0.0090
                ( 37.25%)   0.6103* H  54 s(100.00%)
                                            1.0000 -0.0031
    66. (1.99163) BD ( 1) C  55 - H  56  
                ( 59.97%)   0.7744* C  55 s( 25.38%)p 2.94( 74.56%)d 0.00(  0.06%)
                                           -0.0001  0.5036  0.0139 -0.7548  0.0121
                                           -0.4027  0.0108 -0.1161  0.0055  0.0166
                                            0.0049 -0.0005  0.0123 -0.0126
                ( 40.03%)   0.6327* H  56 s(100.00%)
                                            1.0000 -0.0010
    67. (1.99647) BD ( 1) C  55 - H  57  
                ( 59.54%)   0.7716* C  55 s( 26.60%)p 2.76( 73.34%)d 0.00(  0.06%)
                                            0.0001  0.5156 -0.0122  0.6315 -0.0141
                                           -0.5693 -0.0118  0.1003 -0.0124 -0.0194
                                            0.0027 -0.0043  0.0027 -0.0135
                ( 40.46%)   0.6361* H  57 s(100.00%)
                                            1.0000 -0.0059
    68. (1.99644) BD ( 1) C  55 - H  58  
                ( 59.04%)   0.7684* C  55 s( 25.94%)p 2.85( 74.00%)d 0.00(  0.06%)
                                            0.0000  0.5092 -0.0137  0.1611 -0.0113
                                            0.5241 -0.0168 -0.6624 -0.0134  0.0052
                                           -0.0056 -0.0213 -0.0055  0.0087
                ( 40.96%)   0.6400* H  58 s(100.00%)
                                            1.0000 -0.0049
    69. (1.99063) BD ( 1) C  59 - H  60  
                ( 60.31%)   0.7766* C  59 s( 25.39%)p 2.94( 74.54%)d 0.00(  0.06%)
                                           -0.0001  0.5038  0.0110 -0.1496  0.0053
                                           -0.4824  0.0092 -0.7001  0.0091  0.0054
                                            0.0060  0.0189 -0.0027  0.0137
                ( 39.69%)   0.6300* H  60 s(100.00%)
                                            1.0000 -0.0009
    70. (1.99706) BD ( 1) C  59 - H  61  
                ( 59.80%)   0.7733* C  59 s( 26.84%)p 2.72( 73.10%)d 0.00(  0.06%)
                                            0.0001  0.5179 -0.0134 -0.4560  0.0083
                                           -0.2836 -0.0210  0.6649 -0.0050  0.0088
                                           -0.0167 -0.0099  0.0047  0.0108
                ( 40.20%)   0.6341* H  61 s(100.00%)
                                            1.0000 -0.0042
    71. (1.99482) BD ( 1) C  59 - H  62  
                ( 59.56%)   0.7718* C  59 s( 26.53%)p 2.77( 73.41%)d 0.00(  0.06%)
                                            0.0001  0.5150 -0.0089  0.8373 -0.0053
                                            0.0168 -0.0218  0.1795 -0.0081  0.0014
                                            0.0083  0.0016  0.0211 -0.0089
                ( 40.44%)   0.6359* H  62 s(100.00%)
                                            1.0000 -0.0036
    72. (1.99121) BD ( 1) C  63 - H  64  
                ( 59.97%)   0.7744* C  63 s( 25.36%)p 2.94( 74.58%)d 0.00(  0.06%)
                                            0.0001 -0.5034 -0.0137  0.8295 -0.0166
                                            0.1606  0.0021 -0.1778  0.0059 -0.0092
                                            0.0066  0.0038 -0.0193  0.0098
                ( 40.03%)   0.6327* H  64 s(100.00%)
                                           -1.0000  0.0011
    73. (1.99665) BD ( 1) C  63 - H  65  
                ( 59.06%)   0.7685* C  63 s( 26.17%)p 2.82( 73.77%)d 0.00(  0.06%)
                                            0.0001  0.5113 -0.0138  0.0674 -0.0185
                                            0.6909  0.0068 -0.5052  0.0136  0.0035
                                           -0.0008 -0.0208 -0.0125 -0.0009
                ( 40.94%)   0.6398* H  65 s(100.00%)
                                            1.0000 -0.0048
    74. (1.99654) BD ( 1) C  63 - H  66  
                ( 59.14%)   0.7690* C  63 s( 25.98%)p 2.85( 73.96%)d 0.00(  0.06%)
                                            0.0001  0.5095 -0.0129  0.4430 -0.0193
                                            0.1116  0.0086  0.7283  0.0068  0.0050
                                            0.0180  0.0040  0.0061  0.0144
                ( 40.86%)   0.6393* H  66 s(100.00%)
                                            1.0000 -0.0051
    75. (1.99644) BD ( 1) C  67 - H  68  
                ( 59.25%)   0.7697* C  67 s( 26.08%)p 2.83( 73.86%)d 0.00(  0.06%)
                                            0.0001  0.5105 -0.0141 -0.4087 -0.0034
                                           -0.1261  0.0241 -0.7450  0.0008  0.0020
                                            0.0166  0.0065  0.0060  0.0157
                ( 40.75%)   0.6383* H  68 s(100.00%)
                                            1.0000 -0.0046
    76. (1.99652) BD ( 1) C  67 - H  69  
                ( 59.38%)   0.7706* C  67 s( 26.37%)p 2.79( 73.57%)d 0.00(  0.06%)
                                            0.0001  0.5134 -0.0110  0.7904 -0.0125
                                            0.3049  0.0184 -0.1327  0.0011  0.0144
                                           -0.0069 -0.0002  0.0156 -0.0105
                ( 40.62%)   0.6374* H  69 s(100.00%)
                                            1.0000 -0.0042
    77. (1.99090) BD ( 1) C  67 - H  70  
                ( 60.16%)   0.7756* C  67 s( 25.41%)p 2.93( 74.53%)d 0.00(  0.06%)
                                           -0.0001  0.5039  0.0128 -0.4508  0.0098
                                            0.5399 -0.0116  0.5004 -0.0057 -0.0127
                                           -0.0126  0.0170  0.0002  0.0012
                ( 39.84%)   0.6312* H  70 s(100.00%)
                                            1.0000 -0.0010
    78. (1.98800) BD ( 1) C  71 - H  72  
                ( 60.92%)   0.7805* C  71 s( 23.72%)p 3.21( 76.23%)d 0.00(  0.05%)
                                            0.0000  0.4870 -0.0029  0.2291  0.0065
                                           -0.8139  0.0010 -0.2172  0.0124 -0.0084
                                           -0.0034  0.0096 -0.0160 -0.0086
                ( 39.08%)   0.6251* H  72 s(100.00%)
                                            1.0000 -0.0019
    79. (1.98431) BD ( 1) C  71 - H  73  
                ( 60.48%)   0.7777* C  71 s( 23.24%)p 3.30( 76.70%)d 0.00(  0.05%)
                                           -0.0000  0.4821 -0.0010 -0.3080  0.0118
                                           -0.0170 -0.0043  0.8196  0.0020  0.0003
                                           -0.0148  0.0003  0.0026  0.0175
                ( 39.52%)   0.6287* H  73 s(100.00%)
                                            1.0000 -0.0008
    80. (1.98840) BD ( 1) C  71 - H  74  
                ( 60.90%)   0.7804* C  71 s( 24.04%)p 3.16( 75.91%)d 0.00(  0.05%)
                                            0.0000  0.4903 -0.0033  0.7153  0.0034
                                            0.4971 -0.0099 -0.0092  0.0105  0.0190
                                           -0.0012  0.0001  0.0058 -0.0110
                ( 39.10%)   0.6253* H  74 s(100.00%)
                                            1.0000 -0.0022
    81. (1.99973) CR ( 1) O   1           s(100.00%)p 0.00(  0.00%)
                                            1.0000 -0.0002 -0.0000  0.0000  0.0000
                                            0.0002  0.0000 -0.0001 -0.0000 -0.0000
                                           -0.0000 -0.0000 -0.0000  0.0000
    82. (1.99978) CR ( 1) O   3           s(100.00%)p 0.00(  0.00%)
                                            1.0000 -0.0001 -0.0000 -0.0001 -0.0000
                                            0.0000 -0.0000 -0.0001 -0.0000 -0.0000
                                           -0.0000 -0.0000  0.0000 -0.0000
    83. (1.99960) CR ( 1) O   5           s(100.00%)p 0.00(  0.00%)
                                            1.0000 -0.0003  0.0000  0.0001 -0.0000
                                           -0.0000 -0.0000 -0.0001 -0.0000  0.0000
                                           -0.0000  0.0000 -0.0000  0.0000
    84. (1.99968) CR ( 1) O   6           s(100.00%)
                                            1.0000 -0.0001  0.0000  0.0001  0.0000
                                            0.0000 -0.0000 -0.0001 -0.0000  0.0000
                                           -0.0000  0.0000  0.0000  0.0000
    85. (1.99976) CR ( 1) O   7           s(100.00%)p 0.00(  0.00%)
                                            1.0000 -0.0001 -0.0000  0.0000 -0.0000
                                            0.0001  0.0000  0.0001  0.0000  0.0000
                                            0.0000  0.0000 -0.0000 -0.0000
    86. (1.99969) CR ( 1) O   9           s(100.00%)
                                            1.0000 -0.0001 -0.0000 -0.0000 -0.0000
                                            0.0000  0.0000  0.0001  0.0000  0.0000
                                           -0.0000 -0.0000  0.0000  0.0000
    87. (1.99968) CR ( 1) O  10           s(100.00%)
                                            1.0000 -0.0002  0.0000  0.0001  0.0000
                                            0.0001 -0.0000 -0.0000 -0.0000  0.0000
                                            0.0000 -0.0000 -0.0000 -0.0000
    88. (1.99967) CR ( 1) O  11           s(100.00%)
                                            1.0000 -0.0002  0.0000  0.0001  0.0000
                                            0.0000  0.0000 -0.0000  0.0000 -0.0000
                                           -0.0000 -0.0000  0.0000 -0.0000
    89. (1.99969) CR ( 1) O  12           s(100.00%)p 0.00(  0.00%)
                                            1.0000 -0.0004  0.0000 -0.0003 -0.0000
                                            0.0001 -0.0000 -0.0002 -0.0000 -0.0000
                                            0.0000 -0.0000  0.0000 -0.0000
    90. (1.99905) CR ( 1) N  13           s(100.00%)
                                            1.0000 -0.0001 -0.0000  0.0001 -0.0000
                                           -0.0000  0.0000  0.0000  0.0000 -0.0000
                                            0.0000 -0.0000  0.0000 -0.0000
    91. (1.99905) CR ( 1) C  14           s(100.00%)p 0.00(  0.00%)
                                            1.0000 -0.0001 -0.0000 -0.0003 -0.0000
                                           -0.0003  0.0000  0.0002 -0.0000  0.0000
                                            0.0000 -0.0000 -0.0000  0.0000
    92. (1.99883) CR ( 1) C  17           s(100.00%)p 0.00(  0.00%)
                                            1.0000 -0.0002 -0.0000 -0.0000  0.0000
                                           -0.0002 -0.0000  0.0001  0.0000 -0.0000
                                            0.0000  0.0000  0.0000  0.0000
    93. (1.99921) CR ( 1) C  18           s(100.00%)p 0.00(  0.00%)
                                            1.0000 -0.0000 -0.0000 -0.0003  0.0000
                                            0.0001 -0.0000  0.0001  0.0000  0.0000
                                           -0.0000  0.0000 -0.0000 -0.0000
    94. (1.99884) CR ( 1) C  21           s(100.00%)p 0.00(  0.00%)
                                            1.0000  0.0000  0.0000 -0.0001 -0.0000
                                            0.0002  0.0000 -0.0002  0.0000  0.0000
                                           -0.0000 -0.0000 -0.0000  0.0000
    95. (1.99907) CR ( 1) C  23           s(100.00%)p 0.00(  0.00%)
                                            1.0000  0.0000 -0.0000  0.0001 -0.0000
                                            0.0001  0.0000  0.0004  0.0000 -0.0000
                                            0.0000  0.0000  0.0000 -0.0000
    96. (1.99910) CR ( 1) C  24           s(100.00%)p 0.00(  0.00%)
                                            1.0000 -0.0001 -0.0000  0.0002  0.0000
                                            0.0002 -0.0000  0.0002  0.0000  0.0000
                                            0.0000 -0.0000 -0.0000  0.0000
    97. (1.99871) CR ( 1) C  27           s(100.00%)p 0.00(  0.00%)
                                            1.0000  0.0000  0.0000  0.0002 -0.0000
                                           -0.0000 -0.0000  0.0003  0.0000  0.0000
                                           -0.0000 -0.0000 -0.0000  0.0000
    98. (1.99869) CR ( 1) C  28           s(100.00%)p 0.00(  0.00%)
                                            1.0000 -0.0000  0.0000 -0.0003 -0.0000
                                           -0.0002 -0.0000 -0.0002 -0.0000  0.0000
                                           -0.0000  0.0000 -0.0000 -0.0000
    99. (1.99907) CR ( 1) C  29           s(100.00%)p 0.00(  0.00%)
                                            1.0000 -0.0002 -0.0000 -0.0002 -0.0000
                                            0.0003 -0.0000 -0.0004  0.0000 -0.0000
                                           -0.0000 -0.0000 -0.0000  0.0000
   100. (1.99886) CR ( 1) C  31           s(100.00%)p 0.00(  0.00%)
                                            1.0000  0.0002  0.0000  0.0001  0.0000
                                            0.0002 -0.0000  0.0004  0.0000 -0.0000
                                            0.0000  0.0000  0.0000 -0.0000
   101. (1.99883) CR ( 1) C  33           s(100.00%)p 0.00(  0.00%)
                                            1.0000  0.0000 -0.0000  0.0000  0.0000
                                            0.0001 -0.0000  0.0001  0.0000  0.0000
                                            0.0000 -0.0000 -0.0000  0.0000
   102. (1.99882) CR ( 1) C  34           s(100.00%)p 0.00(  0.00%)
                                            1.0000  0.0001 -0.0000  0.0004 -0.0000
                                           -0.0001  0.0000 -0.0000 -0.0000 -0.0000
                                            0.0000 -0.0000 -0.0000  0.0000
   103. (1.99916) CR ( 1) C  36           s(100.00%)p 0.00(  0.00%)
                                            1.0000 -0.0002  0.0000  0.0001  0.0000
                                            0.0003 -0.0000  0.0001  0.0000 -0.0000
                                            0.0000 -0.0000 -0.0000  0.0000
   104. (1.99913) CR ( 1) C  39           s(100.00%)p 0.00(  0.00%)
                                            1.0000 -0.0003  0.0000  0.0004 -0.0000
                                            0.0003  0.0000 -0.0005  0.0000 -0.0000
                                            0.0000  0.0000  0.0000  0.0000
   105. (1.99893) CR ( 1) C  42           s(100.00%)p 0.00(  0.00%)
                                            1.0000 -0.0001  0.0000 -0.0001  0.0000
                                            0.0002 -0.0000  0.0000  0.0000 -0.0000
                                            0.0000 -0.0000  0.0000 -0.0000
   106. (1.99899) CR ( 1) C  44           s(100.00%)p 0.00(  0.00%)
                                            1.0000 -0.0002  0.0000 -0.0001  0.0000
                                           -0.0001  0.0000 -0.0004  0.0000  0.0000
                                            0.0000  0.0000 -0.0000  0.0000
   107. (1.99891) CR ( 1) C  46           s(100.00%)p 0.00(  0.00%)
                                            1.0000  0.0000 -0.0000  0.0001  0.0000
                                           -0.0001 -0.0000  0.0003 -0.0000  0.0000
                                            0.0000  0.0000  0.0000 -0.0000
   108. (1.99910) CR ( 1) C  48           s(100.00%)p 0.00(  0.00%)
                                            1.0000 -0.0002  0.0000  0.0002  0.0000
                                           -0.0005 -0.0000 -0.0003  0.0000  0.0000
                                            0.0000 -0.0000  0.0000  0.0000
   109. (1.99891) CR ( 1) C  51           s(100.00%)p 0.00(  0.00%)
                                            1.0000 -0.0000 -0.0000 -0.0001  0.0000
                                            0.0002 -0.0000 -0.0003  0.0000 -0.0000
                                            0.0000  0.0000 -0.0000  0.0000
   110. (1.99892) CR ( 1) C  53           s(100.00%)p 0.00(  0.00%)
                                            1.0000 -0.0000  0.0000  0.0002 -0.0000
                                           -0.0001  0.0000 -0.0003  0.0000 -0.0000
                                           -0.0000  0.0000  0.0000  0.0000
   111. (1.99931) CR ( 1) C  55           s(100.00%)p 0.00(  0.00%)
                                            1.0000 -0.0000 -0.0000 -0.0001  0.0000
                                           -0.0001  0.0000 -0.0001 -0.0000  0.0000
                                            0.0000 -0.0000  0.0000 -0.0000
   112. (1.99929) CR ( 1) C  59           s(100.00%)p 0.00(  0.00%)
                                            1.0000 -0.0001 -0.0000 -0.0000  0.0000
                                           -0.0002 -0.0000 -0.0001  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000
   113. (1.99932) CR ( 1) C  63           s(100.00%)p 0.00(  0.00%)
                                            1.0000 -0.0001 -0.0000 -0.0002  0.0000
                                            0.0000  0.0000  0.0001  0.0000  0.0000
                                            0.0000 -0.0000  0.0000 -0.0000
   114. (1.99932) CR ( 1) C  67           s(100.00%)p 0.00(  0.00%)
                                            1.0000 -0.0001 -0.0000 -0.0001  0.0000
                                            0.0002  0.0000  0.0000 -0.0000 -0.0000
                                           -0.0000  0.0000  0.0000  0.0000
   115. (1.99928) CR ( 1) C  71           s(100.00%)p 0.00(  0.00%)
                                            1.0000 -0.0002 -0.0000  0.0002  0.0000
                                           -0.0001 -0.0000  0.0002 -0.0000  0.0000
                                           -0.0000  0.0000 -0.0000  0.0000
   116. (1.97077) LP ( 1) O   1           s( 40.73%)p 1.45( 59.23%)d 0.00(  0.03%)
                                            0.0002  0.6382 -0.0026  0.4782 -0.0056
                                           -0.2539  0.0019  0.5469 -0.0025  0.0072
                                           -0.0124  0.0065 -0.0048 -0.0086
   117. (1.94129) LP ( 2) O   1           s(  1.52%)p64.64( 98.43%)d 0.03(  0.05%)
                                            0.0000  0.1234 -0.0026 -0.6675  0.0096
                                            0.3907 -0.0066  0.6212 -0.0070 -0.0067
                                            0.0065 -0.0050  0.0050 -0.0192
   118. (1.97911) LP ( 1) O   3           s( 44.22%)p 1.26( 55.75%)d 0.00(  0.04%)
                                            0.0001  0.6649 -0.0067  0.5633 -0.0059
                                            0.0244  0.0004 -0.4894  0.0066  0.0011
                                            0.0178  0.0010 -0.0071 -0.0011
   119. (1.95414) LP ( 2) O   3           s(  0.12%)p99.99( 99.83%)d 0.43(  0.05%)
                                            0.0000  0.0342  0.0064  0.1358 -0.0043
                                           -0.9777  0.0158  0.1541 -0.0027  0.0174
                                           -0.0005 -0.0137 -0.0011  0.0051
   120. (1.95182) LP ( 1) O   5           s( 29.25%)p 2.42( 70.71%)d 0.00(  0.04%)
                                            0.0002  0.5408  0.0017  0.0817 -0.0026
                                            0.1657  0.0007  0.8204 -0.0012 -0.0012
                                           -0.0011 -0.0083  0.0025 -0.0171
   121. (1.77480) LP ( 2) O   5           s(  0.73%)p99.99( 99.21%)d 0.09(  0.06%)
                                           -0.0000  0.0854  0.0004  0.2751 -0.0006
                                            0.9186  0.0036 -0.2693  0.0009  0.0023
                                           -0.0078 -0.0176  0.0116  0.0106
   122. (1.95849) LP ( 1) O   6           s( 36.55%)p 1.73( 63.41%)d 0.00(  0.04%)
                                            0.0002  0.6045 -0.0049 -0.3049  0.0003
                                           -0.0855  0.0035  0.7306 -0.0036 -0.0029
                                            0.0111  0.0029 -0.0041 -0.0144
   123. (1.92447) LP ( 2) O   6           s(  0.01%)p99.99( 99.94%)d 3.32(  0.04%)
                                            0.0000  0.0115  0.0002 -0.8701  0.0062
                                           -0.2793  0.0016 -0.4054  0.0008 -0.0048
                                            0.0135  0.0042 -0.0060  0.0134
   124. (1.97633) LP ( 1) O   7           s( 41.45%)p 1.41( 58.52%)d 0.00(  0.03%)
                                            0.0001  0.6438 -0.0020 -0.6405  0.0046
                                           -0.4183  0.0024 -0.0061  0.0000 -0.0143
                                           -0.0003  0.0025 -0.0060  0.0088
   125. (1.93700) LP ( 2) O   7           s(  1.00%)p99.31( 98.96%)d 0.04(  0.04%)
                                           -0.0000  0.0997 -0.0055  0.3967 -0.0078
                                           -0.4656  0.0066  0.7843 -0.0115 -0.0032
                                            0.0123  0.0105  0.0125 -0.0026
   126. (1.95971) LP ( 1) O   9           s( 33.37%)p 2.00( 66.60%)d 0.00(  0.03%)
                                            0.0001  0.5776 -0.0020 -0.0154  0.0005
                                            0.2126 -0.0027 -0.7877 -0.0002  0.0005
                                           -0.0039  0.0081 -0.0001 -0.0163
   127. (1.91443) LP ( 2) O   9           s(  3.15%)p30.74( 96.81%)d 0.01(  0.04%)
                                            0.0000  0.1773 -0.0067 -0.9671  0.0086
                                           -0.1442 -0.0002  0.1100 -0.0006  0.0034
                                           -0.0165 -0.0031 -0.0065  0.0049
   128. (1.96332) LP ( 1) O  10           s( 37.61%)p 1.66( 62.35%)d 0.00(  0.04%)
                                            0.0002  0.6132 -0.0044 -0.4551  0.0017
                                           -0.6219  0.0046 -0.1722  0.0013 -0.0153
                                           -0.0052 -0.0045  0.0060  0.0071
   129. (1.92089) LP ( 2) O  10           s(  0.00%)p 1.00( 99.95%)d 0.00(  0.05%)
                                            0.0000  0.0066  0.0017  0.2409  0.0001
                                           -0.4129  0.0017  0.8780 -0.0051 -0.0004
                                            0.0113  0.0131  0.0100  0.0079
   130. (1.95853) LP ( 1) O  11           s( 36.36%)p 1.75( 63.60%)d 0.00(  0.04%)
                                            0.0002  0.6030 -0.0032 -0.6375  0.0023
                                           -0.0724 -0.0000  0.4736 -0.0041 -0.0008
                                            0.0162  0.0032 -0.0110 -0.0002
   131. (1.91770) LP ( 2) O  11           s(  0.01%)p 1.00( 99.95%)d 0.00(  0.05%)
                                            0.0000  0.0074  0.0024 -0.4614  0.0025
                                            0.7178 -0.0029 -0.5208  0.0053  0.0116
                                           -0.0029 -0.0099 -0.0092  0.0120
   132. (1.96886) LP ( 1) O  12           s( 53.31%)p 0.88( 46.67%)d 0.00(  0.02%)
                                            0.0005  0.7300 -0.0106  0.5186 -0.0003
                                           -0.1350  0.0004  0.4238  0.0018  0.0036
                                           -0.0108  0.0025 -0.0063 -0.0019
   133. (1.85843) LP ( 2) O  12           s(  0.61%)p99.99( 99.32%)d 0.13(  0.08%)
                                            0.0001  0.0779 -0.0043  0.4699 -0.0080
                                           -0.3302  0.0047 -0.8143  0.0122  0.0095
                                            0.0116 -0.0001 -0.0074  0.0220
   134. (1.80805) LP ( 1) N  13           s(  1.12%)p87.95( 98.87%)d 0.01(  0.01%)
                                            0.0001  0.1060  0.0009 -0.8322 -0.0059
                                            0.4545  0.0019 -0.2991 -0.0061  0.0026
                                           -0.0006 -0.0018 -0.0064  0.0041
   135. (0.00271) RY*( 1) O   1           s(  1.35%)p70.36( 94.74%)d 2.91(  3.91%)
                                           -0.0000  0.0010  0.1160  0.0068  0.9090
                                           -0.0068 -0.3000 -0.0043 -0.1762  0.1449
                                           -0.1239  0.0063  0.0498  0.0168
   136. (0.00108) RY*( 2) O   1           s(  0.32%)p99.99( 93.52%)d19.28(  6.16%)
                                            0.0000  0.0030  0.0564  0.0029 -0.2436
                                            0.0004 -0.2150 -0.0051 -0.9108 -0.1025
                                            0.0147 -0.1420  0.1001  0.1438
   137. (0.00050) RY*( 3) O   1           s( 82.98%)p 0.16( 13.49%)d 0.04(  3.53%)
                                            0.0000  0.0040  0.9109 -0.0006 -0.0013
                                            0.0053  0.3609 -0.0014 -0.0682 -0.0023
                                            0.0499  0.1262 -0.0066 -0.1299
   138. (0.00018) RY*( 4) O   1           s( 12.38%)p 6.98( 86.49%)d 0.09(  1.13%)
                                            0.0000 -0.0150  0.3516  0.0235 -0.2724
                                            0.0273 -0.8384  0.0130  0.2939  0.0229
                                            0.0037  0.0679  0.0611  0.0492
   139. (0.00005) RY*( 5) O   1           s(  0.88%)p 6.81(  6.01%)d99.99( 93.11%)
   140. (0.00002) RY*( 6) O   1           s(  0.08%)p32.05(  2.50%)d99.99( 97.42%)
   141. (0.00002) RY*( 7) O   1           s(  0.93%)p 1.00(  0.93%)d99.99( 98.13%)
   142. (0.00002) RY*( 8) O   1           s(  0.98%)p 0.89(  0.87%)d99.99( 98.16%)
   143. (0.00001) RY*( 9) O   1           s(  0.14%)p12.23(  1.68%)d99.99( 98.18%)
   144. (0.00369) RY*( 1) H   2           s(100.00%)
                                            0.0149  0.9999
   145. (0.00186) RY*( 1) O   3           s(  4.02%)p22.54( 90.54%)d 1.36(  5.44%)
                                           -0.0000  0.0024  0.2004 -0.0043 -0.2429
                                            0.0129  0.9109 -0.0017 -0.1287 -0.2223
                                            0.0418 -0.0116  0.0526  0.0196
   146. (0.00097) RY*( 2) O   3           s(  3.92%)p19.70( 77.16%)d 4.83( 18.93%)
                                            0.0000 -0.0020  0.1979  0.0034  0.4936
                                            0.0007 -0.0256 -0.0035 -0.7261  0.0276
                                            0.3645  0.0922 -0.0400  0.2135
   147. (0.00020) RY*( 3) O   3           s( 89.36%)p 0.10(  8.86%)d 0.02(  1.78%)
                                            0.0000 -0.0030  0.9453 -0.0015 -0.1114
                                            0.0029 -0.1765 -0.0128  0.2118  0.1227
                                            0.0247  0.0212 -0.0405  0.0056
   148. (0.00006) RY*( 4) O   3           s(  0.01%)p99.99( 93.11%)d99.99(  6.88%)
   149. (0.00002) RY*( 5) O   3           s(  0.12%)p50.59(  6.23%)d99.99( 93.65%)
   150. (0.00001) RY*( 6) O   3           s(  1.67%)p 8.57( 14.32%)d50.27( 84.01%)
   151. (0.00000) RY*( 7) O   3           s(  0.19%)p 4.71(  0.90%)d99.99( 98.91%)
   152. (0.00000) RY*( 8) O   3           s(  0.54%)p12.03(  6.48%)d99.99( 92.98%)
   153. (0.00000) RY*( 9) O   3           s(  0.18%)p14.40(  2.66%)d99.99( 97.16%)
   154. (0.00276) RY*( 1) H   4           s(100.00%)
                                            0.0128  0.9999
   155. (0.00334) RY*( 1) O   5           s( 10.03%)p 8.84( 88.62%)d 0.13(  1.35%)
                                           -0.0000  0.0100  0.3165 -0.0075 -0.2605
                                           -0.0006  0.0088 -0.0067 -0.9045  0.0579
                                            0.0483 -0.0121 -0.0295  0.0826
   156. (0.00224) RY*( 2) O   5           s( 72.98%)p 0.32( 23.09%)d 0.05(  3.94%)
                                           -0.0000 -0.0091  0.8542 -0.0049  0.0208
                                           -0.0001  0.3929  0.0009  0.2757 -0.0754
                                           -0.0096 -0.0537  0.0998 -0.1441
   157. (0.00167) RY*( 3) O   5           s( 10.14%)p 8.72( 88.43%)d 0.14(  1.42%)
                                           -0.0000 -0.0003  0.3185 -0.0007 -0.3961
                                            0.0022 -0.8237 -0.0018  0.2211  0.1119
                                            0.0055 -0.0029  0.0213 -0.0351
   158. (0.00053) RY*( 4) O   5           s(  2.93%)p24.05( 70.46%)d 9.08( 26.61%)
                                            0.0000 -0.0038  0.1711  0.0067  0.7586
                                            0.0011 -0.3336  0.0033 -0.1337 -0.0201
                                            0.4839 -0.1656  0.0533  0.0354
   159. (0.00016) RY*( 5) O   5           s(  0.10%)p17.98(  1.84%)d99.99( 98.06%)
                                           -0.0000 -0.0024  0.0319 -0.0102 -0.0024
                                            0.0114 -0.1274 -0.0011 -0.0437 -0.8888
                                           -0.0866  0.0177 -0.4217 -0.0699
   160. (0.00006) RY*( 6) O   5           s(  0.25%)p77.71( 19.64%)d99.99( 80.10%)
   161. (0.00003) RY*( 7) O   5           s(  1.52%)p 4.11(  6.25%)d60.68( 92.23%)
   162. (0.00002) RY*( 8) O   5           s(  1.68%)p 0.95(  1.59%)d57.68( 96.73%)
   163. (0.00001) RY*( 9) O   5           s(  0.39%)p 0.67(  0.27%)d99.99( 99.34%)
   164. (0.00321) RY*( 1) O   6           s(  3.45%)p27.42( 94.48%)d 0.60(  2.07%)
                                            0.0000 -0.0007  0.1856 -0.0026 -0.8790
                                           -0.0046 -0.3469  0.0001 -0.2275 -0.0184
                                            0.0821  0.0324 -0.1010  0.0489
   165. (0.00248) RY*( 2) O   6           s( 29.36%)p 2.09( 61.51%)d 0.31(  9.13%)
                                            0.0000 -0.0056  0.5418 -0.0012  0.0143
                                           -0.0071 -0.2177  0.0051  0.7533 -0.0921
                                            0.0388  0.0003 -0.1472 -0.2442
   166. (0.00036) RY*( 3) O   6           s(  0.39%)p99.99( 71.29%)d72.03( 28.32%)
                                           -0.0000  0.0111  0.0617  0.0013  0.3498
                                            0.0011 -0.7425 -0.0027 -0.1980  0.3313
                                            0.1157 -0.3893  0.0175  0.0905
   167. (0.00021) RY*( 4) O   6           s( 34.03%)p 0.55( 18.78%)d 1.39( 47.19%)
                                           -0.0000  0.0014  0.5834  0.0017  0.1973
                                            0.0087  0.0334  0.0020 -0.3843 -0.5538
                                            0.1375  0.0107  0.3694  0.0987
   168. (0.00018) RY*( 5) O   6           s( 18.37%)p 0.65( 12.01%)d 3.79( 69.61%)
                                           -0.0000  0.0003  0.4286 -0.0034  0.1756
                                            0.0094  0.0538  0.0018 -0.2937  0.4443
                                           -0.2351  0.5679 -0.3476  0.0121
   169. (0.00007) RY*( 6) O   6           s( 14.11%)p 1.98( 27.89%)d 4.11( 58.00%)
   170. (0.00005) RY*( 7) O   6           s(  0.03%)p99.99(  8.07%)d99.99( 91.90%)
   171. (0.00001) RY*( 8) O   6           s(  0.28%)p 3.16(  0.87%)d99.99( 98.85%)
   172. (0.00002) RY*( 9) O   6           s(  0.00%)p 1.00(  5.29%)d17.90( 94.71%)
   173. (0.00259) RY*( 1) O   7           s(  1.80%)p52.45( 94.40%)d 2.11(  3.80%)
                                            0.0000  0.0018  0.1342  0.0051  0.5615
                                           -0.0036 -0.3387  0.0114  0.7168  0.0804
                                            0.0643  0.1193  0.0929  0.0671
   174. (0.00168) RY*( 2) O   7           s(  4.86%)p17.43( 84.68%)d 2.15( 10.46%)
                                           -0.0000 -0.0009  0.2204 -0.0003 -0.7611
                                           -0.0017 -0.3268  0.0011  0.4010 -0.2269
                                           -0.1433  0.1446  0.0318  0.1034
   175. (0.00066) RY*( 3) O   7           s( 85.33%)p 0.17( 14.13%)d 0.01(  0.54%)
                                            0.0000  0.0027  0.9238  0.0008  0.0902
                                            0.0024  0.3603  0.0059 -0.0571 -0.0230
                                           -0.0483 -0.0465 -0.0182  0.0075
   176. (0.00013) RY*( 4) O   7           s(  5.68%)p15.37( 87.30%)d 1.24(  7.03%)
                                            0.0000 -0.0170  0.2377 -0.0297  0.1695
                                            0.0158 -0.7435  0.0257 -0.5382 -0.1045
                                           -0.1124  0.0350  0.2123 -0.0205
   177. (0.00005) RY*( 5) O   7           s(  0.15%)p15.79(  2.40%)d99.99( 97.45%)
   178. (0.00001) RY*( 6) O   7           s(  0.78%)p 2.36(  1.85%)d99.99( 97.37%)
   179. (0.00001) RY*( 7) O   7           s(  0.88%)p 6.68(  5.90%)d99.99( 93.21%)
   180. (0.00002) RY*( 8) O   7           s(  0.34%)p15.69(  5.40%)d99.99( 94.26%)
   181. (0.00001) RY*( 9) O   7           s(  0.19%)p21.40(  4.17%)d99.99( 95.64%)
   182. (0.00360) RY*( 1) H   8           s(100.00%)
                                            0.0137  0.9999
   183. (0.00320) RY*( 1) O   9           s(  2.75%)p34.45( 94.60%)d 0.97(  2.65%)
                                            0.0000 -0.0060  0.1656  0.0018  0.6915
                                            0.0058  0.2880 -0.0005 -0.6203  0.0209
                                            0.0563  0.0577 -0.0385 -0.1346
   184. (0.00201) RY*( 2) O   9           s( 26.19%)p 2.41( 63.10%)d 0.41( 10.70%)
                                            0.0000 -0.0046  0.5118 -0.0073 -0.6293
                                            0.0032  0.2860 -0.0000 -0.3913 -0.0181
                                           -0.1573  0.1152 -0.2188 -0.1442
   185. (0.00040) RY*( 3) O   9           s( 56.01%)p 0.69( 38.83%)d 0.09(  5.16%)
                                           -0.0000  0.0056  0.7484 -0.0048  0.2481
                                           -0.0035  0.1860 -0.0019  0.5405 -0.0613
                                            0.1121 -0.0409  0.1678  0.0737
   186. (0.00029) RY*( 4) O   9           s(  7.08%)p 6.68( 47.32%)d 6.44( 45.60%)
                                            0.0000 -0.0094  0.2659 -0.0027  0.0807
                                           -0.0060 -0.6715 -0.0041 -0.1254  0.0716
                                            0.0101  0.6402 -0.0657  0.1914
   187. (0.00021) RY*( 5) O   9           s(  0.95%)p 1.25(  1.19%)d99.99( 97.85%)
                                            0.0000 -0.0009  0.0977  0.0020  0.0223
                                            0.0033 -0.0961 -0.0034  0.0465  0.8360
                                            0.1866 -0.2794 -0.4078  0.0199
   188. (0.00009) RY*( 6) O   9           s(  5.72%)p 6.04( 34.56%)d10.44( 59.72%)
   189. (0.00005) RY*( 7) O   9           s(  0.82%)p13.31( 10.93%)d99.99( 88.25%)
   190. (0.00002) RY*( 8) O   9           s(  0.08%)p34.53(  2.93%)d99.99( 96.98%)
   191. (0.00001) RY*( 9) O   9           s(  0.41%)p16.43(  6.71%)d99.99( 92.88%)
   192. (0.00307) RY*( 1) O  10           s(  0.00%)p 1.00( 97.66%)d 0.02(  2.34%)
                                            0.0000 -0.0013  0.0045  0.0013  0.1781
                                           -0.0029 -0.3884  0.0005  0.8911 -0.0257
                                            0.0928  0.0983  0.0624  0.0241
   193. (0.00252) RY*( 2) O  10           s( 25.76%)p 2.48( 63.99%)d 0.40( 10.25%)
                                            0.0000 -0.0069  0.5075  0.0013 -0.2996
                                           -0.0085 -0.6994 -0.0047 -0.2469 -0.2573
                                           -0.1657  0.0340  0.0855 -0.0193
   194. (0.00031) RY*( 3) O  10           s(  0.15%)p99.99( 65.55%)d99.99( 34.30%)
                                           -0.0000  0.0093  0.0375  0.0027  0.7186
                                            0.0022 -0.2688 -0.0007 -0.2584 -0.0045
                                            0.0871  0.1661 -0.5119  0.2140
   195. (0.00022) RY*( 4) O  10           s( 59.62%)p 0.32( 19.26%)d 0.35( 21.12%)
                                           -0.0000  0.0016  0.7721 -0.0088  0.2622
                                            0.0034  0.3408 -0.0010  0.0877  0.3274
                                           -0.0765 -0.0088  0.2573  0.1785
   196. (0.00018) RY*( 5) O  10           s(  8.93%)p 0.35(  3.12%)d 9.85( 87.95%)
                                            0.0000  0.0010  0.2989  0.0030  0.0870
                                           -0.0054  0.1515 -0.0015  0.0256 -0.3390
                                            0.5610 -0.1636 -0.1659 -0.6289
   197. (0.00008) RY*( 6) O  10           s(  5.10%)p 6.24( 31.81%)d12.37( 63.09%)
   198. (0.00002) RY*( 7) O  10           s(  0.28%)p12.55(  3.49%)d99.99( 96.23%)
   199. (0.00001) RY*( 8) O  10           s(  0.17%)p23.10(  3.94%)d99.99( 95.89%)
   200. (0.00001) RY*( 9) O  10           s(  0.00%)p 1.00( 11.39%)d 7.78( 88.61%)
   201. (0.00291) RY*( 1) O  11           s(  3.12%)p30.30( 94.47%)d 0.77(  2.42%)
                                           -0.0000  0.0005  0.1766  0.0012  0.3610
                                           -0.0013 -0.5935  0.0041  0.6798 -0.0684
                                            0.0573  0.1036  0.0393 -0.0625
   202. (0.00246) RY*( 2) O  11           s( 23.54%)p 2.87( 67.66%)d 0.37(  8.80%)
                                            0.0000 -0.0072  0.4851 -0.0014 -0.6624
                                            0.0018  0.2432  0.0076  0.4227  0.1063
                                            0.1686  0.1586 -0.1457  0.0431
   203. (0.00032) RY*( 3) O  11           s(  0.28%)p99.99( 62.59%)d99.99( 37.13%)
                                           -0.0000  0.0094  0.0518  0.0030  0.3791
                                           -0.0014  0.6068  0.0008  0.3377 -0.3637
                                           -0.1914 -0.0334  0.0501  0.4459
   204. (0.00021) RY*( 4) O  11           s( 27.78%)p 0.40( 11.25%)d 2.19( 60.97%)
                                           -0.0000 -0.0003  0.5271 -0.0022  0.2248
                                           -0.0078 -0.0116 -0.0033 -0.2485  0.2652
                                            0.4030 -0.1987  0.5153  0.2681
   205. (0.00015) RY*( 5) O  11           s( 40.69%)p 0.34( 13.81%)d 1.12( 45.50%)
                                           -0.0000  0.0028  0.6379  0.0021  0.2761
                                           -0.0012  0.0291  0.0021 -0.2470 -0.0452
                                           -0.3657 -0.1034 -0.4599 -0.3114
   206. (0.00008) RY*( 6) O  11           s(  2.14%)p12.88( 27.56%)d32.87( 70.30%)
   207. (0.00005) RY*( 7) O  11           s(  0.01%)p 1.00( 17.73%)d 4.64( 82.27%)
   208. (0.00001) RY*( 8) O  11           s(  0.68%)p 1.65(  1.12%)d99.99( 98.20%)
   209. (0.00001) RY*( 9) O  11           s(  1.79%)p 2.25(  4.03%)d52.65( 94.18%)
   210. (0.00226) RY*( 1) O  12           s(  0.00%)p 1.00( 98.65%)d 0.01(  1.35%)
                                           -0.0000  0.0038  0.0035  0.0053  0.3951
                                           -0.0048 -0.2277 -0.0092 -0.8823  0.0405
                                            0.0554 -0.0002 -0.0313  0.0882
   211. (0.00074) RY*( 2) O  12           s(  0.54%)p99.99( 97.49%)d 3.62(  1.96%)
                                            0.0000 -0.0001  0.0736  0.0059 -0.3594
                                            0.0113 -0.9164 -0.0018  0.0769  0.1039
                                           -0.0382  0.0114  0.0835  0.0165
   212. (0.00044) RY*( 3) O  12           s( 94.12%)p 0.02(  1.70%)d 0.04(  4.18%)
                                           -0.0000 -0.0038  0.9701  0.0145 -0.0629
                                           -0.0069  0.0991  0.0053 -0.0544 -0.0082
                                           -0.1685  0.0799 -0.0740  0.0387
   213. (0.00012) RY*( 4) O  12           s(  1.41%)p69.26( 97.48%)d 0.79(  1.12%)
                                            0.0000  0.0136  0.1179 -0.0100  0.8310
                                            0.0042 -0.2759 -0.0067  0.4560  0.0599
                                            0.0748  0.0030 -0.0233  0.0378
   214. (0.00004) RY*( 5) O  12           s(  3.18%)p 0.37(  1.19%)d30.03( 95.62%)
   215. (0.00001) RY*( 6) O  12           s(  0.23%)p 6.50(  1.46%)d99.99( 98.31%)
   216. (0.00001) RY*( 7) O  12           s(  0.01%)p13.11(  0.18%)d99.99( 99.80%)
   217. (0.00001) RY*( 8) O  12           s(  0.45%)p 2.20(  0.99%)d99.99( 98.57%)
   218. (0.00001) RY*( 9) O  12           s(  0.05%)p24.42(  1.18%)d99.99( 98.77%)
   219. (0.00669) RY*( 1) N  13           s(  4.54%)p20.96( 95.17%)d 0.06(  0.29%)
                                           -0.0000 -0.0028  0.2131 -0.0058  0.8134
                                            0.0012 -0.3517 -0.0088  0.4079  0.0497
                                           -0.0033  0.0194  0.0074 -0.0037
   220. (0.00247) RY*( 2) N  13           s( 36.50%)p 1.56( 56.99%)d 0.18(  6.51%)
                                           -0.0000  0.0091  0.6041 -0.0018 -0.4272
                                           -0.0074  0.0780 -0.0051  0.6174 -0.0916
                                           -0.1167 -0.0795  0.0978  0.1651
   221. (0.00076) RY*( 3) N  13           s( 28.38%)p 1.76( 49.87%)d 0.77( 21.75%)
                                            0.0000 -0.0011  0.5327  0.0049  0.2484
                                            0.0081  0.6065  0.0036 -0.2629  0.0351
                                            0.3255  0.2547 -0.1579 -0.1433
   222. (0.00058) RY*( 4) N  13           s( 26.67%)p 2.31( 61.59%)d 0.44( 11.74%)
                                            0.0000 -0.0111  0.5164 -0.0078 -0.1641
                                           -0.0129 -0.6063  0.0077 -0.4702  0.0349
                                           -0.1340 -0.0259 -0.1071 -0.2933
   223. (0.00050) RY*( 5) N  13           s(  0.64%)p10.03(  6.39%)d99.99( 92.97%)
                                           -0.0000  0.0011  0.0798 -0.0042  0.1064
                                           -0.0132  0.2158 -0.0032 -0.0763  0.3744
                                           -0.0418 -0.8662  0.1253 -0.1477
   224. (0.00028) RY*( 6) N  13           s(  0.00%)p 1.00( 11.37%)d 7.80( 88.63%)
                                            0.0000 -0.0026  0.0045 -0.0013  0.1536
                                            0.0035  0.2959  0.0028 -0.0502 -0.1619
                                           -0.8798  0.1228  0.0609 -0.2592
   225. (0.00021) RY*( 7) N  13           s(  0.66%)p 4.08(  2.70%)d99.99( 96.63%)
                                           -0.0000  0.0015  0.0814 -0.0065  0.0251
                                           -0.0039 -0.0210 -0.0033 -0.1610  0.1928
                                            0.0460  0.2234  0.9337  0.0722
   226. (0.00016) RY*( 8) N  13           s(  2.54%)p 6.18( 15.68%)d32.25( 81.79%)
                                           -0.0000 -0.0061  0.1591  0.0093  0.1718
                                            0.0025  0.0072 -0.0110 -0.3564 -0.3830
                                           -0.1359 -0.2227 -0.0007  0.7766
   227. (0.00005) RY*( 9) N  13           s(  0.13%)p 2.34(  0.29%)d99.99( 99.58%)
   228. (0.00739) RY*( 1) C  14           s(  0.26%)p99.99( 97.69%)d 8.04(  2.05%)
                                            0.0000 -0.0038  0.0504  0.0148  0.7090
                                           -0.0048 -0.1760  0.0304  0.6649  0.0288
                                            0.0519  0.0968  0.0312 -0.0816
   229. (0.00447) RY*( 2) C  14           s(  3.43%)p27.80( 95.39%)d 0.34(  1.17%)
                                           -0.0000  0.0215  0.1840 -0.0197  0.5894
                                            0.0195 -0.3131  0.0020 -0.7126  0.0254
                                            0.0314 -0.0667 -0.0722  0.0211
   230. (0.00394) RY*( 3) C  14           s(  3.05%)p30.81( 93.80%)d 1.03(  3.15%)
                                           -0.0000  0.0279  0.1722  0.0092  0.3077
                                           -0.0082  0.9142 -0.0073 -0.0864  0.1215
                                            0.0126 -0.1283  0.0100  0.0047
   231. (0.00187) RY*( 4) C  14           s( 91.83%)p 0.06(  5.49%)d 0.03(  2.68%)
                                            0.0000 -0.0106  0.9582 -0.0001 -0.1938
                                           -0.0093 -0.0797 -0.0043  0.1044 -0.1377
                                            0.0020  0.0554  0.0627 -0.0283
   232. (0.00032) RY*( 5) C  14           s(  0.30%)p 1.27(  0.38%)d99.99( 99.33%)
                                           -0.0000  0.0016  0.0544  0.0075 -0.0181
                                           -0.0022  0.0508  0.0037 -0.0278  0.3770
                                           -0.0974  0.7343 -0.4526  0.3126
   233. (0.00017) RY*( 6) C  14           s(  0.01%)p63.78(  0.71%)d99.99( 99.28%)
                                           -0.0000 -0.0027  0.0102  0.0150 -0.0431
                                           -0.0139  0.0202 -0.0140  0.0647 -0.2226
                                            0.5068 -0.2151 -0.7762 -0.1941
   234. (0.00009) RY*( 7) C  14           s(  0.26%)p 9.40(  2.48%)d99.99( 97.25%)
   235. (0.00007) RY*( 8) C  14           s(  0.07%)p18.93(  1.26%)d99.99( 98.67%)
   236. (0.00004) RY*( 9) C  14           s(  0.94%)p 3.01(  2.83%)d99.99( 96.23%)
   237. (0.00437) RY*( 1) H  15           s(100.00%)
                                            0.0052  1.0000
   238. (0.00329) RY*( 1) H  16           s(100.00%)
                                            0.0031  1.0000
   239. (0.00552) RY*( 1) C  17           s(  0.04%)p99.99( 97.33%)d65.18(  2.63%)
                                            0.0000 -0.0069  0.0188 -0.0088 -0.6853
                                           -0.0004  0.5364 -0.0154  0.4643 -0.0655
                                           -0.0616  0.0353 -0.1027 -0.0800
   240. (0.00476) RY*( 2) C  17           s(  3.17%)p29.51( 93.50%)d 1.05(  3.33%)
                                           -0.0000  0.0010  0.1780  0.0198  0.6926
                                            0.0045  0.5357 -0.0165  0.4094 -0.1102
                                            0.0562  0.0349  0.1274 -0.0227
   241. (0.00360) RY*( 3) C  17           s(  2.75%)p33.78( 92.78%)d 1.63(  4.48%)
                                           -0.0000  0.0222  0.1642  0.0033  0.0168
                                           -0.0180 -0.6195 -0.0081  0.7371  0.0916
                                           -0.0087 -0.1404  0.0129 -0.1282
   242. (0.00137) RY*( 4) C  17           s( 91.59%)p 0.06(  5.69%)d 0.03(  2.72%)
                                            0.0000 -0.0049  0.9570  0.0041 -0.1235
                                           -0.0055 -0.0240  0.0074 -0.2024 -0.0107
                                           -0.0241  0.1568  0.0425 -0.0116
   243. (0.00056) RY*( 5) C  17           s(  1.41%)p 0.21(  0.29%)d69.62( 98.30%)
                                           -0.0000 -0.0040  0.1188  0.0011 -0.0405
                                            0.0022  0.0074 -0.0110 -0.0331 -0.4737
                                            0.3888 -0.6911 -0.2121  0.2912
   244. (0.00042) RY*( 6) C  17           s(  0.01%)p 1.00(  2.36%)d41.40( 97.63%)
                                            0.0000 -0.0040  0.0076  0.0007 -0.0198
                                            0.0009  0.0470  0.0170 -0.1438 -0.1954
                                           -0.4326 -0.4769  0.4106 -0.5958
   245. (0.00039) RY*( 7) C  17           s(  0.01%)p 1.00(  1.29%)d76.39( 98.70%)
                                            0.0000 -0.0049  0.0073  0.0049 -0.0085
                                           -0.0074  0.0698  0.0160 -0.0874  0.3083
                                            0.6963 -0.0413 -0.1160 -0.6260
   246. (0.00024) RY*( 8) C  17           s(  1.07%)p 3.61(  3.87%)d88.56( 95.05%)
                                            0.0000 -0.0037  0.1035 -0.0057  0.0858
                                           -0.0186  0.1731 -0.0082 -0.0310  0.7116
                                           -0.2927 -0.4721 -0.3395  0.1425
   247. (0.00017) RY*( 9) C  17           s(  0.01%)p 1.00(  3.01%)d32.22( 96.99%)
                                            0.0000  0.0011  0.0070 -0.0175  0.1592
                                            0.0071 -0.0567  0.0111 -0.0327 -0.3325
                                           -0.2887  0.1533 -0.7929 -0.3519
   248. (0.00633) RY*( 1) C  18           s(  0.38%)p99.99( 95.81%)d10.00(  3.81%)
                                           -0.0000  0.0004  0.0617  0.0115  0.3275
                                            0.0325  0.9122  0.0033  0.1323  0.1303
                                            0.0141 -0.1212  0.0786  0.0050
   249. (0.00287) RY*( 2) C  18           s( 13.03%)p 5.19( 67.66%)d 1.48( 19.30%)
                                           -0.0000  0.0085  0.3609  0.0046  0.4726
                                           -0.0006 -0.0796  0.0246 -0.6680  0.0250
                                           -0.3242  0.1528  0.0628 -0.2449
   250. (0.00220) RY*( 3) C  18           s( 12.03%)p 6.39( 76.86%)d 0.92( 11.11%)
                                            0.0000 -0.0073  0.3468 -0.0141 -0.6537
                                           -0.0023  0.2716  0.0309 -0.5161  0.0144
                                            0.1804 -0.1088 -0.0703  0.2482
   251. (0.00169) RY*( 4) C  18           s( 52.04%)p 0.45( 23.23%)d 0.48( 24.73%)
                                            0.0000 -0.0010  0.7214 -0.0189  0.2959
                                            0.0095 -0.2252 -0.0089  0.3057  0.0229
                                            0.3136 -0.2081 -0.1343  0.2951
   252. (0.00042) RY*( 5) C  18           s(  0.56%)p 1.48(  0.83%)d99.99( 98.60%)
                                            0.0000 -0.0023  0.0750  0.0025 -0.0410
                                            0.0119 -0.0305  0.0088  0.0741  0.4913
                                            0.0864  0.6446  0.4805  0.3012
   253. (0.00036) RY*( 6) C  18           s(  0.50%)p 7.09(  3.53%)d99.99( 95.97%)
                                            0.0000 -0.0055  0.0703 -0.0029 -0.0837
                                           -0.0067  0.0289  0.0259  0.1634  0.0669
                                           -0.7969  0.0146 -0.2906  0.4854
   254. (0.00024) RY*( 7) C  18           s( 18.33%)p 1.38( 25.35%)d 3.07( 56.31%)
                                           -0.0000 -0.0062  0.4281  0.0094 -0.3365
                                           -0.0060  0.1126 -0.0269  0.3560 -0.0484
                                           -0.1740  0.3517 -0.1445 -0.6213
   255. (0.00007) RY*( 8) C  18           s(  1.62%)p 3.62(  5.87%)d57.02( 92.51%)
   256. (0.00002) RY*( 9) C  18           s(  1.49%)p 0.78(  1.17%)d65.44( 97.35%)
   257. (0.00270) RY*( 1) H  19           s(100.00%)
                                            0.0029  1.0000
   258. (0.00216) RY*( 1) H  20           s(100.00%)
                                            0.0033  1.0000
   259. (0.00748) RY*( 1) C  21           s(  1.73%)p53.64( 93.04%)d 3.01(  5.23%)
                                           -0.0000 -0.0347  0.1271  0.0383 -0.7953
                                           -0.0141 -0.4270  0.0113  0.3373 -0.0497
                                           -0.0204 -0.0498 -0.1885  0.1067
   260. (0.00488) RY*( 2) C  21           s( 29.11%)p 1.88( 54.79%)d 0.55( 16.10%)
                                           -0.0000 -0.0399  0.5381  0.0354 -0.3199
                                            0.0133  0.2676 -0.0301 -0.6096  0.0146
                                            0.1742  0.3459 -0.1011 -0.0247
   261. (0.00355) RY*( 3) C  21           s( 25.63%)p 2.23( 57.25%)d 0.67( 17.12%)
                                            0.0000  0.0110  0.5061 -0.0017  0.3904
                                            0.0218 -0.6469  0.0069  0.0327 -0.1038
                                            0.2510  0.0979  0.2645  0.1340
   262. (0.00253) RY*( 4) C  21           s( 19.42%)p 2.99( 57.98%)d 1.16( 22.60%)
                                           -0.0000  0.0122  0.4405  0.0433 -0.0318
                                            0.0235  0.4719  0.0240  0.5942  0.2854
                                            0.2066 -0.0752  0.2862 -0.1195
   263. (0.00129) RY*( 5) C  21           s(  6.26%)p 1.62( 10.15%)d13.36( 83.59%)
                                           -0.0000  0.0121  0.2498  0.0197  0.2886
                                            0.0056 -0.0904  0.0168  0.0966  0.4485
                                           -0.1499 -0.0551 -0.7795 -0.0398
   264. (0.00072) RY*( 6) C  21           s( 13.38%)p 0.05(  0.68%)d 6.42( 85.93%)
                                           -0.0000 -0.0022  0.3658  0.0042 -0.0023
                                            0.0032 -0.0238  0.0025 -0.0790 -0.1893
                                           -0.7825 -0.2597  0.1863 -0.3303
   265. (0.00032) RY*( 7) C  21           s(  1.17%)p11.54( 13.47%)d73.16( 85.37%)
                                            0.0000  0.0260  0.1048 -0.0208  0.1368
                                           -0.0099  0.1877 -0.0028  0.2832 -0.7911
                                            0.1382  0.1602 -0.3863 -0.1843
   266. (0.00021) RY*( 8) C  21           s(  2.03%)p 3.30(  6.69%)d45.01( 91.28%)
                                           -0.0000  0.0121  0.1419 -0.0073  0.0654
                                           -0.0301  0.2383 -0.0022  0.0697 -0.1400
                                           -0.2960 -0.0050 -0.0187  0.8973
   267. (0.00008) RY*( 9) C  21           s(  1.42%)p 4.39(  6.25%)d64.89( 92.33%)
   268. (0.00304) RY*( 1) H  22           s(100.00%)
                                            0.0076  1.0000
   269. (0.02230) RY*( 1) C  23           s( 23.62%)p 3.22( 75.96%)d 0.02(  0.42%)
                                            0.0000  0.0687  0.4811  0.0356 -0.6246
                                           -0.0039  0.1524  0.0537 -0.5848  0.0330
                                           -0.0227  0.0219 -0.0171  0.0432
   270. (0.01251) RY*( 2) C  23           s(  0.44%)p99.99( 71.25%)d64.48( 28.31%)
                                            0.0000  0.0352  0.0561 -0.0299  0.5166
                                            0.0204 -0.3651  0.0471 -0.5557  0.2181
                                            0.2097 -0.0033 -0.1919  0.3934
   271. (0.00568) RY*( 3) C  23           s(  0.17%)p77.07( 13.26%)d99.99( 86.57%)
                                           -0.0000 -0.0037  0.0413 -0.0262 -0.1173
                                           -0.0656 -0.3198  0.0150  0.1063  0.6435
                                           -0.1248  0.1667  0.6385  0.0241
   272. (0.00387) RY*( 4) C  23           s( 53.11%)p 0.44( 23.58%)d 0.44( 23.31%)
                                            0.0000 -0.0101  0.7287  0.0285  0.2766
                                           -0.0058 -0.3349  0.0408  0.2113 -0.2369
                                           -0.2795  0.2069 -0.0610 -0.2289
   273. (0.00357) RY*( 5) C  23           s( 11.23%)p 5.39( 60.56%)d 2.51( 28.21%)
                                            0.0000 -0.0089  0.3350  0.0215  0.3140
                                            0.0195  0.6911  0.0248  0.1672  0.3043
                                           -0.1850 -0.1476  0.0385  0.3633
   274. (0.00330) RY*( 6) C  23           s(  6.12%)p 6.04( 36.97%)d 9.30( 56.91%)
                                           -0.0000 -0.0167  0.2468 -0.0195 -0.3006
                                            0.0043 -0.1838  0.0241  0.4945  0.1208
                                            0.5853 -0.0070 -0.2664  0.3755
   275. (0.00139) RY*( 7) C  23           s(  5.27%)p 1.06(  5.60%)d16.91( 89.13%)
                                           -0.0000 -0.0037  0.2295 -0.0311  0.1981
                                            0.0209  0.0875  0.0033 -0.0879 -0.0482
                                            0.5580 -0.4977  0.3844 -0.4267
   276. (0.00017) RY*( 8) C  23           s(  0.00%)p 1.00( 13.59%)d 6.36( 86.41%)
                                            0.0000  0.0014  0.0053  0.0115 -0.1478
                                            0.0189 -0.3280 -0.0003  0.0772 -0.1121
                                           -0.3993 -0.7832  0.0266  0.2792
   277. (0.00005) RY*( 9) C  23           s(  0.10%)p 2.71(  0.27%)d99.99( 99.63%)
   278. (0.00553) RY*( 1) C  24           s(  4.42%)p20.60( 90.98%)d 1.04(  4.61%)
                                           -0.0000  0.0269  0.2084 -0.0060 -0.1891
                                           -0.0307 -0.6369  0.0273  0.6831  0.0946
                                           -0.0768 -0.0948 -0.0846 -0.1228
   279. (0.00291) RY*( 2) C  24           s(  3.06%)p30.64( 93.86%)d 1.00(  3.07%)
                                            0.0000 -0.0097  0.1748  0.0249 -0.5105
                                           -0.0055  0.6953 -0.0028  0.4403 -0.0737
                                           -0.1294 -0.0028  0.0441 -0.0812
   280. (0.00146) RY*( 3) C  24           s(  0.12%)p99.99( 85.10%)d99.99( 14.77%)
                                           -0.0000  0.0230  0.0267  0.0114 -0.7783
                                           -0.0059 -0.2453 -0.0061 -0.4299  0.1423
                                            0.0293  0.1802 -0.2087  0.2250
   281. (0.00106) RY*( 4) C  24           s( 80.02%)p 0.09(  6.83%)d 0.16( 13.15%)
                                            0.0000 -0.0009  0.8946 -0.0003  0.0793
                                            0.0083 -0.0607  0.0054 -0.2412 -0.3125
                                           -0.0153  0.0079  0.1830  0.0048
   282. (0.00031) RY*( 5) C  24           s(  0.06%)p20.76(  1.30%)d99.99( 98.64%)
                                           -0.0000  0.0005  0.0250  0.0063 -0.1028
                                           -0.0051  0.0446 -0.0025  0.0195 -0.1364
                                            0.8785 -0.3694 -0.1761 -0.1691
   283. (0.00012) RY*( 6) C  24           s(  0.01%)p99.99(  1.98%)d99.99( 98.01%)
                                           -0.0000 -0.0052  0.0099 -0.0240  0.1281
                                            0.0088  0.0473  0.0058  0.0217 -0.4530
                                           -0.1940  0.0917 -0.8536 -0.0162
   284. (0.00010) RY*( 7) C  24           s(  6.13%)p 2.17( 13.27%)d13.15( 80.60%)
                                           -0.0000 -0.0117  0.2473 -0.0103  0.2362
                                           -0.0033  0.1494 -0.0137  0.2331  0.4347
                                            0.2993  0.3673 -0.2177  0.5876
   285. (0.00005) RY*( 8) C  24           s(  5.97%)p 1.07(  6.42%)d14.67( 87.61%)
   286. (0.00002) RY*( 9) C  24           s(  0.35%)p 0.85(  0.30%)d99.99( 99.36%)
   287. (0.00312) RY*( 1) H  25           s(100.00%)
                                            0.0044  1.0000
   288. (0.00172) RY*( 1) H  26           s(100.00%)
                                            0.0021  1.0000
   289. (0.01106) RY*( 1) C  27           s( 10.18%)p 8.71( 88.67%)d 0.11(  1.15%)
                                            0.0000 -0.0549  0.3142 -0.0218 -0.0455
                                            0.0115 -0.2917 -0.0142  0.8937 -0.0266
                                           -0.0575  0.0461  0.0136 -0.0721
   290. (0.00818) RY*( 2) C  27           s(  0.39%)p99.99( 96.46%)d 8.03(  3.15%)
                                           -0.0000  0.0105  0.0617  0.0087 -0.2859
                                           -0.0193  0.9029 -0.0167  0.2587 -0.0593
                                            0.1361  0.0300 -0.0421 -0.0824
   291. (0.00465) RY*( 3) C  27           s( 14.88%)p 5.38( 80.10%)d 0.34(  5.02%)
                                           -0.0000 -0.0026  0.3857  0.0071  0.8551
                                            0.0205  0.2624 -0.0228  0.0082  0.1337
                                           -0.0272 -0.1643 -0.0486  0.0467
   292. (0.00261) RY*( 4) C  27           s( 52.21%)p 0.35( 18.46%)d 0.56( 29.33%)
                                           -0.0000  0.0112  0.7225 -0.0062 -0.3245
                                           -0.0128 -0.0301 -0.0108 -0.2794  0.4045
                                           -0.0258  0.2140  0.2807  0.0666
   293. (0.00191) RY*( 5) C  27           s(  9.18%)p 0.50(  4.64%)d 9.39( 86.18%)
                                           -0.0000  0.0016  0.3030 -0.0019 -0.0151
                                           -0.0039 -0.0851 -0.0228 -0.1959 -0.3132
                                            0.0255  0.2243 -0.5730 -0.6200
   294. (0.00144) RY*( 6) C  27           s(  0.48%)p 5.24(  2.50%)d99.99( 97.02%)
                                            0.0000  0.0002  0.0691  0.0199  0.1100
                                           -0.0147 -0.1104  0.0070 -0.0081 -0.2382
                                            0.9138  0.1710  0.2082  0.0760
   295. (0.00114) RY*( 7) C  27           s( 12.17%)p 0.27(  3.24%)d 6.95( 84.59%)
                                           -0.0000  0.0053  0.3488 -0.0055 -0.1386
                                            0.0223 -0.0057 -0.0080 -0.1121 -0.7167
                                           -0.1704 -0.3533  0.0166  0.4221
   296. (0.00049) RY*( 8) C  27           s(  0.01%)p 1.00(  0.42%)d99.99( 99.57%)
                                            0.0000  0.0084 -0.0050  0.0026  0.0321
                                            0.0138  0.0094  0.0256 -0.0473 -0.1749
                                           -0.0822 -0.3394  0.6600 -0.6384
   297. (0.00031) RY*( 9) C  27           s(  0.71%)p 8.17(  5.81%)d99.99( 93.48%)
                                           -0.0000 -0.0089  0.0839  0.0087 -0.2165
                                            0.0383 -0.0958 -0.0228 -0.0030  0.3393
                                            0.3233 -0.7757 -0.3283 -0.0744
   298. (0.00980) RY*( 1) C  28           s(  0.95%)p99.99( 98.15%)d 0.95(  0.90%)
                                            0.0000 -0.0476  0.0849  0.0176 -0.5042
                                            0.0163 -0.8394  0.0092 -0.1486 -0.0659
                                            0.0004 -0.0006  0.0503  0.0458
   299. (0.00652) RY*( 2) C  28           s(  0.30%)p99.99( 96.22%)d11.53(  3.47%)
                                           -0.0000 -0.0056  0.0546  0.0247  0.5506
                                           -0.0094 -0.1790  0.0066 -0.7914 -0.0525
                                           -0.1434 -0.0678  0.0666 -0.0487
   300. (0.00519) RY*( 3) C  28           s( 13.14%)p 6.31( 82.85%)d 0.31(  4.01%)
                                            0.0000 -0.0035  0.3625 -0.0044 -0.5902
                                            0.0213  0.4819  0.0087 -0.4974 -0.1463
                                            0.0655  0.0051 -0.0699 -0.0973
   301. (0.00249) RY*( 4) C  28           s( 70.38%)p 0.14( 10.08%)d 0.28( 19.54%)
                                           -0.0000  0.0003  0.8389  0.0085  0.2365
                                            0.0199 -0.0792 -0.0009  0.1953  0.0665
                                            0.0618  0.3742  0.1477  0.1592
   302. (0.00126) RY*( 5) C  28           s(  7.36%)p 0.69(  5.09%)d11.90( 87.55%)
                                           -0.0000 -0.0043  0.2712  0.0140  0.0864
                                            0.0099 -0.0881  0.0170  0.1874 -0.3032
                                           -0.4485 -0.2689 -0.6488 -0.2985
   303. (0.00112) RY*( 6) C  28           s(  3.79%)p 0.13(  0.48%)d25.29( 95.73%)
                                            0.0000 -0.0051  0.1945 -0.0055  0.0092
                                            0.0069 -0.0675  0.0082  0.0013  0.6794
                                            0.2855 -0.4012 -0.0250 -0.5026
   304. (0.00065) RY*( 7) C  28           s(  3.02%)p 1.03(  3.10%)d31.06( 93.88%)
                                            0.0000  0.0106  0.1735 -0.0085  0.0102
                                           -0.0414  0.0462 -0.0244  0.1624 -0.3685
                                           -0.1121 -0.6190  0.6370 -0.0388
   305. (0.00049) RY*( 8) C  28           s(  0.88%)p 1.69(  1.49%)d99.99( 97.62%)
                                           -0.0000  0.0020  0.0940  0.0047 -0.0799
                                           -0.0178  0.0660  0.0099 -0.0611  0.4167
                                           -0.3057 -0.3862 -0.1577  0.7315
   306. (0.00030) RY*( 9) C  28           s(  0.37%)p 7.40(  2.76%)d99.99( 96.87%)
                                            0.0000  0.0011  0.0610 -0.0144  0.1525
                                           -0.0021 -0.0620  0.0088 -0.0132 -0.3224
                                            0.7629 -0.2974 -0.3350  0.2865
   307. (0.00863) RY*( 1) C  29           s(  0.07%)p99.99( 97.79%)d30.20(  2.14%)
                                           -0.0000  0.0227 -0.0139 -0.0148 -0.3726
                                           -0.0126 -0.4436  0.0109  0.8011 -0.0075
                                           -0.0085 -0.0907  0.0104  0.1137
   308. (0.00541) RY*( 2) C  29           s(  0.78%)p99.99( 96.41%)d 3.63(  2.82%)
                                           -0.0000 -0.0012  0.0881  0.0104 -0.0283
                                           -0.0159  0.8636 -0.0074  0.4659  0.1582
                                            0.0450 -0.0014 -0.0266  0.0198
   309. (0.00290) RY*( 3) C  29           s(  8.52%)p 9.62( 81.95%)d 1.12(  9.53%)
                                            0.0000  0.0001  0.2919 -0.0207 -0.8394
                                           -0.0064  0.1082 -0.0074 -0.3205  0.0447
                                            0.1611 -0.0218  0.2507 -0.0631
   310. (0.00235) RY*( 4) C  29           s( 86.51%)p 0.13( 11.12%)d 0.03(  2.37%)
                                            0.0000 -0.0021  0.9301 -0.0013  0.2949
                                            0.0026 -0.1225 -0.0110  0.0952 -0.0314
                                           -0.0608 -0.0166  0.0978 -0.0959
   311. (0.00044) RY*( 5) C  29           s(  2.11%)p 1.04(  2.19%)d45.37( 95.70%)
                                           -0.0000  0.0031  0.1452  0.0069 -0.1457
                                           -0.0007  0.0213 -0.0040 -0.0122 -0.4066
                                            0.3113  0.2913 -0.7809  0.0097
   312. (0.00038) RY*( 6) C  29           s(  0.55%)p 0.96(  0.53%)d99.99( 98.92%)
                                           -0.0000 -0.0006  0.0740  0.0009  0.0087
                                            0.0021 -0.0591  0.0052 -0.0410  0.3469
                                           -0.0130  0.6693  0.0830  0.6433
   313. (0.00017) RY*( 7) C  29           s(  0.00%)p 1.00(  3.65%)d26.40( 96.35%)
                                           -0.0000 -0.0006  0.0045  0.0064 -0.1051
                                           -0.0263  0.1569 -0.0031 -0.0096 -0.6834
                                           -0.6222  0.0661  0.1610  0.2812
   314. (0.00014) RY*( 8) C  29           s(  0.70%)p 6.43(  4.49%)d99.99( 94.81%)
                                           -0.0000  0.0014  0.0836  0.0091 -0.1829
                                            0.0046 -0.0250  0.0122 -0.1029  0.4677
                                           -0.6617 -0.1535 -0.5147 -0.0556
   315. (0.00008) RY*( 9) C  29           s(  0.80%)p 2.51(  2.02%)d99.99( 97.17%)
   316. (0.00301) RY*( 1) H  30           s(100.00%)
                                            0.0041  1.0000
   317. (0.00817) RY*( 1) C  31           s(  8.85%)p 9.19( 81.33%)d 1.11(  9.82%)
                                            0.0000 -0.0345  0.2955 -0.0516  0.3898
                                            0.0161  0.3308 -0.0087  0.7409  0.0126
                                           -0.0436 -0.0335  0.3015 -0.0637
   318. (0.00637) RY*( 2) C  31           s(  0.06%)p99.99( 95.08%)d77.70(  4.86%)
                                           -0.0000  0.0240 -0.0070 -0.0071  0.8662
                                           -0.0399  0.0555 -0.0173 -0.4420 -0.0700
                                           -0.1267  0.0729 -0.1128 -0.0980
   319. (0.00520) RY*( 3) C  31           s(  0.04%)p99.99( 95.02%)d99.99(  4.94%)
                                           -0.0000 -0.0060  0.0198  0.0127  0.1769
                                           -0.0041 -0.9024 -0.0258  0.3220 -0.0589
                                           -0.1221  0.1683 -0.0484 -0.0174
   320. (0.00365) RY*( 4) C  31           s( 88.92%)p 0.11(  9.43%)d 0.02(  1.65%)
                                           -0.0000  0.0049  0.9430  0.0189 -0.1327
                                            0.0151 -0.0914 -0.0324 -0.2582  0.0808
                                           -0.0664 -0.0120 -0.0430 -0.0598
   321. (0.00268) RY*( 5) C  31           s(  0.48%)p14.46(  7.01%)d99.99( 92.51%)
                                           -0.0000 -0.0064  0.0693  0.0267  0.0259
                                           -0.0077  0.1138  0.0140  0.2355 -0.2567
                                           -0.2035 -0.3020 -0.7801  0.3436
   322. (0.00086) RY*( 6) C  31           s(  1.46%)p 0.74(  1.08%)d66.69( 97.46%)
                                            0.0000  0.0043  0.1208 -0.0372  0.0753
                                           -0.0153 -0.0517 -0.0036 -0.0279 -0.6253
                                            0.7316  0.0410  0.0830  0.1996
   323. (0.00047) RY*( 7) C  31           s(  0.06%)p56.60(  3.25%)d99.99( 96.69%)
                                           -0.0000 -0.0052  0.0234  0.0107  0.1541
                                            0.0047 -0.0166  0.0014  0.0915  0.7022
                                            0.5602  0.1500 -0.3199  0.1874
   324. (0.00026) RY*( 8) C  31           s(  0.14%)p 7.36(  1.04%)d99.99( 98.82%)
                                            0.0000  0.0048  0.0373  0.0060  0.0064
                                           -0.0194  0.0681  0.0207 -0.0698  0.0149
                                           -0.2651  0.4546  0.2378  0.8090
   325. (0.00016) RY*( 9) C  31           s(  0.04%)p99.99(  7.25%)d99.99( 92.71%)
                                           -0.0000 -0.0067  0.0177  0.0040 -0.1289
                                           -0.0138  0.2071 -0.0035  0.1130 -0.1835
                                           -0.0341  0.8016 -0.3404 -0.3660
   326. (0.00299) RY*( 1) H  32           s(100.00%)
                                            0.0063  1.0000
   327. (0.00521) RY*( 1) C  33           s(  0.06%)p99.99( 97.90%)d36.80(  2.05%)
                                            0.0000  0.0209 -0.0109 -0.0064 -0.8657
                                            0.0179  0.4685  0.0050 -0.0980 -0.1170
                                           -0.0277  0.0093 -0.0700 -0.0317
   328. (0.00407) RY*( 2) C  33           s( 24.31%)p 2.99( 72.58%)d 0.13(  3.11%)
                                            0.0000  0.0147  0.4929 -0.0169 -0.0219
                                            0.0097  0.1226 -0.0039  0.8426 -0.0214
                                           -0.0584  0.0059 -0.0224 -0.1632
   329. (0.00317) RY*( 3) C  33           s(  0.04%)p99.99( 93.21%)d99.99(  6.75%)
                                            0.0000 -0.0006  0.0189 -0.0053  0.4863
                                            0.0114  0.8265 -0.0034 -0.1111 -0.2237
                                            0.1109  0.0640 -0.0028  0.0326
   330. (0.00120) RY*( 4) C  33           s( 70.28%)p 0.34( 24.21%)d 0.08(  5.51%)
                                            0.0000 -0.0110  0.8382  0.0050 -0.0138
                                            0.0034 -0.0885  0.0202 -0.4834 -0.0073
                                            0.1596 -0.0815  0.1094 -0.1046
   331. (0.00054) RY*( 5) C  33           s(  1.59%)p 0.14(  0.23%)d61.67( 98.18%)
                                           -0.0000  0.0002  0.1262 -0.0027 -0.0140
                                            0.0035 -0.0160 -0.0164  0.0395 -0.2990
                                           -0.4446 -0.2870  0.3018  0.7220
   332. (0.00048) RY*( 6) C  33           s(  0.24%)p 2.96(  0.72%)d99.99( 99.04%)
                                            0.0000 -0.0005  0.0491  0.0096 -0.0246
                                            0.0057  0.0704 -0.0039 -0.0381  0.3001
                                           -0.2817  0.7434  0.5175  0.0244
   333. (0.00040) RY*( 7) C  33           s(  2.22%)p 0.28(  0.63%)d43.81( 97.15%)
                                           -0.0000  0.0013  0.1489 -0.0106 -0.0339
                                           -0.0023 -0.0508 -0.0186  0.0457  0.1098
                                            0.3255  0.4314 -0.5405  0.6126
   334. (0.00025) RY*( 8) C  33           s(  0.67%)p 6.23(  4.16%)d99.99( 95.18%)
                                            0.0000 -0.0064  0.0814 -0.0133  0.0821
                                            0.0065 -0.1156  0.0105 -0.1453 -0.4245
                                           -0.6212  0.2880 -0.4926 -0.2451
   335. (0.00021) RY*( 9) C  33           s(  0.66%)p 9.83(  6.48%)d99.99( 92.86%)
                                           -0.0000  0.0002  0.0812 -0.0058  0.0645
                                           -0.0161  0.2299  0.0037 -0.0867  0.7507
                                           -0.4348 -0.2916 -0.2975  0.0487
   336. (0.00866) RY*( 1) C  34           s(  0.13%)p99.99( 98.26%)d11.90(  1.60%)
                                           -0.0000 -0.0197  0.0309 -0.0239 -0.5469
                                            0.0145  0.0364  0.0273 -0.8251 -0.0009
                                            0.1050 -0.0649  0.0139 -0.0240
   337. (0.00567) RY*( 2) C  34           s( 25.30%)p 2.73( 69.00%)d 0.23(  5.71%)
                                            0.0000 -0.0326  0.5019  0.0154  0.5940
                                            0.0017 -0.4195  0.0416 -0.3990  0.0534
                                           -0.1050 -0.0219 -0.0742 -0.1929
   338. (0.00469) RY*( 3) C  34           s(  0.51%)p99.99( 94.49%)d 9.86(  5.00%)
                                           -0.0000 -0.0185  0.0688  0.0056 -0.4774
                                           -0.0127 -0.8028 -0.0044  0.2687 -0.1051
                                           -0.1706 -0.0912 -0.0380 -0.0098
   339. (0.00270) RY*( 4) C  34           s( 67.96%)p 0.39( 26.64%)d 0.08(  5.40%)
                                            0.0000  0.0083  0.8243  0.0085 -0.2994
                                            0.0192  0.3553  0.0228  0.2227 -0.1213
                                           -0.0975  0.0867 -0.1380  0.0566
   340. (0.00144) RY*( 5) C  34           s(  0.87%)p 5.09(  4.42%)d99.99( 94.72%)
                                           -0.0000  0.0040  0.0930 -0.0142 -0.1130
                                           -0.0062 -0.0171  0.0015  0.1757  0.5768
                                            0.5487 -0.2310 -0.1944 -0.4714
   341. (0.00078) RY*( 6) C  34           s(  4.15%)p 0.20(  0.82%)d22.90( 95.03%)
                                           -0.0000 -0.0025  0.2037 -0.0017  0.0339
                                           -0.0058 -0.0814 -0.0079  0.0173  0.3776
                                            0.1631 -0.2987  0.5719  0.6040
   342. (0.00042) RY*( 7) C  34           s(  0.25%)p12.07(  3.00%)d99.99( 96.75%)
                                            0.0000 -0.0133  0.0481  0.0115 -0.0526
                                            0.0341 -0.1595  0.0224 -0.0002  0.1581
                                            0.2851  0.8990  0.2297  0.0171
   343. (0.00026) RY*( 8) C  34           s(  0.16%)p13.92(  2.24%)d99.99( 97.60%)
                                            0.0000  0.0121  0.0383  0.0087 -0.0771
                                           -0.0153  0.1138 -0.0246  0.0511 -0.0190
                                           -0.3058 -0.0561  0.7155 -0.6059
   344. (0.00014) RY*( 9) C  34           s(  0.70%)p 2.17(  1.52%)d99.99( 97.77%)
                                           -0.0000  0.0000  0.0838 -0.0131  0.0870
                                            0.0052 -0.0720 -0.0178  0.0445 -0.6859
                                            0.6604 -0.1525  0.2084 -0.0667
   345. (0.00471) RY*( 1) H  35           s(100.00%)
                                            0.0060  1.0000
   346. (0.00634) RY*( 1) C  36           s(  3.92%)p23.68( 92.77%)d 0.85(  3.31%)
                                           -0.0000  0.0152  0.1974  0.0026  0.1853
                                           -0.0194 -0.5029  0.0243  0.7996 -0.0172
                                           -0.0492 -0.1169 -0.0859 -0.0968
   347. (0.00423) RY*( 2) C  36           s(  3.48%)p27.32( 95.01%)d 0.43(  1.51%)
                                            0.0000 -0.0170  0.1857 -0.0103  0.8317
                                            0.0032  0.5015  0.0010  0.0824 -0.0232
                                           -0.0162 -0.0388  0.1131  0.0018
   348. (0.00220) RY*( 3) C  36           s( 11.74%)p 6.66( 78.19%)d 0.86( 10.07%)
                                           -0.0000  0.0284  0.3415 -0.0202  0.3756
                                           -0.0038 -0.5994  0.0028 -0.5302  0.0810
                                            0.2006  0.1328 -0.1855  0.0428
   349. (0.00082) RY*( 4) C  36           s( 76.55%)p 0.19( 14.33%)d 0.12(  9.11%)
                                            0.0000 -0.0065  0.8749  0.0070 -0.3374
                                            0.0005  0.1714 -0.0048 -0.0001 -0.0476
                                           -0.1005  0.0479  0.2765  0.0005
   350. (0.00036) RY*( 5) C  36           s(  0.02%)p15.87(  0.39%)d99.99( 99.59%)
                                           -0.0000  0.0013  0.0155 -0.0015  0.0367
                                           -0.0037 -0.0420 -0.0049 -0.0265  0.4651
                                           -0.6625 -0.0807 -0.1261  0.5641
   351. (0.00020) RY*( 6) C  36           s(  3.13%)p 3.63( 11.38%)d27.28( 85.49%)
                                            0.0000 -0.0162  0.1763 -0.0032 -0.1023
                                           -0.0123  0.2907 -0.0048  0.1366 -0.1072
                                            0.1941  0.2208 -0.8495  0.1878
   352. (0.00012) RY*( 7) C  36           s(  0.10%)p30.45(  3.16%)d99.99( 96.73%)
                                            0.0000 -0.0067  0.0315  0.0258 -0.0579
                                            0.0010  0.1223 -0.0071  0.1123  0.8707
                                            0.3742  0.1005  0.0218 -0.2420
   353. (0.00004) RY*( 8) C  36           s(  0.12%)p19.15(  2.35%)d99.99( 97.53%)
   354. (0.00004) RY*( 9) C  36           s(  1.09%)p 2.25(  2.45%)d88.69( 96.46%)
   355. (0.00222) RY*( 1) H  37           s(100.00%)
                                            0.0023  1.0000
   356. (0.00254) RY*( 1) H  38           s(100.00%)
                                            0.0016  1.0000
   357. (0.00678) RY*( 1) C  39           s(  0.03%)p99.99( 95.45%)d99.99(  4.52%)
                                           -0.0000  0.0162 -0.0023 -0.0302 -0.8510
                                            0.0007  0.2389 -0.0128 -0.4149  0.0266
                                           -0.0098 -0.0198  0.1628 -0.1323
   358. (0.00538) RY*( 2) C  39           s( 12.27%)p 6.86( 84.25%)d 0.28(  3.48%)
                                            0.0000 -0.0016  0.3503 -0.0073  0.0853
                                            0.0101 -0.7125 -0.0112 -0.5721 -0.0445
                                            0.0450  0.0442 -0.0729 -0.1533
   359. (0.00130) RY*( 3) C  39           s(  6.77%)p11.09( 75.13%)d 2.67( 18.09%)
                                           -0.0000  0.0299  0.2585 -0.0055 -0.4091
                                            0.0143 -0.4812  0.0016  0.5935 -0.0976
                                           -0.0893  0.0545  0.3066  0.2578
   360. (0.00114) RY*( 4) C  39           s( 73.80%)p 0.21( 15.42%)d 0.15( 10.78%)
                                            0.0000 -0.0056  0.8590  0.0012  0.0448
                                           -0.0117  0.3793 -0.0041  0.0907 -0.0938
                                            0.0685 -0.2595 -0.1481 -0.0708
   361. (0.00025) RY*( 5) C  39           s(  4.90%)p 0.17(  0.84%)d19.25( 94.26%)
                                           -0.0000  0.0002  0.2213  0.0028 -0.0436
                                           -0.0014  0.0803  0.0054  0.0047  0.6458
                                           -0.0272  0.6697 -0.2049  0.1852
   362. (0.00017) RY*( 6) C  39           s(  1.63%)p10.56( 17.24%)d49.68( 81.13%)
                                           -0.0000 -0.0175  0.1266 -0.0049  0.2117
                                           -0.0247  0.2272  0.0115 -0.2742 -0.4697
                                           -0.1522  0.4444  0.4913  0.3587
   363. (0.00008) RY*( 7) C  39           s(  0.06%)p99.99(  6.65%)d99.99( 93.28%)
   364. (0.00004) RY*( 8) C  39           s(  0.61%)p 8.02(  4.89%)d99.99( 94.50%)
   365. (0.00001) RY*( 9) C  39           s(  0.08%)p 2.04(  0.16%)d99.99( 99.77%)
   366. (0.00397) RY*( 1) H  40           s(100.00%)
                                            0.0050  1.0000
   367. (0.00218) RY*( 1) H  41           s(100.00%)
                                            0.0036  1.0000
   368. (0.00572) RY*( 1) C  42           s(  0.18%)p99.99( 96.52%)d17.82(  3.29%)
                                           -0.0000  0.0428  0.0038  0.0245  0.9810
                                           -0.0363 -0.0291 -0.0012  0.0028 -0.1717
                                           -0.0038 -0.0024  0.0499 -0.0309
   369. (0.00410) RY*( 2) C  42           s(  2.51%)p36.54( 91.73%)d 2.29(  5.76%)
                                           -0.0000  0.0332  0.1549  0.0356 -0.0501
                                           -0.0080 -0.9418  0.0078 -0.1626 -0.0615
                                            0.0225 -0.0206  0.0300 -0.2279
   370. (0.00211) RY*( 3) C  42           s( 10.55%)p 8.10( 85.48%)d 0.38(  3.97%)
                                            0.0000  0.0078  0.3247  0.0022 -0.0199
                                           -0.0102 -0.0950 -0.0166  0.9192 -0.0531
                                            0.0190  0.1812  0.0527 -0.0304
   371. (0.00155) RY*( 4) C  42           s( 84.98%)p 0.12( 10.43%)d 0.05(  4.59%)
                                            0.0000 -0.0080  0.9218  0.0018  0.0289
                                           -0.0037  0.1709  0.0011 -0.2725  0.1371
                                           -0.1015 -0.1084 -0.0196  0.0682
   372. (0.00053) RY*( 5) C  42           s(  0.36%)p 5.91(  2.13%)d99.99( 97.51%)
                                           -0.0000  0.0049  0.0598  0.0046 -0.0009
                                            0.0053 -0.1087  0.0089 -0.0965 -0.0455
                                            0.6423  0.2786  0.2587  0.6450
   373. (0.00037) RY*( 6) C  42           s(  0.19%)p 4.73(  0.90%)d99.99( 98.90%)
                                           -0.0000  0.0029  0.0436 -0.0018  0.0679
                                           -0.0021  0.0619  0.0038 -0.0241  0.2253
                                            0.5384  0.2368 -0.6888 -0.3434
   374. (0.00019) RY*( 7) C  42           s(  0.15%)p35.94(  5.35%)d99.99( 94.50%)
                                           -0.0000 -0.0080  0.0377 -0.0126 -0.0246
                                           -0.0100  0.1369  0.0206 -0.1829  0.0293
                                           -0.0749  0.7470  0.4415 -0.4309
   375. (0.00015) RY*( 8) C  42           s(  0.32%)p 5.48(  1.76%)d99.99( 97.92%)
                                           -0.0000 -0.0042  0.0565  0.0147 -0.0827
                                            0.0156 -0.0224  0.0162 -0.0975 -0.6534
                                           -0.3238  0.3978 -0.4665  0.2674
   376. (0.00005) RY*( 9) C  42           s(  1.08%)p 5.14(  5.55%)d86.44( 93.37%)
   377. (0.00247) RY*( 1) H  43           s(100.00%)
                                            0.0030  1.0000
   378. (0.00836) RY*( 1) C  44           s(  4.17%)p22.20( 92.57%)d 0.78(  3.26%)
                                            0.0000 -0.0430  0.1996 -0.0046  0.1421
                                           -0.0002 -0.0599 -0.0298 -0.9492 -0.0102
                                           -0.0441 -0.0637 -0.0185 -0.1617
   379. (0.00506) RY*( 2) C  44           s(  2.92%)p32.09( 93.61%)d 1.19(  3.47%)
                                            0.0000 -0.0073  0.1707 -0.0011 -0.8708
                                            0.0044 -0.4162 -0.0055 -0.0679 -0.0129
                                            0.0378  0.0599  0.1640 -0.0509
   380. (0.00493) RY*( 3) C  44           s(  3.53%)p26.61( 93.86%)d 0.74(  2.61%)
                                            0.0000  0.0095  0.1876 -0.0016 -0.3825
                                           -0.0099  0.8875  0.0025 -0.0675  0.1354
                                            0.0144 -0.0789  0.0274 -0.0246
   381. (0.00252) RY*( 4) C  44           s( 88.39%)p 0.11(  9.86%)d 0.02(  1.75%)
                                           -0.0000  0.0082  0.9401  0.0017  0.2024
                                            0.0135 -0.0887  0.0140  0.2221  0.0267
                                           -0.0889  0.0698 -0.0206  0.0599
   382. (0.00041) RY*( 5) C  44           s(  0.93%)p 0.38(  0.35%)d99.99( 98.72%)
                                           -0.0000  0.0015  0.0965  0.0014 -0.0310
                                           -0.0057  0.0480  0.0038  0.0145 -0.7570
                                            0.4966 -0.3737 -0.1539  0.0649
   383. (0.00031) RY*( 6) C  44           s(  0.06%)p17.50(  0.97%)d99.99( 98.98%)
                                           -0.0000 -0.0022  0.0234  0.0062 -0.0707
                                            0.0064 -0.0668 -0.0008 -0.0121  0.3859
                                            0.4963  0.1744 -0.7469 -0.0794
   384. (0.00013) RY*( 7) C  44           s(  0.03%)p67.38(  2.01%)d99.99( 97.97%)
                                           -0.0000 -0.0016  0.0172  0.0002 -0.0098
                                            0.0254 -0.1388  0.0006  0.0073  0.4332
                                            0.0076 -0.8311  0.0151  0.3177
   385. (0.00011) RY*( 8) C  44           s(  0.07%)p62.10(  4.04%)d99.99( 95.89%)
                                            0.0000  0.0099  0.0235 -0.0051  0.0518
                                            0.0036 -0.0344 -0.0174  0.1902  0.0710
                                            0.0158 -0.3075  0.0695 -0.9242
   386. (0.00008) RY*( 9) C  44           s(  0.11%)p25.01(  2.72%)d99.99( 97.17%)
   387. (0.00302) RY*( 1) H  45           s(100.00%)
                                            0.0052  1.0000
   388. (0.00756) RY*( 1) C  46           s(  0.57%)p99.99( 95.79%)d 6.33(  3.63%)
                                           -0.0000  0.0309  0.0692 -0.0115  0.7885
                                           -0.0073  0.5701  0.0152  0.1041  0.0704
                                           -0.1365 -0.0804  0.0366 -0.0702
   389. (0.00507) RY*( 2) C  46           s(  3.33%)p25.70( 85.65%)d 3.31( 11.02%)
                                            0.0000 -0.0275  0.1805 -0.0010 -0.3864
                                            0.0310  0.3977  0.0237  0.7399 -0.2848
                                           -0.0587 -0.0553 -0.1472 -0.0300
   390. (0.00331) RY*( 3) C  46           s( 57.28%)p 0.57( 32.40%)d 0.18( 10.32%)
                                           -0.0000 -0.0077  0.7568  0.0384  0.2614
                                            0.0183 -0.4854 -0.0095  0.1345 -0.2486
                                           -0.1456  0.0343  0.1378 -0.0081
   391. (0.00261) RY*( 4) C  46           s( 18.89%)p 2.88( 54.45%)d 1.41( 26.67%)
                                            0.0000  0.0030  0.4346  0.0136 -0.3080
                                           -0.0005  0.4157  0.0137 -0.5258  0.0463
                                           -0.4093  0.0588 -0.1768  0.2496
   392. (0.00133) RY*( 5) C  46           s(  2.55%)p 6.52( 16.63%)d31.70( 80.82%)
                                           -0.0000  0.0085  0.1594 -0.0027 -0.0272
                                            0.0045  0.2812 -0.0085 -0.2938 -0.4744
                                            0.6161  0.3285  0.1517 -0.2698
   393. (0.00065) RY*( 6) C  46           s( 13.84%)p 0.01(  0.19%)d 6.21( 85.96%)
                                            0.0000 -0.0003  0.3721 -0.0080 -0.0407
                                            0.0052  0.0108  0.0061 -0.0055  0.5054
                                            0.4854 -0.3763 -0.4164 -0.2315
   394. (0.00040) RY*( 7) C  46           s(  0.57%)p 5.68(  3.24%)d99.99( 96.19%)
                                           -0.0000 -0.0087  0.0750  0.0045 -0.0240
                                            0.0105 -0.0080 -0.0171  0.1770  0.4630
                                           -0.1123  0.8055 -0.0722 -0.2843
   395. (0.00034) RY*( 8) C  46           s(  0.70%)p11.09(  7.79%)d99.99( 91.50%)
                                            0.0000 -0.0158  0.0823  0.0528 -0.2437
                                            0.0040  0.1175 -0.0032 -0.0435  0.2226
                                           -0.1843 -0.2792  0.6961 -0.5187
   396. (0.00010) RY*( 9) C  46           s(  2.30%)p 1.85(  4.27%)d40.60( 93.43%)
                                            0.0000 -0.0060  0.1516  0.0016 -0.0415
                                           -0.0142  0.1199 -0.0052  0.1623  0.3246
                                            0.3560  0.0951  0.4884  0.6743
   397. (0.00345) RY*( 1) H  47           s(100.00%)
                                            0.0057  1.0000
   398. (0.00755) RY*( 1) C  48           s(  0.80%)p99.99( 93.83%)d 6.74(  5.37%)
                                            0.0000  0.0409  0.0794  0.0310 -0.9615
                                           -0.0197 -0.0963 -0.0014  0.0567 -0.1762
                                           -0.0699 -0.0291  0.1258 -0.0330
   399. (0.00580) RY*( 2) C  48           s(  1.34%)p69.50( 93.02%)d 4.21(  5.64%)
                                            0.0000 -0.0016  0.1157 -0.0018 -0.0485
                                            0.0033  0.3676 -0.0283 -0.8899 -0.1205
                                           -0.0314 -0.1338 -0.0171 -0.1506
   400. (0.00268) RY*( 3) C  48           s( 41.29%)p 0.82( 33.86%)d 0.60( 24.85%)
                                           -0.0000  0.0054  0.6425 -0.0231  0.0960
                                           -0.0160  0.4782  0.0071  0.3161 -0.4581
                                            0.1781  0.0122  0.0334  0.0755
   401. (0.00164) RY*( 4) C  48           s( 15.53%)p 3.63( 56.32%)d 1.81( 28.15%)
                                            0.0000 -0.0283  0.3931 -0.0391  0.0976
                                           -0.0052 -0.6906  0.0048 -0.2740 -0.1257
                                            0.4391  0.0627  0.2275  0.1314
   402. (0.00132) RY*( 5) C  48           s( 38.72%)p 0.01(  0.52%)d 1.57( 60.76%)
                                           -0.0000 -0.0046  0.6223 -0.0279 -0.0572
                                            0.0067 -0.0265 -0.0077  0.0188  0.7053
                                           -0.2932 -0.0485 -0.0694 -0.1303
   403. (0.00105) RY*( 6) C  48           s(  0.52%)p19.73( 10.17%)d99.99( 89.32%)
                                            0.0000 -0.0157  0.0701 -0.0217  0.2154
                                           -0.0080 -0.2309 -0.0105  0.0360 -0.3595
                                           -0.6679 -0.0681  0.4354 -0.3516
   404. (0.00014) RY*( 7) C  48           s(  1.11%)p 3.55(  3.94%)d85.76( 94.96%)
                                            0.0000  0.0017  0.1052  0.0339 -0.0003
                                            0.0008 -0.1237  0.0147 -0.1506 -0.1852
                                           -0.4799  0.3486 -0.3791  0.6479
   405. (0.00005) RY*( 8) C  48           s(  0.79%)p10.06(  7.95%)d99.99( 91.26%)
   406. (0.00001) RY*( 9) C  48           s(  0.00%)p 1.00(  0.75%)d99.99( 99.25%)
   407. (0.00192) RY*( 1) H  49           s(100.00%)
                                            0.0030  1.0000
   408. (0.00177) RY*( 1) H  50           s(100.00%)
                                            0.0032  1.0000
   409. (0.00747) RY*( 1) C  51           s(  1.00%)p96.40( 96.11%)d 2.90(  2.89%)
                                            0.0000  0.0141  0.0989 -0.0104 -0.0467
                                            0.0156 -0.2066 -0.0037 -0.9570 -0.0224
                                           -0.0617  0.0725  0.0120 -0.1386
   410. (0.00648) RY*( 2) C  51           s( 19.63%)p 3.78( 74.18%)d 0.32(  6.19%)
                                            0.0000 -0.0179  0.4427  0.0020 -0.7988
                                           -0.0092  0.3192 -0.0341  0.0222  0.1346
                                            0.1182 -0.0437 -0.0741 -0.1496
   411. (0.00320) RY*( 3) C  51           s( 47.42%)p 0.64( 30.15%)d 0.47( 22.43%)
                                            0.0000 -0.0127  0.6885  0.0004  0.4962
                                           -0.0124  0.2310 -0.0273  0.0321 -0.2791
                                           -0.0384 -0.2269 -0.0356 -0.3036
   412. (0.00247) RY*( 4) C  51           s( 16.75%)p 4.48( 75.10%)d 0.49(  8.15%)
                                            0.0000  0.0189  0.4089  0.0170 -0.1477
                                           -0.0282 -0.8208 -0.0071  0.2331 -0.1543
                                           -0.0419  0.2002 -0.0835  0.0942
   413. (0.00159) RY*( 5) C  51           s(  1.27%)p 4.45(  5.64%)d73.47( 93.09%)
                                           -0.0000 -0.0028  0.1125  0.0144  0.2087
                                            0.0054  0.0913  0.0026 -0.0654  0.3421
                                            0.2357  0.2469 -0.8045  0.2240
   414. (0.00067) RY*( 6) C  51           s(  9.81%)p 0.21(  2.05%)d 8.98( 88.14%)
                                            0.0000 -0.0037  0.3133 -0.0046  0.1145
                                            0.0081  0.0830 -0.0005 -0.0194  0.5727
                                           -0.5357  0.0750  0.3076  0.4076
   415. (0.00030) RY*( 7) C  51           s(  2.45%)p 1.65(  4.05%)d38.11( 93.50%)
                                           -0.0000  0.0119  0.1562 -0.0254  0.1382
                                            0.0221 -0.1286  0.0250 -0.0560  0.3102
                                            0.7792 -0.1919  0.4004  0.1856
   416. (0.00026) RY*( 8) C  51           s(  1.64%)p 6.19( 10.17%)d53.71( 88.19%)
                                           -0.0000 -0.0163  0.1271  0.0062 -0.0175
                                           -0.0298  0.3063 -0.0037 -0.0811 -0.5158
                                            0.1442  0.5435  0.1875  0.5143
   417. (0.00014) RY*( 9) C  51           s(  0.01%)p 1.00(  3.01%)d32.22( 96.98%)
                                           -0.0000  0.0040  0.0070  0.0063 -0.1231
                                            0.0117 -0.0359  0.0197 -0.1144 -0.2666
                                           -0.0891 -0.7080 -0.2196  0.5842
   418. (0.00324) RY*( 1) H  52           s(100.00%)
                                            0.0068  1.0000
   419. (0.00583) RY*( 1) C  53           s(  4.13%)p22.46( 92.71%)d 0.77(  3.17%)
                                            0.0000 -0.0317  0.2007  0.0237  0.7113
                                           -0.0143 -0.5873 -0.0217 -0.2737  0.0112
                                            0.1242 -0.1192  0.0174 -0.0404
   420. (0.00485) RY*( 2) C  53           s(  5.20%)p17.80( 92.47%)d 0.45(  2.34%)
                                           -0.0000  0.0315  0.2258 -0.0163  0.5843
                                           -0.0000  0.5038  0.0139  0.5736 -0.1114
                                            0.0327  0.0725  0.0568  0.0375
   421. (0.00213) RY*( 3) C  53           s( 11.50%)p 7.11( 81.76%)d 0.59(  6.74%)
                                           -0.0000  0.0183  0.3386 -0.0035 -0.2745
                                            0.0259 -0.5820 -0.0021  0.6346 -0.0738
                                           -0.1405  0.1913 -0.0513 -0.0549
   422. (0.00170) RY*( 4) C  53           s( 76.30%)p 0.23( 17.17%)d 0.09(  6.53%)
                                            0.0000 -0.0080  0.8735 -0.0055 -0.1897
                                            0.0022  0.2302  0.0042 -0.2875  0.1607
                                           -0.0616 -0.1749 -0.0498 -0.0507
   423. (0.00043) RY*( 5) C  53           s(  1.34%)p 1.57(  2.09%)d72.33( 96.57%)
                                            0.0000  0.0014  0.1155  0.0035 -0.1436
                                           -0.0006 -0.0100  0.0013 -0.0126 -0.2876
                                            0.8544  0.1476 -0.2066  0.2976
   424. (0.00033) RY*( 6) C  53           s(  0.25%)p 0.88(  0.22%)d99.99( 99.53%)
                                            0.0000  0.0012  0.0501 -0.0005 -0.0280
                                           -0.0128 -0.0082  0.0079 -0.0339  0.4537
                                            0.2594  0.4829  0.6921 -0.0999
   425. (0.00025) RY*( 7) C  53           s(  0.09%)p58.50(  5.34%)d99.99( 94.57%)
                                            0.0000 -0.0102  0.0284 -0.0031  0.0672
                                           -0.0177  0.0885  0.0123 -0.2013 -0.2452
                                           -0.0346  0.5890 -0.3396 -0.6497
   426. (0.00013) RY*( 8) C  53           s(  0.88%)p 3.25(  2.85%)d99.99( 96.27%)
                                            0.0000 -0.0071  0.0934  0.0188 -0.0744
                                            0.0063 -0.0065  0.0148 -0.1493 -0.7786
                                           -0.1418 -0.0457  0.5782 -0.0003
   427. (0.00007) RY*( 9) C  53           s(  0.58%)p 9.23(  5.32%)d99.99( 94.10%)
   428. (0.00251) RY*( 1) H  54           s(100.00%)
                                            0.0031  1.0000
   429. (0.00338) RY*( 1) C  55           s( 25.84%)p 2.07( 53.44%)d 0.80( 20.72%)
                                            0.0000 -0.0017  0.5083  0.0385  0.2091
                                           -0.0054  0.4255 -0.0402  0.5536  0.2032
                                            0.2825  0.1703 -0.1188 -0.2073
   430. (0.00203) RY*( 2) C  55           s(  0.13%)p99.99( 95.16%)d35.80(  4.71%)
                                           -0.0000  0.0271  0.0240  0.0113  0.7763
                                            0.0317  0.1550  0.0425 -0.5675  0.1468
                                            0.1374 -0.0343  0.0198 -0.0711
   431. (0.00179) RY*( 3) C  55           s(  0.00%)p 1.00(  1.68%)d58.64( 98.32%)
                                            0.0000 -0.0010  0.0038  0.0114  0.0057
                                           -0.0152 -0.0243  0.0052  0.1255  0.4007
                                            0.3361 -0.3148  0.3023  0.7206
   432. (0.00081) RY*( 4) C  55           s(  1.86%)p37.18( 69.28%)d15.49( 28.86%)
                                           -0.0000  0.0058  0.1364  0.0033  0.5383
                                           -0.0008 -0.4561 -0.0003  0.4415 -0.3047
                                           -0.3770 -0.0945  0.1580  0.1403
   433. (0.00033) RY*( 5) C  55           s(  8.13%)p 5.19( 42.21%)d 6.11( 49.66%)
                                            0.0000 -0.0008  0.2851  0.0062 -0.0816
                                           -0.0100  0.6259 -0.0134 -0.1530 -0.2493
                                           -0.5417 -0.1534  0.1135  0.3234
   434. (0.00004) RY*( 6) C  55           s( 45.35%)p 0.51( 22.99%)d 0.70( 31.66%)
   435. (0.00001) RY*( 7) C  55           s( 14.10%)p 0.86( 12.12%)d 5.23( 73.78%)
   436. (0.00001) RY*( 8) C  55           s(  2.98%)p 0.96(  2.85%)d31.58( 94.16%)
   437. (0.00000) RY*( 9) C  55           s(  1.58%)p 0.49(  0.78%)d61.92( 97.64%)
   438. (0.00070) RY*( 1) H  56           s(100.00%)
                                            0.0010  1.0000
   439. (0.00348) RY*( 1) H  57           s(100.00%)
                                            0.0059  1.0000
   440. (0.00220) RY*( 1) H  58           s(100.00%)
                                            0.0049  1.0000
   441. (0.00291) RY*( 1) C  59           s( 23.30%)p 2.49( 58.09%)d 0.80( 18.61%)
                                            0.0000 -0.0004  0.4827  0.0216 -0.2908
                                           -0.0314  0.6953  0.0386  0.1000  0.1913
                                           -0.1274  0.2269 -0.2758 -0.0757
   442. (0.00176) RY*( 2) C  59           s(  0.09%)p99.99( 91.05%)d99.99(  8.86%)
                                           -0.0000  0.0218 -0.0200 -0.0070  0.2867
                                            0.0519 -0.1349  0.0007  0.8986  0.0877
                                           -0.0588  0.2751 -0.0410 -0.0095
   443. (0.00156) RY*( 3) C  59           s(  0.27%)p 7.95(  2.17%)d99.99( 97.56%)
                                            0.0000 -0.0014  0.0522 -0.0115  0.0173
                                           -0.0092  0.1279  0.0146 -0.0677 -0.6815
                                            0.1071  0.5595  0.3718 -0.2199
   444. (0.00092) RY*( 4) C  59           s(  0.21%)p99.99( 75.81%)d99.99( 23.99%)
                                           -0.0000  0.0036  0.0452 -0.0111 -0.7790
                                           -0.0023 -0.1111 -0.0034  0.3726 -0.2043
                                            0.1431 -0.3191  0.2577  0.0972
   445. (0.00023) RY*( 5) C  59           s(  5.54%)p 7.32( 40.60%)d 9.71( 53.86%)
                                            0.0000  0.0035  0.2354  0.0067  0.4590
                                           -0.0075  0.4195  0.0109  0.1381 -0.2004
                                            0.3537 -0.5212  0.2546  0.1919
   446. (0.00009) RY*( 6) C  59           s( 56.77%)p 0.41( 23.39%)d 0.35( 19.84%)
   447. (0.00000) RY*( 7) C  59           s(  3.38%)p 0.30(  1.01%)d28.32( 95.62%)
   448. (0.00001) RY*( 8) C  59           s(  5.25%)p 1.09(  5.74%)d16.95( 89.01%)
   449. (0.00000) RY*( 9) C  59           s(  5.16%)p 0.52(  2.67%)d17.88( 92.17%)
   450. (0.00068) RY*( 1) H  60           s(100.00%)
                                            0.0009  1.0000
   451. (0.00282) RY*( 1) H  61           s(100.00%)
                                            0.0042  1.0000
   452. (0.00192) RY*( 1) H  62           s(100.00%)
                                            0.0036  1.0000
   453. (0.00314) RY*( 1) C  63           s( 24.57%)p 1.95( 47.91%)d 1.12( 27.52%)
                                           -0.0000 -0.0020  0.4957  0.0225  0.4598
                                            0.0476 -0.3764  0.0168 -0.3507 -0.2801
                                           -0.2336 -0.1292  0.3364 -0.1108
   454. (0.00192) RY*( 2) C  63           s(  0.05%)p99.99( 24.48%)d99.99( 75.47%)
                                            0.0000 -0.0132  0.0186 -0.0168 -0.2514
                                            0.0289 -0.4116 -0.0007 -0.1049  0.2448
                                           -0.1380  0.4798  0.2408  0.6225
   455. (0.00174) RY*( 3) C  63           s(  0.06%)p99.99( 72.20%)d99.99( 27.74%)
                                           -0.0000  0.0235  0.0063  0.0262  0.5004
                                           -0.0263  0.6824 -0.0312  0.0596  0.1347
                                           -0.1330  0.1777  0.3291  0.3189
   456. (0.00069) RY*( 4) C  63           s(  3.13%)p23.51( 73.70%)d 7.39( 23.17%)
                                            0.0000  0.0002  0.1771 -0.0031 -0.0745
                                            0.0112  0.2590  0.0028 -0.8150  0.2364
                                            0.1431  0.0676 -0.3867  0.0342
   457. (0.00021) RY*( 5) C  63           s( 16.33%)p 2.11( 34.49%)d 3.01( 49.18%)
                                           -0.0000  0.0014  0.4041  0.0035  0.4176
                                            0.0148 -0.2088  0.0030  0.3559  0.3784
                                            0.3667  0.2658 -0.3757 -0.0490
   458. (0.00005) RY*( 6) C  63           s( 37.46%)p 0.77( 28.92%)d 0.90( 33.61%)
   459. (0.00000) RY*( 7) C  63           s( 13.51%)p 0.98( 13.21%)d 5.42( 73.28%)
   460. (0.00000) RY*( 8) C  63           s(  4.35%)p 0.89(  3.87%)d21.11( 91.78%)
   461. (0.00000) RY*( 9) C  63           s(  0.50%)p 3.51(  1.74%)d99.99( 97.76%)
   462. (0.00073) RY*( 1) H  64           s(100.00%)
                                            0.0011  1.0000
   463. (0.00221) RY*( 1) H  65           s(100.00%)
                                            0.0048  1.0000
   464. (0.00222) RY*( 1) H  66           s(100.00%)
                                            0.0051  1.0000
   465. (0.00304) RY*( 1) C  67           s( 25.31%)p 1.97( 49.74%)d 0.99( 24.95%)
                                            0.0000 -0.0025  0.5031  0.0136  0.1908
                                            0.0210 -0.6553 -0.0505  0.1687 -0.2127
                                            0.0145  0.2546 -0.1884 -0.3221
   466. (0.00191) RY*( 2) C  67           s(  0.14%)p99.99( 26.38%)d99.99( 73.47%)
                                            0.0000 -0.0127  0.0357  0.0078 -0.2293
                                            0.0307 -0.0402 -0.0037  0.4567 -0.5897
                                            0.4092 -0.2137  0.2134  0.3583
   467. (0.00168) RY*( 3) C  67           s(  0.04%)p99.99( 66.10%)d99.99( 33.86%)
                                           -0.0000  0.0202 -0.0053  0.0210  0.4055
                                           -0.0396  0.0823  0.0163 -0.6982 -0.5075
                                            0.2317  0.1162  0.0843  0.0825
   468. (0.00073) RY*( 4) C  67           s(  1.16%)p71.54( 82.67%)d14.00( 16.18%)
                                            0.0000 -0.0012  0.1075  0.0047  0.8312
                                            0.0071  0.1154 -0.0038  0.3498  0.1751
                                           -0.0607 -0.2469  0.1576  0.2040
   469. (0.00025) RY*( 5) C  67           s( 21.12%)p 1.30( 27.40%)d 2.44( 51.48%)
                                            0.0000  0.0043  0.4596  0.0034 -0.1907
                                            0.0028 -0.3285 -0.0099 -0.3600  0.2794
                                           -0.1079 -0.3205  0.1803  0.5384
   470. (0.00005) RY*( 6) C  67           s( 34.86%)p 0.84( 29.17%)d 1.03( 35.97%)
   471. (0.00000) RY*( 7) C  67           s(  0.10%)p 4.49(  0.45%)d99.99( 99.45%)
   472. (0.00000) RY*( 8) C  67           s( 12.69%)p 1.20( 15.22%)d 5.68( 72.09%)
   473. (0.00001) RY*( 9) C  67           s(  4.54%)p 0.75(  3.41%)d20.30( 92.06%)
   474. (0.00199) RY*( 1) H  68           s(100.00%)
                                            0.0046  1.0000
   475. (0.00194) RY*( 1) H  69           s(100.00%)
                                            0.0042  1.0000
   476. (0.00069) RY*( 1) H  70           s(100.00%)
                                            0.0010  1.0000
   477. (0.00204) RY*( 1) C  71           s(  0.03%)p99.99( 83.10%)d99.99( 16.87%)
                                           -0.0000  0.0016  0.0178  0.0077  0.4361
                                            0.0138  0.7989 -0.0011 -0.0478 -0.2384
                                           -0.1134 -0.1423 -0.2802  0.0161
   478. (0.00195) RY*( 2) C  71           s(  5.49%)p16.19( 88.97%)d 1.01(  5.54%)
                                           -0.0000  0.0079  0.2343  0.0081  0.3144
                                           -0.0057 -0.1955 -0.0090 -0.8674  0.1158
                                            0.0162  0.0099 -0.0037  0.2040
   479. (0.00072) RY*( 3) C  71           s( 19.98%)p 3.98( 79.50%)d 0.03(  0.52%)
                                            0.0000  0.0089  0.4469  0.0128 -0.7650
                                           -0.0050  0.3779  0.0138 -0.2581 -0.0482
                                           -0.0343  0.0036  0.0103 -0.0400
   480. (0.00015) RY*( 4) C  71           s( 32.94%)p 0.33( 10.89%)d 1.70( 56.16%)
                                            0.0000 -0.0042  0.5740 -0.0057  0.2989
                                            0.0001 -0.0914  0.0119  0.1053 -0.1827
                                            0.1307  0.1289  0.2218 -0.6673
   481. (0.00011) RY*( 5) C  71           s( 40.19%)p 0.48( 19.46%)d 1.00( 40.36%)
                                           -0.0000 -0.0078  0.6339  0.0047  0.1514
                                           -0.0002 -0.1045 -0.0123  0.4007  0.1727
                                           -0.2188 -0.0273 -0.1024  0.5609
   482. (0.00004) RY*( 6) C  71           s(  0.32%)p49.16( 15.90%)d99.99( 83.78%)
   483. (0.00002) RY*( 7) C  71           s(  0.49%)p 2.75(  1.35%)d99.99( 98.16%)
   484. (0.00001) RY*( 8) C  71           s(  0.43%)p 1.88(  0.81%)d99.99( 98.75%)
   485. (0.00000) RY*( 9) C  71           s(  0.12%)p 1.64(  0.21%)d99.99( 99.67%)
   486. (0.00200) RY*( 1) H  72           s(100.00%)
                                            0.0019  1.0000
   487. (0.00128) RY*( 1) H  73           s(100.00%)
                                            0.0008  1.0000
   488. (0.00241) RY*( 1) H  74           s(100.00%)
                                            0.0022  1.0000
   489. (0.02672) BD*( 1) O   1 - H   2  
                ( 24.76%)   0.4976* O   1 s( 22.02%)p 3.54( 77.88%)d 0.00(  0.10%)
                                            0.0002  0.4691  0.0116 -0.5651 -0.0129
                                           -0.5921 -0.0335 -0.3279  0.0106  0.0156
                                            0.0212  0.0154  0.0072  0.0013
                ( 75.24%)  -0.8674* H   2 s(100.00%)
                                            0.9999 -0.0149
   490. (0.03606) BD*( 1) O   1 - C  27  
                ( 32.22%)   0.5677* O   1 s( 35.69%)p 1.80( 64.24%)d 0.00(  0.07%)
                                            0.0001 -0.5974  0.0038 -0.0714 -0.0053
                                           -0.6562 -0.0022  0.4545 -0.0061  0.0004
                                           -0.0047  0.0223  0.0121 -0.0063
                ( 67.78%)  -0.8233* C  27 s( 19.74%)p 4.05( 79.98%)d 0.01(  0.28%)
                                            0.0002 -0.4434 -0.0281  0.0484 -0.0141
                                            0.7146  0.0157 -0.5341 -0.0321 -0.0039
                                            0.0043  0.0433  0.0298 -0.0013
   491. (0.02622) BD*( 1) O   3 - H   4  
                ( 25.12%)   0.5012* O   3 s( 22.23%)p 3.49( 77.67%)d 0.00(  0.10%)
                                           -0.0001 -0.4714 -0.0117 -0.1714 -0.0284
                                           -0.1736 -0.0067 -0.8460 -0.0244  0.0013
                                            0.0068 -0.0095  0.0010 -0.0296
                ( 74.88%)  -0.8653* H   4 s(100.00%)
                                           -0.9999  0.0128
   492. (0.00911) BD*( 1) O   3 - C  48  
                ( 32.96%)   0.5741* O   3 s( 33.42%)p 1.99( 66.51%)d 0.00(  0.07%)
                                           -0.0000  0.5781  0.0010 -0.7960 -0.0014
                                           -0.1120 -0.0063 -0.1370 -0.0116  0.0037
                                           -0.0040  0.0007  0.0241 -0.0109
                ( 67.04%)  -0.8188* C  48 s( 21.43%)p 3.65( 78.29%)d 0.01(  0.27%)
                                            0.0000  0.4611  0.0412  0.8628  0.0521
                                            0.1118 -0.0149  0.1515 -0.0101  0.0121
                                            0.0161  0.0026  0.0424 -0.0230
   493. (0.08679) BD*( 1) O   5 - C  23  
                ( 30.29%)   0.5504* O   5 s( 37.88%)p 1.64( 62.05%)d 0.00(  0.07%)
                                           -0.0000 -0.6154 -0.0099 -0.5867 -0.0109
                                            0.3482  0.0030  0.3936 -0.0036  0.0118
                                            0.0180 -0.0132 -0.0038 -0.0026
                ( 69.71%)  -0.8349* C  23 s( 27.40%)p 2.64( 72.28%)d 0.01(  0.32%)
                                            0.0002 -0.5228  0.0261  0.6326  0.0091
                                           -0.3427 -0.0173 -0.4492 -0.0536  0.0308
                                            0.0369 -0.0189 -0.0209  0.0120
   494. (0.11936) BD*( 1) O   5 - C  31  
                ( 28.36%)   0.5325* O   5 s( 32.11%)p 2.11( 67.84%)d 0.00(  0.05%)
                                            0.0002  0.5667 -0.0039 -0.7567  0.0032
                                            0.0817  0.0022 -0.3146  0.0135  0.0003
                                            0.0180  0.0021  0.0111  0.0029
                ( 71.64%)  -0.8464* C  31 s( 16.74%)p 4.96( 82.97%)d 0.02(  0.30%)
                                           -0.0002  0.4089  0.0137  0.8463  0.0206
                                           -0.1787  0.0171  0.2809  0.0443 -0.0147
                                            0.0252 -0.0041  0.0413 -0.0198
   495. (0.02835) BD*( 1) O   6 - C  51  
                ( 31.71%)   0.5631* O   6 s( 33.30%)p 2.00( 66.63%)d 0.00(  0.07%)
                                           -0.0000 -0.5771  0.0005 -0.3834 -0.0031
                                            0.6070  0.0049  0.3883 -0.0007  0.0131
                                            0.0155 -0.0155  0.0026 -0.0042
                ( 68.29%)  -0.8264* C  51 s( 19.58%)p 4.09( 80.14%)d 0.01(  0.29%)
                                            0.0000 -0.4412 -0.0331  0.4180  0.0173
                                           -0.6756 -0.0175 -0.4110 -0.0266  0.0333
                                            0.0199 -0.0317  0.0161  0.0095
   496. (0.00581) BD*( 1) O   6 - C  67  
                ( 31.25%)   0.5590* O   6 s( 30.11%)p 2.32( 69.82%)d 0.00(  0.07%)
                                           -0.0001 -0.5487 -0.0098  0.0490  0.0109
                                           -0.7381 -0.0162  0.3879 -0.0111 -0.0028
                                            0.0031  0.0224  0.0122 -0.0047
                ( 68.75%)  -0.8292* C  67 s( 22.18%)p 3.49( 77.51%)d 0.01(  0.30%)
                                           -0.0002 -0.4703 -0.0250 -0.0632  0.0133
                                            0.7710  0.0274 -0.4161 -0.0511  0.0061
                                           -0.0027  0.0398  0.0365  0.0088
   497. (0.03098) BD*( 1) O   7 - H   8  
                ( 24.48%)   0.4948* O   7 s( 22.93%)p 3.36( 76.97%)d 0.00(  0.10%)
                                           -0.0002 -0.4788 -0.0108 -0.6480 -0.0087
                                            0.2479  0.0300  0.5356  0.0216  0.0012
                                            0.0236  0.0006 -0.0202  0.0031
                ( 75.52%)  -0.8690* H   8 s(100.00%)
                                           -0.9999  0.0137
   498. (0.03681) BD*( 1) O   7 - C  28  
                ( 31.87%)   0.5646* O   7 s( 34.59%)p 1.89( 65.34%)d 0.00(  0.07%)
                                            0.0001 -0.5881  0.0039 -0.1054  0.0066
                                           -0.7388  0.0006 -0.3106 -0.0013 -0.0147
                                           -0.0021 -0.0118  0.0144  0.0104
                ( 68.13%)  -0.8254* C  28 s( 17.78%)p 4.61( 81.94%)d 0.02(  0.28%)
                                            0.0002 -0.4211 -0.0226  0.1224  0.0264
                                            0.8167  0.0290  0.3683  0.0172 -0.0103
                                           -0.0056 -0.0321  0.0378  0.0147
   499. (0.02931) BD*( 1) O   9 - C  34  
                ( 31.51%)   0.5614* O   9 s( 33.44%)p 1.99( 66.49%)d 0.00(  0.06%)
                                           -0.0000 -0.5783  0.0010 -0.0865  0.0008
                                           -0.5704 -0.0053 -0.5762 -0.0006 -0.0028
                                           -0.0071 -0.0189  0.0056 -0.0139
                ( 68.49%)  -0.8276* C  34 s( 19.52%)p 4.11( 80.21%)d 0.01(  0.27%)
                                            0.0001 -0.4400 -0.0401  0.1144 -0.0015
                                            0.6391  0.0156  0.6153  0.0422 -0.0067
                                           -0.0073 -0.0447  0.0223 -0.0098
   500. (0.00692) BD*( 1) O   9 - C  59  
                ( 30.58%)   0.5530* O   9 s( 30.02%)p 2.33( 69.91%)d 0.00(  0.06%)
                                            0.0001  0.5479  0.0088  0.2378  0.0003
                                           -0.7793 -0.0139  0.1866 -0.0153 -0.0112
                                            0.0073 -0.0171 -0.0123 -0.0042
                ( 69.42%)  -0.8332* C  59 s( 21.27%)p 3.69( 78.43%)d 0.01(  0.31%)
                                            0.0001  0.4606  0.0236 -0.2594 -0.0192
                                            0.8249  0.0343 -0.1824 -0.0421 -0.0265
                                            0.0061 -0.0186 -0.0374 -0.0241
   501. (0.03135) BD*( 1) O  10 - C  46  
                ( 31.62%)   0.5624* O  10 s( 32.68%)p 2.06( 67.25%)d 0.00(  0.07%)
                                           -0.0000 -0.5717  0.0004 -0.7934 -0.0040
                                           -0.0393  0.0049  0.2035  0.0029 -0.0126
                                            0.0061  0.0006 -0.0179  0.0130
                ( 68.38%)  -0.8269* C  46 s( 19.84%)p 4.03( 79.88%)d 0.01(  0.29%)
                                           -0.0000 -0.4440 -0.0350  0.8686  0.0295
                                            0.0221  0.0230 -0.2058 -0.0055 -0.0036
                                            0.0216  0.0001 -0.0437  0.0217
   502. (0.00613) BD*( 1) O  10 - C  63  
                ( 31.80%)   0.5640* O  10 s( 29.69%)p 2.37( 70.24%)d 0.00(  0.07%)
                                           -0.0001 -0.5448 -0.0093  0.3232  0.0214
                                           -0.6635  0.0018 -0.3966 -0.0062  0.0046
                                            0.0025 -0.0184  0.0180  0.0059
                ( 68.20%)  -0.8258* C  63 s( 22.53%)p 3.43( 77.17%)d 0.01(  0.30%)
                                           -0.0002 -0.4740 -0.0256 -0.3302  0.0156
                                            0.6918  0.0546  0.4248  0.0202  0.0277
                                            0.0174 -0.0364  0.0226  0.0083
   503. (0.02895) BD*( 1) O  11 - C  21  
                ( 32.00%)   0.5656* O  11 s( 34.20%)p 1.92( 65.73%)d 0.00(  0.07%)
                                           -0.0000 -0.5848  0.0002 -0.6141 -0.0002
                                           -0.5045 -0.0063 -0.1596 -0.0042 -0.0203
                                            0.0015 -0.0005 -0.0113  0.0124
                ( 68.00%)  -0.8246* C  21 s( 21.01%)p 3.75( 78.71%)d 0.01(  0.28%)
                                           -0.0000 -0.4559 -0.0476  0.6583  0.0427
                                            0.5720  0.0031  0.1574 -0.0002 -0.0445
                                           -0.0123 -0.0095 -0.0066  0.0234
   504. (0.00698) BD*( 1) O  11 - C  55  
                ( 31.45%)   0.5608* O  11 s( 29.41%)p 2.40( 70.52%)d 0.00(  0.07%)
                                            0.0001  0.5422  0.0069  0.0528 -0.0170
                                           -0.4733 -0.0148 -0.6913 -0.0035 -0.0059
                                           -0.0130  0.0165 -0.0012  0.0154
                ( 68.55%)  -0.8280* C  55 s( 22.10%)p 3.51( 77.59%)d 0.01(  0.30%)
                                            0.0001  0.4695  0.0246 -0.0591 -0.0388
                                            0.4865  0.0113  0.7295  0.0451 -0.0032
                                           -0.0058  0.0441 -0.0141  0.0290
   505. (0.05094) BD*( 1) O  12 - C  23  
                ( 32.37%)   0.5690* O  12 s( 40.95%)p 1.44( 58.96%)d 0.00(  0.09%)
                                           -0.0000  0.6397  0.0170 -0.6989 -0.0189
                                           -0.1335  0.0034 -0.2880 -0.0071 -0.0008
                                            0.0207  0.0002  0.0203 -0.0059
                ( 67.63%)  -0.8223* C  23 s( 27.90%)p 2.58( 71.84%)d 0.01(  0.27%)
                                           -0.0002  0.5249 -0.0583  0.5034  0.0372
                                           -0.4932  0.0061  0.4668  0.0480 -0.0307
                                            0.0335 -0.0219  0.0110 -0.0018
   506. (0.20258) BD*( 2) O  12 - C  23  
                ( 29.58%)   0.5438* O  12 s(  5.15%)p18.40( 94.72%)d 0.03(  0.13%)
                                            0.0000 -0.2268 -0.0065 -0.1427  0.0032
                                           -0.9238 -0.0097  0.2706  0.0044  0.0261
                                           -0.0045  0.0211  0.0132 -0.0038
                ( 70.42%)  -0.8392* C  23 s(  3.42%)p28.15( 96.13%)d 0.13(  0.46%)
                                            0.0001 -0.1831  0.0252 -0.5802  0.0023
                                           -0.7892  0.0338  0.0010 -0.0249 -0.0374
                                           -0.0157 -0.0293 -0.0443  0.0100
   507. (0.03057) BD*( 1) N  13 - C  18  
                ( 36.05%)   0.6004* N  13 s( 32.04%)p 2.12( 67.93%)d 0.00(  0.03%)
                                           -0.0001 -0.5661 -0.0016  0.2291 -0.0087
                                            0.0311  0.0021 -0.7910  0.0025 -0.0030
                                            0.0034  0.0012  0.0020 -0.0157
                ( 63.95%)  -0.7997* C  18 s( 22.82%)p 3.38( 77.04%)d 0.01(  0.14%)
                                           -0.0001 -0.4776 -0.0090 -0.2417  0.0099
                                           -0.0064 -0.0067  0.8431  0.0310 -0.0007
                                            0.0160  0.0011 -0.0018 -0.0338
   508. (0.05993) BD*( 1) N  13 - C  27  
                ( 37.33%)   0.6110* N  13 s( 33.14%)p 2.02( 66.82%)d 0.00(  0.03%)
                                            0.0001  0.5757 -0.0044 -0.1161  0.0045
                                           -0.6574  0.0036 -0.4716 -0.0104  0.0021
                                           -0.0026  0.0143 -0.0114  0.0011
                ( 62.67%)  -0.7916* C  27 s( 23.30%)p 3.29( 76.56%)d 0.01(  0.14%)
                                           -0.0002  0.4824  0.0156  0.0978 -0.0068
                                            0.6891  0.0049  0.5296  0.0267  0.0071
                                            0.0058  0.0305 -0.0195  0.0015
   509. (0.03699) BD*( 1) N  13 - C  31  
                ( 37.67%)   0.6138* N  13 s( 33.64%)p 1.97( 66.32%)d 0.00(  0.04%)
                                           -0.0001 -0.5799 -0.0073 -0.4911  0.0032
                                           -0.5998  0.0143  0.2492  0.0078 -0.0168
                                            0.0078  0.0039 -0.0001  0.0052
                ( 62.33%)  -0.7895* C  31 s( 26.17%)p 2.82( 73.70%)d 0.01(  0.14%)
                                            0.0000 -0.5110 -0.0227  0.4759  0.0312
                                            0.6596  0.0142 -0.2715 -0.0232 -0.0279
                                            0.0108  0.0132  0.0104  0.0135
   510. (0.01466) BD*( 1) C  14 - H  15  
                ( 36.54%)   0.6045* C  14 s( 21.21%)p 3.71( 78.74%)d 0.00(  0.05%)
                                           -0.0002  0.4605 -0.0036 -0.6613  0.0013
                                           -0.4359 -0.0127 -0.3992  0.0245  0.0125
                                            0.0151  0.0087  0.0064 -0.0017
                ( 63.46%)  -0.7966* H  15 s(100.00%)
                                            1.0000 -0.0052
   511. (0.01491) BD*( 1) C  14 - H  16  
                ( 38.28%)   0.6187* C  14 s( 23.01%)p 3.34( 76.94%)d 0.00(  0.05%)
                                           -0.0002  0.4797  0.0021  0.1036 -0.0246
                                           -0.3719 -0.0080  0.7871 -0.0104 -0.0012
                                            0.0050 -0.0152 -0.0031  0.0159
                ( 61.72%)  -0.7856* H  16 s(100.00%)
                                            1.0000 -0.0031
   512. (0.03056) BD*( 1) C  14 - C  28  
                ( 51.19%)   0.7154* C  14 s( 27.73%)p 2.60( 72.23%)d 0.00(  0.04%)
                                            0.0004  0.5266 -0.0007  0.7079 -0.0004
                                           -0.0962 -0.0267 -0.4596  0.0015 -0.0024
                                           -0.0157  0.0018  0.0113 -0.0001
                ( 48.81%)  -0.6987* C  28 s( 27.26%)p 2.67( 72.69%)d 0.00(  0.05%)
                                           -0.0001  0.5221  0.0026 -0.6769 -0.0014
                                            0.1479 -0.0312  0.4957 -0.0120 -0.0042
                                           -0.0172  0.0019  0.0119 -0.0001
   513. (0.02349) BD*( 1) C  14 - C  46  
                ( 49.69%)   0.7049* C  14 s( 27.91%)p 2.58( 72.05%)d 0.00(  0.04%)
                                           -0.0002 -0.5282 -0.0067  0.2227  0.0188
                                           -0.8132 -0.0038 -0.0916 -0.0298  0.0088
                                            0.0002 -0.0024  0.0147  0.0093
                ( 50.31%)  -0.7093* C  46 s( 27.94%)p 2.58( 72.01%)d 0.00(  0.05%)
                                            0.0001 -0.5285 -0.0117 -0.2710  0.0262
                                            0.7984  0.0008  0.0867 -0.0331  0.0101
                                            0.0003 -0.0044  0.0153  0.0101
   514. (0.03632) BD*( 1) C  17 - C  29  
                ( 48.49%)   0.6964* C  17 s( 26.34%)p 2.79( 73.62%)d 0.00(  0.04%)
                                           -0.0001 -0.5132 -0.0070  0.8038 -0.0092
                                            0.0054 -0.0089  0.2996  0.0110 -0.0004
                                           -0.0101  0.0003 -0.0151  0.0067
                ( 51.51%)  -0.7177* C  29 s( 28.47%)p 2.51( 71.49%)d 0.00(  0.04%)
                                           -0.0005 -0.5335 -0.0089 -0.7542  0.0074
                                            0.0579  0.0012 -0.3776  0.0109  0.0010
                                           -0.0117  0.0017 -0.0146  0.0045
   515. (0.04332) BD*( 1) C  17 - C  31  
                ( 49.29%)   0.7021* C  17 s( 23.49%)p 3.25( 76.45%)d 0.00(  0.05%)
                                           -0.0000 -0.4847  0.0001  0.0154  0.0020
                                            0.0566 -0.0202 -0.8721 -0.0137  0.0009
                                           -0.0023  0.0056  0.0011 -0.0222
                ( 50.71%)  -0.7121* C  31 s( 31.48%)p 2.18( 68.48%)d 0.00(  0.05%)
                                           -0.0002 -0.5605  0.0246 -0.0190  0.0149
                                           -0.0819 -0.0249  0.8223 -0.0250 -0.0009
                                            0.0011  0.0003  0.0016 -0.0211
   516. (0.03316) BD*( 1) C  17 - C  44  
                ( 49.41%)   0.7030* C  17 s( 24.61%)p 3.06( 75.35%)d 0.00(  0.04%)
                                           -0.0001 -0.4960  0.0083 -0.4375  0.0083
                                            0.6812 -0.0097  0.3117  0.0248  0.0155
                                            0.0051 -0.0076  0.0074  0.0082
                ( 50.59%)  -0.7112* C  44 s( 26.41%)p 2.78( 73.55%)d 0.00(  0.04%)
                                           -0.0002 -0.5138  0.0099  0.4392  0.0029
                                           -0.6931 -0.0024 -0.2476  0.0309  0.0134
                                            0.0062 -0.0100  0.0073  0.0059
   517. (0.04075) BD*( 1) C  17 - C  51  
                ( 47.79%)   0.6913* C  17 s( 25.51%)p 2.92( 74.45%)d 0.00(  0.04%)
                                           -0.0003 -0.5051 -0.0048 -0.4016  0.0123
                                           -0.7293  0.0022  0.2260  0.0088 -0.0145
                                            0.0035  0.0071  0.0091  0.0086
                ( 52.21%)  -0.7226* C  51 s( 28.40%)p 2.52( 71.56%)d 0.00(  0.04%)
                                           -0.0002 -0.5329 -0.0013  0.3374  0.0026
                                            0.7246 -0.0229 -0.2760  0.0061 -0.0131
                                            0.0052  0.0098  0.0098  0.0055
   518. (0.01561) BD*( 1) C  18 - H  19  
                ( 38.67%)   0.6218* C  18 s( 24.01%)p 3.16( 75.93%)d 0.00(  0.06%)
                                           -0.0001  0.4900 -0.0048 -0.7225  0.0058
                                           -0.4821  0.0193  0.0659  0.0107  0.0187
                                           -0.0021 -0.0001  0.0075 -0.0136
                ( 61.33%)  -0.7832* H  19 s(100.00%)
                                            1.0000 -0.0029
   519. (0.01739) BD*( 1) C  18 - H  20  
                ( 39.19%)   0.6261* C  18 s( 22.93%)p 3.36( 77.00%)d 0.00(  0.06%)
                                            0.0002 -0.4788  0.0085  0.2061  0.0151
                                           -0.8244  0.0184 -0.2176 -0.0050  0.0083
                                            0.0030 -0.0090  0.0179  0.0127
                ( 60.81%)  -0.7798* H  20 s(100.00%)
                                           -1.0000  0.0033
   520. (0.01977) BD*( 1) C  18 - C  71  
                ( 49.26%)   0.7019* C  18 s( 30.25%)p 2.30( 69.72%)d 0.00(  0.04%)
                                           -0.0002 -0.5499 -0.0110 -0.6131  0.0049
                                            0.2938  0.0023 -0.4841 -0.0236  0.0078
                                           -0.0150  0.0070 -0.0068  0.0002
                ( 50.74%)  -0.7123* C  71 s( 28.99%)p 2.45( 70.97%)d 0.00(  0.04%)
                                           -0.0003 -0.5384 -0.0091  0.5832  0.0085
                                           -0.2989 -0.0034  0.5293 -0.0011  0.0083
                                           -0.0144  0.0075 -0.0059 -0.0016
   521. (0.03387) BD*( 1) C  21 - H  22  
                ( 39.05%)   0.6249* C  21 s( 23.46%)p 3.26( 76.47%)d 0.00(  0.07%)
                                           -0.0002  0.4843 -0.0068  0.0727 -0.0243
                                            0.4992 -0.0089 -0.7138  0.0090  0.0024
                                           -0.0054 -0.0211 -0.0082  0.0118
                ( 60.95%)  -0.7807* H  22 s(100.00%)
                                            1.0000 -0.0076
   522. (0.03045) BD*( 1) C  21 - C  42  
                ( 50.01%)   0.7072* C  21 s( 27.49%)p 2.64( 72.46%)d 0.00(  0.04%)
                                           -0.0000  0.5244 -0.0005 -0.2100 -0.0471
                                            0.4781  0.0035  0.6696 -0.0360 -0.0041
                                           -0.0053  0.0153 -0.0047  0.0119
                ( 49.99%)  -0.7071* C  42 s( 25.39%)p 2.94( 74.57%)d 0.00(  0.04%)
                                            0.0002  0.5038 -0.0050  0.0510 -0.0421
                                           -0.5062  0.0206 -0.6958 -0.0224 -0.0031
                                           -0.0047  0.0170 -0.0059  0.0097
   523. (0.04504) BD*( 1) C  21 - C  53  
                ( 51.95%)   0.7207* C  21 s( 27.88%)p 2.58( 72.07%)d 0.00(  0.05%)
                                            0.0002  0.5278 -0.0168  0.7153  0.0068
                                           -0.4389 -0.0097  0.1234 -0.0329 -0.0144
                                            0.0072 -0.0031  0.0109 -0.0081
                ( 48.05%)  -0.6932* C  53 s( 24.76%)p 3.04( 75.20%)d 0.00(  0.04%)
                                            0.0001  0.4976 -0.0031 -0.7877  0.0128
                                            0.2747 -0.0203 -0.2319 -0.0408 -0.0122
                                            0.0073 -0.0035  0.0111 -0.0097
   524. (0.07688) BD*( 1) C  23 - C  33  
                ( 52.46%)   0.7243* C  23 s( 41.24%)p 1.42( 58.72%)d 0.00(  0.05%)
                                           -0.0003 -0.6405 -0.0461  0.0642 -0.0191
                                            0.1018  0.0054  0.7562 -0.0201 -0.0026
                                           -0.0059 -0.0029  0.0002 -0.0206
                ( 47.54%)  -0.6895* C  33 s( 22.29%)p 3.48( 77.65%)d 0.00(  0.06%)
                                            0.0001 -0.4721  0.0086 -0.0679 -0.0133
                                           -0.0791  0.0048 -0.8748 -0.0071 -0.0009
                                           -0.0015 -0.0049  0.0004 -0.0243
   525. (0.01752) BD*( 1) C  24 - H  25  
                ( 38.40%)   0.6197* C  24 s( 22.29%)p 3.48( 77.66%)d 0.00(  0.05%)
                                            0.0002 -0.4721  0.0074 -0.1974 -0.0138
                                           -0.1191 -0.0262 -0.8500  0.0099 -0.0008
                                           -0.0077 -0.0031  0.0005 -0.0217
                ( 61.60%)  -0.7848* H  25 s(100.00%)
                                           -1.0000  0.0044
   526. (0.01332) BD*( 1) C  24 - H  26  
                ( 38.16%)   0.6177* C  24 s( 22.44%)p 3.45( 77.50%)d 0.00(  0.05%)
                                            0.0001 -0.4737 -0.0065 -0.2899 -0.0081
                                           -0.7113  0.0079  0.4295 -0.0200 -0.0101
                                            0.0065  0.0164  0.0108  0.0013
                ( 61.84%)  -0.7864* H  26 s(100.00%)
                                           -1.0000  0.0021
   527. (0.01393) BD*( 1) C  24 - C  39  
                ( 50.12%)   0.7080* C  24 s( 27.76%)p 2.60( 72.20%)d 0.00(  0.04%)
                                            0.0002  0.5268  0.0016  0.4014  0.0325
                                           -0.6894  0.0160 -0.2902 -0.0130 -0.0109
                                           -0.0050  0.0109 -0.0099 -0.0057
                ( 49.88%)  -0.7062* C  39 s( 28.00%)p 2.57( 71.96%)d 0.00(  0.04%)
                                            0.0002  0.5291  0.0045 -0.3684  0.0293
                                            0.7059  0.0238  0.2900 -0.0087 -0.0138
                                           -0.0062  0.0107 -0.0066 -0.0055
   528. (0.03205) BD*( 1) C  24 - C  51  
                ( 50.29%)   0.7092* C  24 s( 27.36%)p 2.65( 72.60%)d 0.00(  0.04%)
                                            0.0003  0.5231  0.0020 -0.8452 -0.0099
                                           -0.0557  0.0298 -0.0870 -0.0025  0.0046
                                            0.0046 -0.0001  0.0162 -0.0098
                ( 49.71%)  -0.7050* C  51 s( 29.64%)p 2.37( 70.31%)d 0.00(  0.05%)
                                            0.0001  0.5444  0.0077  0.8237 -0.0013
                                            0.0700  0.0249  0.1380 -0.0038  0.0038
                                            0.0058 -0.0003  0.0183 -0.0091
   529. (0.07200) BD*( 1) C  27 - C  28  
                ( 49.84%)   0.7060* C  27 s( 29.14%)p 2.43( 70.81%)d 0.00(  0.04%)
                                            0.0003  0.5396 -0.0168 -0.7182  0.0063
                                            0.0583 -0.0086 -0.4344  0.0121 -0.0003
                                            0.0166  0.0006  0.0123 -0.0022
                ( 50.16%)  -0.7082* C  28 s( 26.45%)p 2.78( 73.50%)d 0.00(  0.05%)
                                            0.0003  0.5143 -0.0060  0.7218 -0.0163
                                           -0.0505 -0.0018  0.4594  0.0106 -0.0030
                                            0.0165 -0.0017  0.0140 -0.0028
   530. (0.05884) BD*( 1) C  27 - C  34  
                ( 50.08%)   0.7077* C  27 s( 27.61%)p 2.62( 72.34%)d 0.00(  0.05%)
                                           -0.0000  0.5254 -0.0055  0.6864 -0.0027
                                           -0.0872 -0.0304 -0.4926  0.0326 -0.0022
                                           -0.0188  0.0019  0.0118 -0.0007
                ( 49.92%)  -0.7065* C  34 s( 28.84%)p 2.47( 71.12%)d 0.00(  0.04%)
                                            0.0003  0.5370 -0.0018 -0.7250  0.0123
                                            0.0949 -0.0216  0.4193  0.0125 -0.0037
                                           -0.0158  0.0026  0.0127 -0.0009
   531. (0.04767) BD*( 1) C  28 - C  53  
                ( 50.14%)   0.7081* C  28 s( 28.31%)p 2.53( 71.64%)d 0.00(  0.05%)
                                            0.0000  0.5321 -0.0045  0.0655 -0.0047
                                            0.5525 -0.0209 -0.6374 -0.0114  0.0019
                                           -0.0036 -0.0181 -0.0075  0.0074
                ( 49.86%)  -0.7061* C  53 s( 27.04%)p 2.70( 72.92%)d 0.00(  0.04%)
                                            0.0002  0.5200  0.0018 -0.0534 -0.0003
                                           -0.5511 -0.0313  0.6491 -0.0158  0.0020
                                           -0.0037 -0.0168 -0.0068  0.0078
   532. (0.01943) BD*( 1) C  29 - H  30  
                ( 37.45%)   0.6120* C  29 s( 19.34%)p 4.17( 80.59%)d 0.00(  0.07%)
                                           -0.0003  0.4397 -0.0067  0.1258 -0.0034
                                            0.3450 -0.0014 -0.8192 -0.0006  0.0022
                                           -0.0048 -0.0147 -0.0022  0.0206
                ( 62.55%)  -0.7909* H  30 s(100.00%)
                                            1.0000 -0.0041
   533. (0.02290) BD*( 1) C  29 - C  36  
                ( 48.45%)   0.6961* C  29 s( 25.75%)p 2.88( 74.21%)d 0.00(  0.04%)
                                           -0.0000 -0.5074 -0.0032  0.5266 -0.0082
                                           -0.5381 -0.0251 -0.4178  0.0022  0.0146
                                            0.0103 -0.0090 -0.0013  0.0041
                ( 51.55%)  -0.7180* C  36 s( 26.41%)p 2.79( 73.55%)d 0.00(  0.04%)
                                           -0.0002 -0.5139  0.0028 -0.6091 -0.0131
                                            0.4862 -0.0140  0.3574  0.0062  0.0146
                                            0.0097 -0.0095  0.0002  0.0039
   534. (0.02616) BD*( 1) C  29 - C  53  
                ( 50.13%)   0.7081* C  29 s( 26.40%)p 2.79( 73.55%)d 0.00(  0.04%)
                                            0.0002  0.5139 -0.0025 -0.3701  0.0218
                                           -0.7660 -0.0009 -0.1040 -0.0203  0.0148
                                            0.0028  0.0051 -0.0092 -0.0091
                ( 49.87%)  -0.7062* C  53 s( 25.88%)p 2.86( 74.08%)d 0.00(  0.04%)
                                            0.0000  0.5087 -0.0035  0.4973  0.0154
                                            0.6716  0.0005  0.2031 -0.0307  0.0136
                                            0.0043  0.0072 -0.0078 -0.0085
   535. (0.02680) BD*( 1) C  31 - H  32  
                ( 37.05%)   0.6087* C  31 s( 25.55%)p 2.91( 74.38%)d 0.00(  0.07%)
                                            0.0004 -0.5055 -0.0048  0.2269 -0.0198
                                           -0.7234  0.0131 -0.4104  0.0027  0.0080
                                            0.0069 -0.0171  0.0160  0.0010
                ( 62.95%)  -0.7934* H  32 s(100.00%)
                                           -1.0000  0.0063
   536. (0.03092) BD*( 1) C  33 - C  39  
                ( 47.38%)   0.6883* C  33 s( 25.39%)p 2.94( 74.57%)d 0.00(  0.04%)
                                            0.0000 -0.5039 -0.0023 -0.3149 -0.0154
                                           -0.7179  0.0151  0.3613  0.0127 -0.0119
                                            0.0037  0.0088  0.0102  0.0069
                ( 52.62%)  -0.7254* C  39 s( 27.09%)p 2.69( 72.87%)d 0.00(  0.04%)
                                           -0.0006 -0.5204  0.0032  0.3189 -0.0137
                                            0.7047  0.0110 -0.3607  0.0037 -0.0115
                                            0.0063  0.0127  0.0076  0.0034
   537. (0.03495) BD*( 1) C  33 - C  44  
                ( 49.70%)   0.7050* C  33 s( 26.42%)p 2.78( 73.54%)d 0.00(  0.04%)
                                           -0.0001 -0.5140  0.0017  0.8263 -0.0095
                                            0.1016  0.0125  0.2038  0.0231 -0.0030
                                           -0.0048 -0.0002 -0.0169  0.0086
                ( 50.30%)  -0.7092* C  44 s( 26.24%)p 2.81( 73.71%)d 0.00(  0.04%)
                                           -0.0002 -0.5123  0.0018 -0.8343 -0.0027
                                           -0.0826  0.0057 -0.1821  0.0322 -0.0033
                                           -0.0099 -0.0017 -0.0161  0.0075
   538. (0.04175) BD*( 1) C  33 - C  48  
                ( 46.29%)   0.6804* C  33 s( 25.84%)p 2.87( 74.12%)d 0.00(  0.04%)
                                           -0.0001 -0.5082 -0.0123 -0.4611 -0.0004
                                            0.6835 -0.0069  0.2478  0.0035  0.0161
                                            0.0047 -0.0051  0.0050  0.0080
                ( 53.71%)  -0.7328* C  48 s( 30.23%)p 2.31( 69.73%)d 0.00(  0.04%)
                                           -0.0006 -0.5498  0.0062  0.4268  0.0026
                                           -0.6645  0.0058 -0.2712  0.0075  0.0147
                                            0.0057 -0.0097  0.0067  0.0056
   539. (0.02633) BD*( 1) C  34 - H  35  
                ( 38.30%)   0.6189* C  34 s( 22.75%)p 3.39( 77.18%)d 0.00(  0.06%)
                                            0.0003 -0.4767  0.0176 -0.6243  0.0126
                                            0.3033  0.0031 -0.5384  0.0060  0.0088
                                           -0.0200  0.0098 -0.0069 -0.0029
                ( 61.70%)  -0.7855* H  35 s(100.00%)
                                           -1.0000  0.0060
   540. (0.03292) BD*( 1) C  34 - C  44  
                ( 50.65%)   0.7117* C  34 s( 28.86%)p 2.46( 71.09%)d 0.00(  0.04%)
                                           -0.0001  0.5372  0.0064  0.2648  0.0032
                                            0.6988 -0.0268 -0.3889 -0.0236  0.0094
                                           -0.0042 -0.0149 -0.0101 -0.0032
                ( 49.35%)  -0.7025* C  44 s( 25.13%)p 2.98( 74.82%)d 0.00(  0.05%)
                                            0.0002  0.5013  0.0056 -0.3204  0.0004
                                           -0.7096 -0.0208  0.3751 -0.0284  0.0111
                                           -0.0064 -0.0146 -0.0098 -0.0027
   541. (0.01347) BD*( 1) C  36 - H  37  
                ( 38.43%)   0.6199* C  36 s( 23.42%)p 3.27( 76.53%)d 0.00(  0.05%)
                                            0.0001 -0.4840  0.0001 -0.2167  0.0049
                                           -0.1743 -0.0285 -0.8289  0.0081 -0.0016
                                           -0.0087 -0.0057  0.0007 -0.0195
                ( 61.57%)  -0.7847* H  37 s(100.00%)
                                           -1.0000  0.0023
   542. (0.01163) BD*( 1) C  36 - H  38  
                ( 38.20%)   0.6181* C  36 s( 22.69%)p 3.41( 77.26%)d 0.00(  0.05%)
                                            0.0001 -0.4763 -0.0065  0.0412 -0.0014
                                           -0.7662 -0.0054  0.4283 -0.0199  0.0017
                                           -0.0021  0.0173  0.0153  0.0008
                ( 61.80%)  -0.7861* H  38 s(100.00%)
                                           -1.0000  0.0016
   543. (0.01784) BD*( 1) C  36 - C  42  
                ( 50.71%)   0.7121* C  36 s( 27.32%)p 2.66( 72.63%)d 0.00(  0.04%)
                                            0.0003  0.5227 -0.0044 -0.7609 -0.0168
                                           -0.3811  0.0315 -0.0271  0.0093  0.0159
                                            0.0025  0.0018  0.0087 -0.0100
                ( 49.29%)  -0.7020* C  42 s( 25.38%)p 2.94( 74.58%)d 0.00(  0.04%)
                                            0.0000  0.5037 -0.0021  0.7239 -0.0201
                                            0.4607  0.0437  0.0847  0.0051  0.0138
                                            0.0008  0.0008  0.0116 -0.0104
   544. (0.01432) BD*( 1) C  39 - H  40  
                ( 37.32%)   0.6109* C  39 s( 23.08%)p 3.33( 76.87%)d 0.00(  0.05%)
                                            0.0001 -0.4804 -0.0044 -0.8647  0.0058
                                           -0.0341 -0.0078 -0.1387  0.0219 -0.0011
                                           -0.0075 -0.0002 -0.0194  0.0089
                ( 62.68%)  -0.7917* H  40 s(100.00%)
                                           -1.0000  0.0050
   545. (0.01660) BD*( 1) C  39 - H  41  
                ( 38.40%)   0.6197* C  39 s( 21.68%)p 3.61( 78.26%)d 0.00(  0.06%)
                                           -0.0003  0.4656 -0.0051 -0.1161  0.0264
                                           -0.0514  0.0107 -0.8750 -0.0013  0.0006
                                            0.0076  0.0035  0.0013  0.0221
                ( 61.60%)  -0.7848* H  41 s(100.00%)
                                            1.0000 -0.0036
   546. (0.01806) BD*( 1) C  42 - H  43  
                ( 37.51%)   0.6125* C  42 s( 22.79%)p 3.39( 77.16%)d 0.00(  0.05%)
                                           -0.0002  0.4772  0.0115 -0.6717  0.0122
                                            0.5553 -0.0081 -0.1088 -0.0041 -0.0187
                                            0.0041 -0.0030  0.0043 -0.0107
                ( 62.49%)  -0.7905* H  43 s(100.00%)
                                            1.0000 -0.0030
   547. (0.04290) BD*( 1) C  42 - C  46  
                ( 48.92%)   0.6994* C  42 s( 26.12%)p 2.83( 73.84%)d 0.00(  0.04%)
                                           -0.0001 -0.5111  0.0013  0.1408  0.0339
                                            0.4703 -0.0203 -0.7041 -0.0094 -0.0016
                                            0.0032  0.0165  0.0062 -0.0091
                ( 51.08%)  -0.7147* C  46 s( 28.79%)p 2.47( 71.17%)d 0.00(  0.04%)
                                           -0.0002 -0.5365  0.0063 -0.0966  0.0132
                                           -0.4642 -0.0133  0.6974 -0.0093 -0.0022
                                            0.0040  0.0153  0.0055 -0.0121
   548. (0.02069) BD*( 1) C  44 - H  45  
                ( 36.22%)   0.6018* C  44 s( 22.01%)p 3.54( 77.94%)d 0.00(  0.05%)
                                           -0.0003  0.4691  0.0071 -0.0880  0.0028
                                           -0.0909 -0.0028 -0.8737  0.0046  0.0001
                                            0.0043  0.0046 -0.0001  0.0215
                ( 63.78%)  -0.7986* H  45 s(100.00%)
                                            1.0000 -0.0052
   549. (0.03295) BD*( 1) C  46 - H  47  
                ( 39.59%)   0.6292* C  46 s( 23.39%)p 3.27( 76.55%)d 0.00(  0.06%)
                                            0.0002 -0.4832  0.0194 -0.3976  0.0043
                                           -0.3807  0.0166 -0.6798  0.0017 -0.0086
                                           -0.0161 -0.0150  0.0002 -0.0095
                ( 60.41%)  -0.7772* H  47 s(100.00%)
                                           -1.0000  0.0057
   550. (0.02782) BD*( 1) C  48 - H  49  
                ( 40.44%)   0.6360* C  48 s( 24.70%)p 3.05( 75.23%)d 0.00(  0.07%)
                                           -0.0001  0.4969 -0.0120 -0.2418  0.0232
                                           -0.7298 -0.0071  0.4003 -0.0200  0.0121
                                           -0.0068 -0.0163 -0.0142 -0.0021
                ( 59.56%)  -0.7717* H  49 s(100.00%)
                                            1.0000 -0.0030
   551. (0.01908) BD*( 1) C  48 - H  50  
                ( 39.41%)   0.6278* C  48 s( 23.55%)p 3.24( 76.39%)d 0.00(  0.06%)
                                           -0.0002  0.4853 -0.0024 -0.0945  0.0217
                                           -0.1103 -0.0159 -0.8613  0.0133  0.0006
                                            0.0047  0.0037 -0.0016  0.0246
                ( 60.59%)  -0.7784* H  50 s(100.00%)
                                            1.0000 -0.0032
   552. (0.03224) BD*( 1) C  51 - H  52  
                ( 39.06%)   0.6250* C  51 s( 22.40%)p 3.46( 77.53%)d 0.00(  0.07%)
                                           -0.0003  0.4728 -0.0215 -0.1775  0.0100
                                            0.1040  0.0017 -0.8561  0.0064 -0.0004
                                            0.0080 -0.0046 -0.0000  0.0247
                ( 60.94%)  -0.7806* H  52 s(100.00%)
                                            1.0000 -0.0068
   553. (0.01944) BD*( 1) C  53 - H  54  
                ( 37.25%)   0.6103* C  53 s( 22.06%)p 3.53( 77.88%)d 0.00(  0.06%)
                                            0.0003 -0.4696 -0.0087 -0.3576  0.0103
                                            0.4103 -0.0105  0.6945  0.0043  0.0083
                                            0.0130 -0.0154  0.0004 -0.0090
                ( 62.75%)  -0.7922* H  54 s(100.00%)
                                           -1.0000  0.0031
   554. (0.00922) BD*( 1) C  55 - H  56  
                ( 40.03%)   0.6327* C  55 s( 25.38%)p 2.94( 74.56%)d 0.00(  0.06%)
                                            0.0001 -0.5036 -0.0139  0.7548 -0.0121
                                            0.4027 -0.0108  0.1161 -0.0055 -0.0166
                                           -0.0049  0.0005 -0.0123  0.0126
                ( 59.97%)  -0.7744* H  56 s(100.00%)
                                           -1.0000  0.0010
   555. (0.02306) BD*( 1) C  55 - H  57  
                ( 40.46%)   0.6361* C  55 s( 26.60%)p 2.76( 73.34%)d 0.00(  0.06%)
                                           -0.0001 -0.5156  0.0122 -0.6315  0.0141
                                            0.5693  0.0118 -0.1003  0.0124  0.0194
                                           -0.0027  0.0043 -0.0027  0.0135
                ( 59.54%)  -0.7716* H  57 s(100.00%)
                                           -1.0000  0.0059
   556. (0.02151) BD*( 1) C  55 - H  58  
                ( 40.96%)   0.6400* C  55 s( 25.94%)p 2.85( 74.00%)d 0.00(  0.06%)
                                           -0.0000 -0.5092  0.0137 -0.1611  0.0113
                                           -0.5241  0.0168  0.6624  0.0134 -0.0052
                                            0.0056  0.0213  0.0055 -0.0087
                ( 59.04%)  -0.7684* H  58 s(100.00%)
                                           -1.0000  0.0049
   557. (0.00822) BD*( 1) C  59 - H  60  
                ( 39.69%)   0.6300* C  59 s( 25.39%)p 2.94( 74.54%)d 0.00(  0.06%)
                                            0.0001 -0.5038 -0.0110  0.1496 -0.0053
                                            0.4824 -0.0092  0.7001 -0.0091 -0.0054
                                           -0.0060 -0.0189  0.0027 -0.0137
                ( 60.31%)  -0.7766* H  60 s(100.00%)
                                           -1.0000  0.0009
   558. (0.01912) BD*( 1) C  59 - H  61  
                ( 40.20%)   0.6341* C  59 s( 26.84%)p 2.72( 73.10%)d 0.00(  0.06%)
                                           -0.0001 -0.5179  0.0134  0.4560 -0.0083
                                            0.2836  0.0210 -0.6649  0.0050 -0.0088
                                            0.0167  0.0099 -0.0047 -0.0108
                ( 59.80%)  -0.7733* H  61 s(100.00%)
                                           -1.0000  0.0042
   559. (0.01904) BD*( 1) C  59 - H  62  
                ( 40.44%)   0.6359* C  59 s( 26.53%)p 2.77( 73.41%)d 0.00(  0.06%)
                                           -0.0001 -0.5150  0.0089 -0.8373  0.0053
                                           -0.0168  0.0218 -0.1795  0.0081 -0.0014
                                           -0.0083 -0.0016 -0.0211  0.0089
                ( 59.56%)  -0.7718* H  62 s(100.00%)
                                           -1.0000  0.0036
   560. (0.00917) BD*( 1) C  63 - H  64  
                ( 40.03%)   0.6327* C  63 s( 25.36%)p 2.94( 74.58%)d 0.00(  0.06%)
                                           -0.0001  0.5034  0.0137 -0.8295  0.0166
                                           -0.1606 -0.0021  0.1778 -0.0059  0.0092
                                           -0.0066 -0.0038  0.0193 -0.0098
                ( 59.97%)  -0.7744* H  64 s(100.00%)
                                            1.0000 -0.0011
   561. (0.02319) BD*( 1) C  63 - H  65  
                ( 40.94%)   0.6398* C  63 s( 26.17%)p 2.82( 73.77%)d 0.00(  0.06%)
                                           -0.0001 -0.5113  0.0138 -0.0674  0.0185
                                           -0.6909 -0.0068  0.5052 -0.0136 -0.0035
                                            0.0008  0.0208  0.0125  0.0009
                ( 59.06%)  -0.7685* H  65 s(100.00%)
                                           -1.0000  0.0048
   562. (0.02247) BD*( 1) C  63 - H  66  
                ( 40.86%)   0.6393* C  63 s( 25.98%)p 2.85( 73.96%)d 0.00(  0.06%)
                                           -0.0001 -0.5095  0.0129 -0.4430  0.0193
                                           -0.1116 -0.0086 -0.7283 -0.0068 -0.0050
                                           -0.0180 -0.0040 -0.0061 -0.0144
                ( 59.14%)  -0.7690* H  66 s(100.00%)
                                           -1.0000  0.0051
   563. (0.02117) BD*( 1) C  67 - H  68  
                ( 40.75%)   0.6383* C  67 s( 26.08%)p 2.83( 73.86%)d 0.00(  0.06%)
                                           -0.0001 -0.5105  0.0141  0.4087  0.0034
                                            0.1261 -0.0241  0.7450 -0.0008 -0.0020
                                           -0.0166 -0.0065 -0.0060 -0.0157
                ( 59.25%)  -0.7697* H  68 s(100.00%)
                                           -1.0000  0.0046
   564. (0.02117) BD*( 1) C  67 - H  69  
                ( 40.62%)   0.6374* C  67 s( 26.37%)p 2.79( 73.57%)d 0.00(  0.06%)
                                           -0.0001 -0.5134  0.0110 -0.7904  0.0125
                                           -0.3049 -0.0184  0.1327 -0.0011 -0.0144
                                            0.0069  0.0002 -0.0156  0.0105
                ( 59.38%)  -0.7706* H  69 s(100.00%)
                                           -1.0000  0.0042
   565. (0.00879) BD*( 1) C  67 - H  70  
                ( 39.84%)   0.6312* C  67 s( 25.41%)p 2.93( 74.53%)d 0.00(  0.06%)
                                            0.0001 -0.5039 -0.0128  0.4508 -0.0098
                                           -0.5399  0.0116 -0.5004  0.0057  0.0127
                                            0.0126 -0.0170 -0.0002 -0.0012
                ( 60.16%)  -0.7756* H  70 s(100.00%)
                                           -1.0000  0.0010
   566. (0.00823) BD*( 1) C  71 - H  72  
                ( 39.08%)   0.6251* C  71 s( 23.72%)p 3.21( 76.23%)d 0.00(  0.05%)
                                           -0.0000 -0.4870  0.0029 -0.2291 -0.0065
                                            0.8139 -0.0010  0.2172 -0.0124  0.0084
                                            0.0034 -0.0096  0.0160  0.0086
                ( 60.92%)  -0.7805* H  72 s(100.00%)
                                           -1.0000  0.0019
   567. (0.00602) BD*( 1) C  71 - H  73  
                ( 39.52%)   0.6287* C  71 s( 23.24%)p 3.30( 76.70%)d 0.00(  0.05%)
                                            0.0000 -0.4821  0.0010  0.3080 -0.0118
                                            0.0170  0.0043 -0.8196 -0.0020 -0.0003
                                            0.0148 -0.0003 -0.0026 -0.0175
                ( 60.48%)  -0.7777* H  73 s(100.00%)
                                           -1.0000  0.0008
   568. (0.00868) BD*( 1) C  71 - H  74  
                ( 39.10%)   0.6253* C  71 s( 24.04%)p 3.16( 75.91%)d 0.00(  0.05%)
                                           -0.0000 -0.4903  0.0033 -0.7153 -0.0034
                                           -0.4971  0.0099  0.0092 -0.0105 -0.0190
                                            0.0012 -0.0001 -0.0058  0.0110
                ( 60.90%)  -0.7804* H  74 s(100.00%)
                                           -1.0000  0.0022


 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers)

         [Thresholds for printing:  angular deviation  >  1.0 degree]
                                    hybrid p-character > 25.0%
                                    orbital occupancy  >  0.10e

                                Line of Centers        Hybrid 1              Hybrid 2
                                ---------------  -------------------   ------------------
                NBO               Theta   Phi    Theta   Phi    Dev    Theta   Phi    Dev
 ========================================================================================
     1. BD (   1) O   1 - H   2   116.8  222.6   110.4  227.3   7.7      --     --    --
     2. BD (   1) O   1 - C  27   125.6   85.4   124.1   83.4   2.3     52.2  267.3   2.6
     3. BD (   1) O   3 - H   4    13.1   63.1    17.2   42.1   6.8      --     --    --
     4. BD (   1) O   3 - C  48    98.6  187.1   100.4  188.4   2.2     81.3    6.0   1.0
     5. BD (   1) O   5 - C  23   119.6  330.7   119.4  329.6   1.0     55.7  150.7   4.7
     6. BD (   1) O   5 - C  31   109.8  172.3   111.7  173.6   2.2     69.8  349.4   2.7
     8. BD (   1) O   6 - C  67   119.5   93.4   116.5   94.5   3.2      --     --    --
     9. BD (   1) O   7 - H   8   125.3  346.9   128.0  337.1   8.3      --     --    --
    10. BD (   1) O   7 - C  28    67.6   80.9    67.3   82.4   1.4    114.2  260.0   1.9
    12. BD (   1) O   9 - C  59    76.3  287.7    78.3  286.7   2.2      --     --    --
    14. BD (   1) O  10 - C  63    61.4  113.7    61.6  117.5   3.3      --     --    --
    15. BD (   1) O  11 - C  21    79.9   39.1    78.4   39.7   1.6      --     --    --
    16. BD (   1) O  11 - C  55   146.4  279.6   144.8  274.2   3.4      --     --    --
    17. BD (   1) O  12 - C  23   120.0  163.1   112.0  190.3  25.6     54.7  318.0  21.7
    18. BD (   2) O  12 - C  23   120.0  163.1   106.2   81.5  74.8     88.6   52.6  71.6
    19. BD (   1) N  13 - C  18    14.6  186.5    15.8  188.6   1.3      --     --    --
    20. BD (   1) N  13 - C  27   125.6  261.3     --     --    --      51.5   82.5   3.0
    21. BD (   1) N  13 - C  31   107.3   50.8   108.6   50.2   1.4     70.7  233.0   2.9
    22. BD (   1) C  14 - H  15   118.1  212.8   115.2  214.2   3.2      --     --    --
    24. BD (   1) C  14 - C  28   124.6  349.3   122.5  350.1   2.1      --     --    --
    25. BD (   1) C  14 - C  46    84.1  108.1    81.9  106.5   2.8     93.7  287.0   2.5
    26. BD (   1) C  17 - C  29   112.7  178.4   111.3  179.7   1.9     63.9  355.5   4.3
    27. BD (   1) C  17 - C  31     5.8  269.1     2.6  244.5   3.6    172.4   87.8   1.8
    28. BD (   1) C  17 - C  44   108.1  302.1   112.9  302.6   4.8     75.3  122.4   3.4
    29. BD (   1) C  17 - C  51   106.3   63.5   105.9   61.8   1.7     70.9  244.1   2.8
    32. BD (   1) C  18 - C  71    51.5  333.4    53.1  334.0   1.7      --     --    --
    33. BD (   1) C  21 - H  22   142.8   78.6   145.0   84.4   4.1      --     --    --
    34. BD (   1) C  21 - C  42    36.2  103.9    40.7  118.1   9.9    145.9  271.1   7.7
    35. BD (   1) C  21 - C  53    77.3  335.9    83.9  328.2  10.1    108.5  161.8   8.1
    36. BD (   1) C  23 - C  33   172.2  233.8   171.0  247.2   2.3      7.1   42.5   1.6
    37. BD (   1) C  24 - H  25    15.1   34.8    17.0   34.5   1.9      --     --    --
    38. BD (   1) C  24 - H  26   119.5   67.5   118.2   67.0   1.4      --     --    --
    39. BD (   1) C  24 - C  39   110.5  298.5   110.7  302.8   4.0     70.7  114.9   3.6
    40. BD (   1) C  24 - C  51    96.9  184.1    96.0  181.7   2.6     80.8    6.6   3.3
    41. BD (   1) C  27 - C  28   122.4  176.8   120.6  176.0   1.9     56.4  355.8   1.5
    42. BD (   1) C  27 - C  34   124.8  352.5   123.5  350.2   2.2     58.9  174.1   3.9
    43. BD (   1) C  28 - C  53   137.8   82.8   140.5   83.5   2.8     42.7  264.7   1.4
    44. BD (   1) C  29 - H  30   156.8   68.1   156.0   70.4   1.2      --     --    --
    45. BD (   1) C  29 - C  36    63.7  137.9    61.5  132.6   5.2    115.0  322.8   4.6
    46. BD (   1) C  29 - C  53   100.7  239.1    98.4  245.6   6.8     78.5   52.7   6.4
    47. BD (   1) C  31 - H  32    62.4  106.1    61.1  106.3   1.2      --     --    --
    48. BD (   1) C  33 - C  39   114.7   65.7   115.7   64.8   1.2     65.3  246.9   1.1
    49. BD (   1) C  33 - C  44   102.7  186.4   105.4  187.9   3.0     79.9    5.3   2.9
    50. BD (   1) C  33 - C  48   107.5  305.0     --     --    --      71.5  123.1   2.1
    51. BD (   1) C  34 - H  35    48.4  334.2    52.1  333.4   3.8      --     --    --
    52. BD (   1) C  34 - C  44   116.0   67.3   119.7   68.3   3.8     66.5  246.3   2.6
    53. BD (   1) C  36 - H  37    18.7   41.7    19.7   43.7   1.2      --     --    --
    55. BD (   1) C  36 - C  42    93.1  209.1    91.2  204.2   5.2     84.1   35.6   7.1
    56. BD (   1) C  39 - H  40    80.7    1.7    82.3    2.8   1.9      --     --    --
    57. BD (   1) C  39 - H  41   171.3  209.2   173.6  204.4   2.4      --     --    --
    59. BD (   1) C  42 - C  46    34.7  253.5    34.1  248.8   2.7    144.8   80.1   3.8
    61. BD (   1) C  46 - H  47    40.7   41.9    38.3   42.8   2.4      --     --    --
    62. BD (   1) C  48 - H  49    63.0  249.2    63.7  253.5   3.8      --     --    --
    63. BD (   1) C  48 - H  50   169.3  220.8   170.2  240.0   3.5      --     --    --
    64. BD (   1) C  51 - H  52   169.2  157.4   166.9  147.8   3.0      --     --    --
    65. BD (   1) C  53 - H  54   141.6  311.1   142.8  311.0   1.3      --     --    --
    66. BD (   1) C  55 - H  56    98.3  208.6    97.5  207.8   1.1      --     --    --
    67. BD (   1) C  55 - H  57    85.2  316.8    84.1  316.7   1.1      --     --    --
    68. BD (   1) C  55 - H  58   142.6   72.1   141.9   73.5   1.1      --     --    --
    70. BD (   1) C  59 - H  61    38.9  216.1    39.4  214.2   1.3      --     --    --
    71. BD (   1) C  59 - H  62    77.7  358.7    78.4  359.7   1.2      --     --    --
    72. BD (   1) C  63 - H  64    77.9  190.2    78.3  191.3   1.1      --     --    --
    73. BD (   1) C  63 - H  65   123.5   86.2   125.1   86.0   1.6      --     --    --
    74. BD (   1) C  63 - H  66    31.2   18.5    30.9   15.8   1.4      --     --    --
    76. BD (   1) C  67 - H  69    99.9   23.6    98.9   22.6   1.5      --     --    --
    78. BD (   1) C  71 - H  72   104.9  285.4   103.6  286.2   1.5      --     --    --
    79. BD (   1) C  71 - H  73    21.0  182.7    19.9  184.1   1.3      --     --    --
    80. BD (   1) C  71 - H  74    90.8   34.8    89.9   34.1   1.1      --     --    --
   116. LP (   1) O   1             --     --     44.5  331.9   --       --     --    --
   117. LP (   2) O   1             --     --     51.1  149.7   --       --     --    --
   118. LP (   1) O   3             --     --    130.9    2.5   --       --     --    --
   119. LP (   2) O   3             --     --     81.1  277.8   --       --     --    --
   120. LP (   1) O   5             --     --     12.7   64.6   --       --     --    --
   121. LP (   2) O   5             --     --    105.6   73.4   --       --     --    --
   122. LP (   1) O   6             --     --     23.5  195.1   --       --     --    --
   123. LP (   2) O   6             --     --    114.0  197.8   --       --     --    --
   124. LP (   1) O   7             --     --     90.5  213.2   --       --     --    --
   125. LP (   2) O   7             --     --     37.9  310.3   --       --     --    --
   126. LP (   1) O   9             --     --    165.0   94.0   --       --     --    --
   127. LP (   2) O   9             --     --     83.6  188.6   --       --     --    --
   128. LP (   1) O  10             --     --    102.6  233.7   --       --     --    --
   129. LP (   2) O  10             --     --     28.6  300.4   --       --     --    --
   130. LP (   1) O  11             --     --     53.7  186.5   --       --     --    --
   131. LP (   2) O  11             --     --    121.2  122.7   --       --     --    --
   132. LP (   1) O  12             --     --     51.5  345.4   --       --     --    --
   133. LP (   2) O  12             --     --    144.8  324.8   --       --     --    --
   134. LP (   1) N  13             --     --    107.7  151.4   --       --     --    --
   494. BD*(   1) O   5 - C  31   109.8  172.3   111.7  173.6   2.2     69.8  349.4   2.7
   506. BD*(   2) O  12 - C  23   120.0  163.1   106.2   81.5  74.8     88.6   52.6  71.6


 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis

     Threshold for printing:   0.50 kcal/mol
                                                                              E(2)  E(j)-E(i) F(i,j)
         Donor NBO (i)                     Acceptor NBO (j)                 kcal/mol   a.u.    a.u. 
 ===================================================================================================

 within unit  1
   1. BD (   1) O   1 - H   2        /289. RY*(   1) C  27                    2.10    1.76    0.054
   1. BD (   1) O   1 - H   2        /508. BD*(   1) N  13 - C  27            3.57    1.25    0.060
   1. BD (   1) O   1 - H   2        /529. BD*(   1) C  27 - C  28            0.50    1.23    0.023
   1. BD (   1) O   1 - H   2        /530. BD*(   1) C  27 - C  34            0.55    1.24    0.024
   1. BD (   1) O   1 - H   2        /531. BD*(   1) C  28 - C  53            0.66    1.28    0.026
   2. BD (   1) O   1 - C  27        /289. RY*(   1) C  27                    0.70    1.92    0.033
   2. BD (   1) O   1 - C  27        /298. RY*(   1) C  28                    0.64    1.97    0.032
   2. BD (   1) O   1 - C  27        /509. BD*(   1) N  13 - C  31            1.32    1.48    0.040
   2. BD (   1) O   1 - C  27        /529. BD*(   1) C  27 - C  28            0.56    1.40    0.025
   2. BD (   1) O   1 - C  27        /530. BD*(   1) C  27 - C  34            0.72    1.40    0.029
   2. BD (   1) O   1 - C  27        /531. BD*(   1) C  28 - C  53            1.51    1.44    0.042
   2. BD (   1) O   1 - C  27        /540. BD*(   1) C  34 - C  44            1.71    1.41    0.044
   3. BD (   1) O   3 - H   4        /398. RY*(   1) C  48                    0.99    1.61    0.036
   3. BD (   1) O   3 - H   4        /399. RY*(   2) C  48                    0.73    1.78    0.032
   3. BD (   1) O   3 - H   4        /403. RY*(   6) C  48                    0.97    2.78    0.047
   3. BD (   1) O   3 - H   4        /551. BD*(   1) C  48 - H  50            3.57    1.32    0.061
   4. BD (   1) O   3 - C  48        /537. BD*(   1) C  33 - C  44            1.83    1.39    0.045
   4. BD (   1) O   3 - C  48        /538. BD*(   1) C  33 - C  48            0.51    1.38    0.024
   5. BD (   1) O   5 - C  23        /270. RY*(   2) C  23                    0.67    2.30    0.035
   5. BD (   1) O   5 - C  23        /317. RY*(   1) C  31                    2.57    2.09    0.065
   5. BD (   1) O   5 - C  23        /327. RY*(   1) C  33                    0.76    2.18    0.036
   5. BD (   1) O   5 - C  23        /538. BD*(   1) C  33 - C  48            0.82    1.51    0.032
   6. BD (   1) O   5 - C  31        /270. RY*(   2) C  23                    1.94    2.13    0.057
   6. BD (   1) O   5 - C  31        /273. RY*(   5) C  23                    0.61    2.07    0.032
   6. BD (   1) O   5 - C  31        /275. RY*(   7) C  23                    0.50    3.20    0.036
   6. BD (   1) O   5 - C  31        /505. BD*(   1) O  12 - C  23            2.99    1.50    0.060
   6. BD (   1) O   5 - C  31        /506. BD*(   2) O  12 - C  23            1.51    1.03    0.037
   6. BD (   1) O   5 - C  31        /514. BD*(   1) C  17 - C  29            1.84    1.35    0.045
   7. BD (   1) O   6 - C  51        /239. RY*(   1) C  17                    0.80    2.05    0.036
   7. BD (   1) O   6 - C  51        /467. RY*(   3) C  67                    1.10    2.10    0.043
   7. BD (   1) O   6 - C  51        /516. BD*(   1) C  17 - C  44            2.02    1.38    0.047
   7. BD (   1) O   6 - C  51        /517. BD*(   1) C  17 - C  51            0.54    1.37    0.025
   7. BD (   1) O   6 - C  51        /527. BD*(   1) C  24 - C  39            1.42    1.43    0.040
   7. BD (   1) O   6 - C  51        /565. BD*(   1) C  67 - H  70            1.12    1.47    0.036
   8. BD (   1) O   6 - C  67        /239. RY*(   1) C  17                    0.73    2.04    0.034
   8. BD (   1) O   6 - C  67        /409. RY*(   1) C  51                    1.16    2.00    0.043
   8. BD (   1) O   6 - C  67        /517. BD*(   1) C  17 - C  51            2.17    1.36    0.049
   9. BD (   1) O   7 - H   8        /298. RY*(   1) C  28                    2.37    1.81    0.059
   9. BD (   1) O   7 - H   8        /303. RY*(   6) C  28                    0.72    2.95    0.041
   9. BD (   1) O   7 - H   8        /512. BD*(   1) C  14 - C  28            3.11    1.29    0.057
  10. BD (   1) O   7 - C  28        /508. BD*(   1) N  13 - C  27            2.44    1.37    0.052
  10. BD (   1) O   7 - C  28        /513. BD*(   1) C  14 - C  46            1.84    1.43    0.046
  10. BD (   1) O   7 - C  28        /531. BD*(   1) C  28 - C  53            0.68    1.40    0.028
  10. BD (   1) O   7 - C  28        /534. BD*(   1) C  29 - C  53            1.52    1.39    0.041
  11. BD (   1) O   9 - C  34        /378. RY*(   1) C  44                    0.68    2.14    0.034
  11. BD (   1) O   9 - C  34        /442. RY*(   2) C  59                    1.70    1.76    0.049
  11. BD (   1) O   9 - C  34        /508. BD*(   1) N  13 - C  27            1.56    1.39    0.042
  11. BD (   1) O   9 - C  34        /516. BD*(   1) C  17 - C  44            0.86    1.40    0.031
  11. BD (   1) O   9 - C  34        /557. BD*(   1) C  59 - H  60            0.90    1.48    0.033
  12. BD (   1) O   9 - C  59        /336. RY*(   1) C  34                    2.03    2.05    0.058
  12. BD (   1) O   9 - C  59        /540. BD*(   1) C  34 - C  44            1.62    1.36    0.042
  13. BD (   1) O  10 - C  46        /368. RY*(   1) C  42                    0.65    1.99    0.032
  13. BD (   1) O  10 - C  46        /455. RY*(   3) C  63                    1.12    1.97    0.042
  13. BD (   1) O  10 - C  46        /512. BD*(   1) C  14 - C  28            2.07    1.39    0.048
  13. BD (   1) O  10 - C  46        /543. BD*(   1) C  36 - C  42            0.99    1.39    0.033
  13. BD (   1) O  10 - C  46        /560. BD*(   1) C  63 - H  64            1.34    1.45    0.039
  14. BD (   1) O  10 - C  63        /388. RY*(   1) C  46                    1.27    1.90    0.044
  14. BD (   1) O  10 - C  63        /389. RY*(   2) C  46                    0.83    2.02    0.037
  14. BD (   1) O  10 - C  63        /513. BD*(   1) C  14 - C  46            1.90    1.40    0.046
  15. BD (   1) O  11 - C  21        /430. RY*(   2) C  55                    1.65    1.70    0.047
  15. BD (   1) O  11 - C  21        /534. BD*(   1) C  29 - C  53            0.81    1.41    0.030
  15. BD (   1) O  11 - C  21        /543. BD*(   1) C  36 - C  42            1.01    1.43    0.034
  15. BD (   1) O  11 - C  21        /554. BD*(   1) C  55 - H  56            1.16    1.49    0.037
  16. BD (   1) O  11 - C  55        /259. RY*(   1) C  21                    0.95    1.92    0.038
  16. BD (   1) O  11 - C  55        /262. RY*(   4) C  21                    0.65    2.21    0.034
  16. BD (   1) O  11 - C  55        /503. BD*(   1) O  11 - C  21            0.52    1.33    0.024
  16. BD (   1) O  11 - C  55        /522. BD*(   1) C  21 - C  42            2.74    1.38    0.055
  17. BD (   1) O  12 - C  23        /269. RY*(   1) C  23                    1.68    1.73    0.048
  17. BD (   1) O  12 - C  23        /327. RY*(   1) C  33                    0.74    2.24    0.036
  17. BD (   1) O  12 - C  23        /494. BD*(   1) O   5 - C  31            1.68    1.39    0.045
  17. BD (   1) O  12 - C  23        /524. BD*(   1) C  23 - C  33            1.57    1.56    0.045
  18. BD (   2) O  12 - C  23        /494. BD*(   1) O   5 - C  31            0.87    0.84    0.025
  18. BD (   2) O  12 - C  23        /506. BD*(   2) O  12 - C  23            0.73    0.70    0.021
  18. BD (   2) O  12 - C  23        /524. BD*(   1) C  23 - C  33            0.51    1.01    0.021
  18. BD (   2) O  12 - C  23        /536. BD*(   1) C  33 - C  39            1.06    1.02    0.029
  18. BD (   2) O  12 - C  23        /537. BD*(   1) C  33 - C  44            1.02    1.01    0.029
  19. BD (   1) N  13 - C  18        /289. RY*(   1) C  27                    0.65    1.75    0.030
  19. BD (   1) N  13 - C  18        /290. RY*(   2) C  27                    0.52    1.80    0.027
  19. BD (   1) N  13 - C  18        /317. RY*(   1) C  31                    1.34    1.83    0.044
  19. BD (   1) N  13 - C  18        /478. RY*(   2) C  71                    0.56    1.63    0.027
  19. BD (   1) N  13 - C  18        /490. BD*(   1) O   1 - C  27            0.99    1.19    0.031
  19. BD (   1) N  13 - C  18        /508. BD*(   1) N  13 - C  27            2.62    1.24    0.051
  19. BD (   1) N  13 - C  18        /509. BD*(   1) N  13 - C  31            2.90    1.30    0.055
  19. BD (   1) N  13 - C  18        /515. BD*(   1) C  17 - C  31            2.24    1.24    0.047
  19. BD (   1) N  13 - C  18        /530. BD*(   1) C  27 - C  34            1.11    1.23    0.033
  19. BD (   1) N  13 - C  18        /567. BD*(   1) C  71 - H  73            1.19    1.33    0.036
  20. BD (   1) N  13 - C  27        /248. RY*(   1) C  18                    1.15    1.85    0.041
  20. BD (   1) N  13 - C  27        /300. RY*(   3) C  28                    0.89    1.90    0.037
  20. BD (   1) N  13 - C  27        /318. RY*(   2) C  31                    2.16    1.77    0.055
  20. BD (   1) N  13 - C  27        /338. RY*(   3) C  34                    0.65    1.84    0.031
  20. BD (   1) N  13 - C  27        /489. BD*(   1) O   1 - H   2            1.36    1.30    0.037
  20. BD (   1) N  13 - C  27        /498. BD*(   1) O   7 - C  28            1.75    1.19    0.041
  20. BD (   1) N  13 - C  27        /499. BD*(   1) O   9 - C  34            2.34    1.19    0.047
  20. BD (   1) N  13 - C  27        /507. BD*(   1) N  13 - C  18            2.40    1.27    0.049
  20. BD (   1) N  13 - C  27        /509. BD*(   1) N  13 - C  31            3.11    1.33    0.058
  20. BD (   1) N  13 - C  27        /529. BD*(   1) C  27 - C  28            1.19    1.25    0.035
  20. BD (   1) N  13 - C  27        /530. BD*(   1) C  27 - C  34            0.62    1.25    0.025
  20. BD (   1) N  13 - C  27        /535. BD*(   1) C  31 - H  32            1.03    1.37    0.034
  21. BD (   1) N  13 - C  31        /157. RY*(   3) O   5                    0.80    2.25    0.038
  21. BD (   1) N  13 - C  31        /240. RY*(   2) C  17                    1.10    2.04    0.042
  21. BD (   1) N  13 - C  31        /248. RY*(   1) C  18                    1.36    1.90    0.045
  21. BD (   1) N  13 - C  31        /289. RY*(   1) C  27                    1.11    1.82    0.040
  21. BD (   1) N  13 - C  31        /290. RY*(   2) C  27                    0.92    1.86    0.037
  21. BD (   1) N  13 - C  31        /490. BD*(   1) O   1 - C  27            1.16    1.25    0.034
  21. BD (   1) N  13 - C  31        /493. BD*(   1) O   5 - C  23            0.64    1.35    0.027
  21. BD (   1) N  13 - C  31        /507. BD*(   1) N  13 - C  18            2.84    1.31    0.055
  21. BD (   1) N  13 - C  31        /508. BD*(   1) N  13 - C  27            3.04    1.30    0.057
  21. BD (   1) N  13 - C  31        /515. BD*(   1) C  17 - C  31            1.57    1.31    0.041
  21. BD (   1) N  13 - C  31        /517. BD*(   1) C  17 - C  51            1.71    1.30    0.042
  21. BD (   1) N  13 - C  31        /518. BD*(   1) C  18 - H  19            0.68    1.41    0.028
  22. BD (   1) C  14 - H  15        /299. RY*(   2) C  28                    0.52    1.67    0.026
  22. BD (   1) C  14 - H  15        /390. RY*(   3) C  46                    0.52    1.66    0.026
  22. BD (   1) C  14 - H  15        /498. BD*(   1) O   7 - C  28            3.40    0.92    0.050
  22. BD (   1) C  14 - H  15        /501. BD*(   1) O  10 - C  46            2.64    0.96    0.045
  22. BD (   1) C  14 - H  15        /512. BD*(   1) C  14 - C  28            0.87    1.02    0.027
  22. BD (   1) C  14 - H  15        /513. BD*(   1) C  14 - C  46            0.73    1.05    0.025
  22. BD (   1) C  14 - H  15        /529. BD*(   1) C  27 - C  28            4.08    0.97    0.057
  22. BD (   1) C  14 - H  15        /549. BD*(   1) C  46 - H  47            3.77    1.08    0.057
  23. BD (   1) C  14 - H  16        /389. RY*(   2) C  46                    0.55    1.68    0.027
  23. BD (   1) C  14 - H  16        /510. BD*(   1) C  14 - H  15            0.57    1.11    0.023
  23. BD (   1) C  14 - H  16        /512. BD*(   1) C  14 - C  28            0.81    1.04    0.026
  23. BD (   1) C  14 - H  16        /513. BD*(   1) C  14 - C  46            0.78    1.06    0.026
  23. BD (   1) C  14 - H  16        /518. BD*(   1) C  18 - H  19            0.60    1.12    0.023
  23. BD (   1) C  14 - H  16        /531. BD*(   1) C  28 - C  53            3.79    1.03    0.056
  23. BD (   1) C  14 - H  16        /547. BD*(   1) C  42 - C  46            3.79    1.03    0.056
  24. BD (   1) C  14 - C  28        /174. RY*(   2) O   7                    1.11    2.18    0.044
  24. BD (   1) C  14 - C  28        /289. RY*(   1) C  27                    1.66    1.64    0.047
  24. BD (   1) C  14 - C  28        /290. RY*(   2) C  27                    0.75    1.68    0.032
  24. BD (   1) C  14 - C  28        /388. RY*(   1) C  46                    1.56    1.68    0.046
  24. BD (   1) C  14 - C  28        /419. RY*(   1) C  53                    1.38    1.90    0.046
  24. BD (   1) C  14 - C  28        /497. BD*(   1) O   7 - H   8            2.35    1.17    0.047
  24. BD (   1) C  14 - C  28        /501. BD*(   1) O  10 - C  46            2.07    1.09    0.042
  24. BD (   1) C  14 - C  28        /510. BD*(   1) C  14 - H  15            0.89    1.23    0.030
  24. BD (   1) C  14 - C  28        /511. BD*(   1) C  14 - H  16            1.03    1.23    0.032
  24. BD (   1) C  14 - C  28        /513. BD*(   1) C  14 - C  46            1.57    1.18    0.039
  24. BD (   1) C  14 - C  28        /529. BD*(   1) C  27 - C  28            2.46    1.11    0.047
  24. BD (   1) C  14 - C  28        /530. BD*(   1) C  27 - C  34            2.62    1.11    0.048
  24. BD (   1) C  14 - C  28        /531. BD*(   1) C  28 - C  53            2.60    1.15    0.049
  24. BD (   1) C  14 - C  28        /553. BD*(   1) C  53 - H  54            1.59    1.22    0.040
  25. BD (   1) C  14 - C  46        /193. RY*(   2) O  10                    1.20    2.10    0.045
  25. BD (   1) C  14 - C  46        /298. RY*(   1) C  28                    1.38    1.68    0.043
  25. BD (   1) C  14 - C  46        /369. RY*(   2) C  42                    0.76    1.66    0.032
  25. BD (   1) C  14 - C  46        /498. BD*(   1) O   7 - C  28            1.85    1.06    0.040
  25. BD (   1) C  14 - C  46        /502. BD*(   1) O  10 - C  63            2.77    1.11    0.050
  25. BD (   1) C  14 - C  46        /510. BD*(   1) C  14 - H  15            0.92    1.23    0.030
  25. BD (   1) C  14 - C  46        /511. BD*(   1) C  14 - H  16            1.08    1.23    0.033
  25. BD (   1) C  14 - C  46        /512. BD*(   1) C  14 - C  28            1.71    1.16    0.040
  25. BD (   1) C  14 - C  46        /546. BD*(   1) C  42 - H  43            1.52    1.24    0.039
  25. BD (   1) C  14 - C  46        /547. BD*(   1) C  42 - C  46            1.69    1.15    0.040
  25. BD (   1) C  14 - C  46        /549. BD*(   1) C  46 - H  47            1.11    1.22    0.033
  26. BD (   1) C  17 - C  29        /318. RY*(   2) C  31                    0.95    1.63    0.035
  26. BD (   1) C  17 - C  29        /346. RY*(   1) C  36                    0.60    1.83    0.030
  26. BD (   1) C  17 - C  29        /347. RY*(   2) C  36                    0.53    1.51    0.025
  26. BD (   1) C  17 - C  29        /378. RY*(   1) C  44                    0.56    1.87    0.029
  26. BD (   1) C  17 - C  29        /379. RY*(   2) C  44                    0.94    1.72    0.036
  26. BD (   1) C  17 - C  29        /409. RY*(   1) C  51                    0.50    1.76    0.027
  26. BD (   1) C  17 - C  29        /410. RY*(   2) C  51                    1.13    1.69    0.039
  26. BD (   1) C  17 - C  29        /494. BD*(   1) O   5 - C  31            3.75    0.96    0.055
  26. BD (   1) C  17 - C  29        /515. BD*(   1) C  17 - C  31            2.66    1.13    0.049
  26. BD (   1) C  17 - C  29        /516. BD*(   1) C  17 - C  44            2.76    1.13    0.050
  26. BD (   1) C  17 - C  29        /517. BD*(   1) C  17 - C  51            2.63    1.12    0.048
  26. BD (   1) C  17 - C  29        /523. BD*(   1) C  21 - C  53            0.92    1.13    0.029
  26. BD (   1) C  17 - C  29        /528. BD*(   1) C  24 - C  51            2.82    1.17    0.051
  26. BD (   1) C  17 - C  29        /532. BD*(   1) C  29 - H  30            1.03    1.20    0.032
  26. BD (   1) C  17 - C  29        /533. BD*(   1) C  29 - C  36            1.79    1.13    0.040
  26. BD (   1) C  17 - C  29        /534. BD*(   1) C  29 - C  53            2.14    1.14    0.044
  26. BD (   1) C  17 - C  29        /537. BD*(   1) C  33 - C  44            2.26    1.13    0.045
  26. BD (   1) C  17 - C  29        /543. BD*(   1) C  36 - C  42            0.74    1.16    0.026
  27. BD (   1) C  17 - C  31        /155. RY*(   1) O   5                    0.98    2.27    0.042
  27. BD (   1) C  17 - C  31        /220. RY*(   2) N  13                    0.65    2.33    0.035
  27. BD (   1) C  17 - C  31        /307. RY*(   1) C  29                    1.38    1.87    0.046
  27. BD (   1) C  17 - C  31        /378. RY*(   1) C  44                    0.77    1.91    0.035
  27. BD (   1) C  17 - C  31        /381. RY*(   4) C  44                    0.83    1.91    0.036
  27. BD (   1) C  17 - C  31        /409. RY*(   1) C  51                    1.63    1.79    0.049
  27. BD (   1) C  17 - C  31        /507. BD*(   1) N  13 - C  18            3.75    1.16    0.059
  27. BD (   1) C  17 - C  31        /509. BD*(   1) N  13 - C  31            1.62    1.22    0.040
  27. BD (   1) C  17 - C  31        /514. BD*(   1) C  17 - C  29            2.28    1.17    0.046
  27. BD (   1) C  17 - C  31        /516. BD*(   1) C  17 - C  44            2.29    1.16    0.046
  27. BD (   1) C  17 - C  31        /517. BD*(   1) C  17 - C  51            1.97    1.15    0.042
  27. BD (   1) C  17 - C  31        /532. BD*(   1) C  29 - H  30            1.03    1.24    0.032
  27. BD (   1) C  17 - C  31        /535. BD*(   1) C  31 - H  32            1.63    1.26    0.041
  27. BD (   1) C  17 - C  31        /548. BD*(   1) C  44 - H  45            3.07    1.24    0.055
  27. BD (   1) C  17 - C  31        /552. BD*(   1) C  51 - H  52            1.31    1.22    0.036
  28. BD (   1) C  17 - C  44        /308. RY*(   2) C  29                    1.78    1.70    0.050
  28. BD (   1) C  17 - C  44        /319. RY*(   3) C  31                    0.87    1.72    0.035
  28. BD (   1) C  17 - C  44        /328. RY*(   2) C  33                    0.94    1.76    0.037
  28. BD (   1) C  17 - C  44        /329. RY*(   3) C  33                    0.65    1.80    0.031
  28. BD (   1) C  17 - C  44        /339. RY*(   4) C  34                    0.50    1.88    0.028
  28. BD (   1) C  17 - C  44        /494. BD*(   1) O   5 - C  31            0.84    0.96    0.026
  28. BD (   1) C  17 - C  44        /495. BD*(   1) O   6 - C  51            2.31    1.08    0.045
  28. BD (   1) C  17 - C  44        /499. BD*(   1) O   9 - C  34            1.25    1.06    0.033
  28. BD (   1) C  17 - C  44        /514. BD*(   1) C  17 - C  29            2.77    1.14    0.050
  28. BD (   1) C  17 - C  44        /515. BD*(   1) C  17 - C  31            1.75    1.13    0.040
  28. BD (   1) C  17 - C  44        /517. BD*(   1) C  17 - C  51            2.23    1.12    0.045
  28. BD (   1) C  17 - C  44        /533. BD*(   1) C  29 - C  36            2.54    1.14    0.048
  28. BD (   1) C  17 - C  44        /535. BD*(   1) C  31 - H  32            3.10    1.23    0.055
  28. BD (   1) C  17 - C  44        /537. BD*(   1) C  33 - C  44            2.59    1.13    0.049
  28. BD (   1) C  17 - C  44        /538. BD*(   1) C  33 - C  48            2.83    1.13    0.051
  28. BD (   1) C  17 - C  44        /539. BD*(   1) C  34 - H  35            0.60    1.18    0.024
  28. BD (   1) C  17 - C  44        /540. BD*(   1) C  34 - C  44            1.57    1.12    0.038
  28. BD (   1) C  17 - C  44        /548. BD*(   1) C  44 - H  45            1.27    1.21    0.035
  29. BD (   1) C  17 - C  51        /164. RY*(   1) O   6                    0.54    2.11    0.030
  29. BD (   1) C  17 - C  51        /165. RY*(   2) O   6                    0.88    2.13    0.039
  29. BD (   1) C  17 - C  51        /278. RY*(   1) C  24                    1.34    1.83    0.045
  29. BD (   1) C  17 - C  51        /307. RY*(   1) C  29                    1.45    1.84    0.046
  29. BD (   1) C  17 - C  51        /308. RY*(   2) C  29                    0.91    1.70    0.036
  29. BD (   1) C  17 - C  51        /317. RY*(   1) C  31                    0.68    1.71    0.031
  29. BD (   1) C  17 - C  51        /319. RY*(   3) C  31                    0.57    1.72    0.028
  29. BD (   1) C  17 - C  51        /378. RY*(   1) C  44                    0.51    1.88    0.028
  29. BD (   1) C  17 - C  51        /379. RY*(   2) C  44                    0.54    1.72    0.027
  29. BD (   1) C  17 - C  51        /496. BD*(   1) O   6 - C  67            2.81    1.10    0.050
  29. BD (   1) C  17 - C  51        /509. BD*(   1) N  13 - C  31            2.81    1.19    0.052
  29. BD (   1) C  17 - C  51        /514. BD*(   1) C  17 - C  29            3.04    1.14    0.053
  29. BD (   1) C  17 - C  51        /515. BD*(   1) C  17 - C  31            2.26    1.13    0.045
  29. BD (   1) C  17 - C  51        /516. BD*(   1) C  17 - C  44            2.66    1.13    0.049
  29. BD (   1) C  17 - C  51        /526. BD*(   1) C  24 - H  26            1.65    1.21    0.040
  29. BD (   1) C  17 - C  51        /528. BD*(   1) C  24 - C  51            1.94    1.17    0.043
  29. BD (   1) C  17 - C  51        /534. BD*(   1) C  29 - C  53            3.03    1.14    0.053
  29. BD (   1) C  17 - C  51        /540. BD*(   1) C  34 - C  44            2.22    1.12    0.045
  29. BD (   1) C  17 - C  51        /552. BD*(   1) C  51 - H  52            0.64    1.19    0.025
  30. BD (   1) C  18 - H  19        /477. RY*(   1) C  71                    0.98    1.53    0.035
  30. BD (   1) C  18 - H  19        /509. BD*(   1) N  13 - C  31            3.97    1.09    0.059
  30. BD (   1) C  18 - H  19        /511. BD*(   1) C  14 - H  16            0.51    1.12    0.021
  30. BD (   1) C  18 - H  19        /568. BD*(   1) C  71 - H  74            3.44    1.13    0.056
  31. BD (   1) C  18 - H  20        /477. RY*(   1) C  71                    0.67    1.52    0.029
  31. BD (   1) C  18 - H  20        /508. BD*(   1) N  13 - C  27            4.21    1.01    0.059
  31. BD (   1) C  18 - H  20        /566. BD*(   1) C  71 - H  72            3.45    1.12    0.056
  32. BD (   1) C  18 - C  71        /219. RY*(   1) N  13                    1.05    1.90    0.040
  32. BD (   1) C  18 - C  71        /507. BD*(   1) N  13 - C  18            0.68    1.13    0.025
  32. BD (   1) C  18 - C  71        /508. BD*(   1) N  13 - C  27            0.76    1.13    0.026
  32. BD (   1) C  18 - C  71        /518. BD*(   1) C  18 - H  19            0.92    1.24    0.030
  32. BD (   1) C  18 - C  71        /519. BD*(   1) C  18 - H  20            0.67    1.22    0.026
  32. BD (   1) C  18 - C  71        /566. BD*(   1) C  71 - H  72            0.57    1.23    0.024
  32. BD (   1) C  18 - C  71        /567. BD*(   1) C  71 - H  73            0.59    1.22    0.024
  32. BD (   1) C  18 - C  71        /568. BD*(   1) C  71 - H  74            0.59    1.24    0.024
  33. BD (   1) C  21 - H  22        /201. RY*(   1) O  11                    0.55    1.94    0.029
  33. BD (   1) C  21 - H  22        /369. RY*(   2) C  42                    0.57    1.55    0.027
  33. BD (   1) C  21 - H  22        /522. BD*(   1) C  21 - C  42            1.06    1.05    0.030
  33. BD (   1) C  21 - H  22        /531. BD*(   1) C  28 - C  53            3.68    1.04    0.056
  33. BD (   1) C  21 - H  22        /547. BD*(   1) C  42 - C  46            3.93    1.04    0.057
  34. BD (   1) C  21 - C  42        /202. RY*(   2) O  11                    1.02    2.06    0.041
  34. BD (   1) C  21 - C  42        /348. RY*(   3) C  36                    1.22    1.56    0.039
  34. BD (   1) C  21 - C  42        /390. RY*(   3) C  46                    0.66    1.78    0.031
  34. BD (   1) C  21 - C  42        /420. RY*(   2) C  53                    0.94    1.70    0.036
  34. BD (   1) C  21 - C  42        /421. RY*(   3) C  53                    0.68    1.67    0.030
  34. BD (   1) C  21 - C  42        /503. BD*(   1) O  11 - C  21            0.57    1.10    0.022
  34. BD (   1) C  21 - C  42        /504. BD*(   1) O  11 - C  55            3.24    1.09    0.053
  34. BD (   1) C  21 - C  42        /521. BD*(   1) C  21 - H  22            1.01    1.20    0.031
  34. BD (   1) C  21 - C  42        /523. BD*(   1) C  21 - C  53            1.73    1.12    0.039
  34. BD (   1) C  21 - C  42        /541. BD*(   1) C  36 - H  37            2.54    1.22    0.050
  34. BD (   1) C  21 - C  42        /543. BD*(   1) C  36 - C  42            1.40    1.16    0.036
  34. BD (   1) C  21 - C  42        /546. BD*(   1) C  42 - H  43            1.25    1.23    0.035
  34. BD (   1) C  21 - C  42        /547. BD*(   1) C  42 - C  46            1.51    1.14    0.037
  34. BD (   1) C  21 - C  42        /549. BD*(   1) C  46 - H  47            1.54    1.20    0.038
  34. BD (   1) C  21 - C  42        /553. BD*(   1) C  53 - H  54            3.51    1.21    0.058
  35. BD (   1) C  21 - C  53        /201. RY*(   1) O  11                    0.77    2.03    0.036
  35. BD (   1) C  21 - C  53        /299. RY*(   2) C  28                    1.16    1.78    0.041
  35. BD (   1) C  21 - C  53        /300. RY*(   3) C  28                    0.52    1.75    0.027
  35. BD (   1) C  21 - C  53        /309. RY*(   3) C  29                    1.09    1.88    0.041
  35. BD (   1) C  21 - C  53        /368. RY*(   1) C  42                    0.96    1.74    0.037
  35. BD (   1) C  21 - C  53        /370. RY*(   3) C  42                    0.86    1.60    0.033
  35. BD (   1) C  21 - C  53        /514. BD*(   1) C  17 - C  29            5.11    1.12    0.068
  35. BD (   1) C  21 - C  53        /521. BD*(   1) C  21 - H  22            0.59    1.19    0.024
  35. BD (   1) C  21 - C  53        /522. BD*(   1) C  21 - C  42            1.85    1.14    0.041
  35. BD (   1) C  21 - C  53        /529. BD*(   1) C  27 - C  28            2.62    1.09    0.048
  35. BD (   1) C  21 - C  53        /531. BD*(   1) C  28 - C  53            2.20    1.13    0.045
  35. BD (   1) C  21 - C  53        /533. BD*(   1) C  29 - C  36            0.57    1.12    0.023
  35. BD (   1) C  21 - C  53        /534. BD*(   1) C  29 - C  53            2.23    1.13    0.045
  35. BD (   1) C  21 - C  53        /546. BD*(   1) C  42 - H  43            3.31    1.22    0.057
  35. BD (   1) C  21 - C  53        /553. BD*(   1) C  53 - H  54            1.43    1.20    0.037
  36. BD (   1) C  23 - C  33        /155. RY*(   1) O   5                    1.33    2.29    0.050
  36. BD (   1) C  23 - C  33        /210. RY*(   1) O  12                    1.83    2.07    0.055
  36. BD (   1) C  23 - C  33        /358. RY*(   2) C  39                    0.70    1.65    0.031
  36. BD (   1) C  23 - C  33        /378. RY*(   1) C  44                    1.19    1.93    0.043
  36. BD (   1) C  23 - C  33        /399. RY*(   2) C  48                    1.22    1.72    0.041
  36. BD (   1) C  23 - C  33        /505. BD*(   1) O  12 - C  23            1.59    1.34    0.042
  36. BD (   1) C  23 - C  33        /536. BD*(   1) C  33 - C  39            1.61    1.19    0.039
  36. BD (   1) C  23 - C  33        /537. BD*(   1) C  33 - C  44            1.82    1.19    0.042
  36. BD (   1) C  23 - C  33        /538. BD*(   1) C  33 - C  48            1.33    1.18    0.035
  36. BD (   1) C  23 - C  33        /545. BD*(   1) C  39 - H  41            2.52    1.25    0.050
  36. BD (   1) C  23 - C  33        /548. BD*(   1) C  44 - H  45            2.49    1.26    0.050
  36. BD (   1) C  23 - C  33        /551. BD*(   1) C  48 - H  50            1.79    1.26    0.043
  37. BD (   1) C  24 - H  25        /357. RY*(   1) C  39                    0.61    1.66    0.029
  37. BD (   1) C  24 - H  25        /495. BD*(   1) O   6 - C  51            1.21    0.97    0.031
  37. BD (   1) C  24 - H  25        /506. BD*(   2) O  12 - C  23            0.51    0.71    0.018
  37. BD (   1) C  24 - H  25        /527. BD*(   1) C  24 - C  39            0.54    1.07    0.021
  37. BD (   1) C  24 - H  25        /545. BD*(   1) C  39 - H  41            3.86    1.09    0.058
  37. BD (   1) C  24 - H  25        /552. BD*(   1) C  51 - H  52            3.46    1.08    0.055
  38. BD (   1) C  24 - H  26        /359. RY*(   3) C  39                    0.55    1.57    0.026
  38. BD (   1) C  24 - H  26        /517. BD*(   1) C  17 - C  51            5.16    1.01    0.065
  38. BD (   1) C  24 - H  26        /527. BD*(   1) C  24 - C  39            0.72    1.07    0.025
  38. BD (   1) C  24 - H  26        /528. BD*(   1) C  24 - C  51            0.84    1.06    0.027
  38. BD (   1) C  24 - H  26        /536. BD*(   1) C  33 - C  39            4.49    1.03    0.061
  39. BD (   1) C  24 - C  39        /327. RY*(   1) C  33                    0.51    1.81    0.027
  39. BD (   1) C  24 - C  39        /328. RY*(   2) C  33                    0.69    1.77    0.031
  39. BD (   1) C  24 - C  39        /409. RY*(   1) C  51                    0.76    1.77    0.033
  39. BD (   1) C  24 - C  39        /412. RY*(   4) C  51                    0.88    1.78    0.036
  39. BD (   1) C  24 - C  39        /495. BD*(   1) O   6 - C  51            4.04    1.09    0.059
  39. BD (   1) C  24 - C  39        /525. BD*(   1) C  24 - H  25            0.77    1.22    0.027
  39. BD (   1) C  24 - C  39        /526. BD*(   1) C  24 - H  26            1.05    1.23    0.032
  39. BD (   1) C  24 - C  39        /528. BD*(   1) C  24 - C  51            1.45    1.18    0.037
  39. BD (   1) C  24 - C  39        /536. BD*(   1) C  33 - C  39            1.81    1.15    0.041
  39. BD (   1) C  24 - C  39        /538. BD*(   1) C  33 - C  48            2.54    1.14    0.048
  39. BD (   1) C  24 - C  39        /544. BD*(   1) C  39 - H  40            0.88    1.24    0.029
  39. BD (   1) C  24 - C  39        /545. BD*(   1) C  39 - H  41            0.79    1.21    0.028
  40. BD (   1) C  24 - C  51        /164. RY*(   1) O   6                    1.00    2.13    0.041
  40. BD (   1) C  24 - C  51        /239. RY*(   1) C  17                    0.58    1.82    0.029
  40. BD (   1) C  24 - C  51        /357. RY*(   1) C  39                    1.20    1.79    0.041
  40. BD (   1) C  24 - C  51        /358. RY*(   2) C  39                    0.67    1.62    0.029
  40. BD (   1) C  24 - C  51        /496. BD*(   1) O   6 - C  67            0.67    1.12    0.025
  40. BD (   1) C  24 - C  51        /514. BD*(   1) C  17 - C  29            1.80    1.16    0.041
  40. BD (   1) C  24 - C  51        /517. BD*(   1) C  17 - C  51            2.45    1.14    0.047
  40. BD (   1) C  24 - C  51        /525. BD*(   1) C  24 - H  25            0.74    1.23    0.027
  40. BD (   1) C  24 - C  51        /526. BD*(   1) C  24 - H  26            0.89    1.23    0.030
  40. BD (   1) C  24 - C  51        /527. BD*(   1) C  24 - C  39            1.74    1.20    0.041
  40. BD (   1) C  24 - C  51        /544. BD*(   1) C  39 - H  40            2.37    1.25    0.049
  40. BD (   1) C  24 - C  51        /552. BD*(   1) C  51 - H  52            0.81    1.21    0.028
  41. BD (   1) C  27 - C  28        /135. RY*(   1) O   1                    0.54    1.99    0.029
  41. BD (   1) C  27 - C  28        /173. RY*(   1) O   7                    1.08    2.00    0.042
  41. BD (   1) C  27 - C  28        /219. RY*(   1) N  13                    1.93    1.91    0.055
  41. BD (   1) C  27 - C  28        /228. RY*(   1) C  14                    1.92    1.84    0.053
  41. BD (   1) C  27 - C  28        /336. RY*(   1) C  34                    2.13    1.82    0.056
  41. BD (   1) C  27 - C  28        /420. RY*(   2) C  53                    1.21    1.72    0.041
  41. BD (   1) C  27 - C  28        /507. BD*(   1) N  13 - C  18            0.79    1.14    0.027
  41. BD (   1) C  27 - C  28        /508. BD*(   1) N  13 - C  27            1.51    1.14    0.037
  41. BD (   1) C  27 - C  28        /509. BD*(   1) N  13 - C  31            1.08    1.20    0.032
  41. BD (   1) C  27 - C  28        /510. BD*(   1) C  14 - H  15            1.08    1.24    0.033
  41. BD (   1) C  27 - C  28        /512. BD*(   1) C  14 - C  28            2.20    1.17    0.045
  41. BD (   1) C  27 - C  28        /523. BD*(   1) C  21 - C  53            2.01    1.14    0.043
  41. BD (   1) C  27 - C  28        /530. BD*(   1) C  27 - C  34            1.66    1.12    0.039
  41. BD (   1) C  27 - C  28        /531. BD*(   1) C  28 - C  53            2.26    1.16    0.046
  41. BD (   1) C  27 - C  28        /539. BD*(   1) C  34 - H  35            1.27    1.20    0.035
  42. BD (   1) C  27 - C  34        /135. RY*(   1) O   1                    1.27    2.00    0.045
  42. BD (   1) C  27 - C  34        /183. RY*(   1) O   9                    0.62    2.05    0.032
  42. BD (   1) C  27 - C  34        /220. RY*(   2) N  13                    0.69    2.33    0.036
  42. BD (   1) C  27 - C  34        /299. RY*(   2) C  28                    2.34    1.82    0.059
  42. BD (   1) C  27 - C  34        /380. RY*(   3) C  44                    1.13    1.64    0.039
  42. BD (   1) C  27 - C  34        /500. BD*(   1) O   9 - C  59            0.95    1.09    0.029
  42. BD (   1) C  27 - C  34        /507. BD*(   1) N  13 - C  18            2.85    1.15    0.051
  42. BD (   1) C  27 - C  34        /508. BD*(   1) N  13 - C  27            0.80    1.15    0.027
  42. BD (   1) C  27 - C  34        /512. BD*(   1) C  14 - C  28            2.39    1.18    0.047
  42. BD (   1) C  27 - C  34        /529. BD*(   1) C  27 - C  28            2.07    1.13    0.044
  42. BD (   1) C  27 - C  34        /537. BD*(   1) C  33 - C  44            1.21    1.16    0.033
  42. BD (   1) C  27 - C  34        /539. BD*(   1) C  34 - H  35            0.98    1.21    0.031
  42. BD (   1) C  27 - C  34        /540. BD*(   1) C  34 - C  44            2.25    1.15    0.045
  43. BD (   1) C  28 - C  53        /173. RY*(   1) O   7                    0.61    2.00    0.031
  43. BD (   1) C  28 - C  53        /230. RY*(   3) C  14                    0.73    1.51    0.030
  43. BD (   1) C  28 - C  53        /259. RY*(   1) C  21                    1.65    1.70    0.048
  43. BD (   1) C  28 - C  53        /291. RY*(   3) C  27                    1.67    1.76    0.049
  43. BD (   1) C  28 - C  53        /307. RY*(   1) C  29                    1.25    1.85    0.043
  43. BD (   1) C  28 - C  53        /308. RY*(   2) C  29                    0.51    1.71    0.027
  43. BD (   1) C  28 - C  53        /490. BD*(   1) O   1 - C  27            2.57    1.08    0.047
  43. BD (   1) C  28 - C  53        /511. BD*(   1) C  14 - H  16            1.76    1.23    0.042
  43. BD (   1) C  28 - C  53        /512. BD*(   1) C  14 - C  28            2.52    1.17    0.048
  43. BD (   1) C  28 - C  53        /521. BD*(   1) C  21 - H  22            1.65    1.21    0.040
  43. BD (   1) C  28 - C  53        /523. BD*(   1) C  21 - C  53            2.02    1.14    0.043
  43. BD (   1) C  28 - C  53        /529. BD*(   1) C  27 - C  28            1.95    1.12    0.042
  43. BD (   1) C  28 - C  53        /532. BD*(   1) C  29 - H  30            1.01    1.21    0.031
  43. BD (   1) C  28 - C  53        /534. BD*(   1) C  29 - C  53            2.32    1.15    0.046
  43. BD (   1) C  28 - C  53        /553. BD*(   1) C  53 - H  54            1.04    1.23    0.032
  44. BD (   1) C  29 - H  30        /346. RY*(   1) C  36                    0.70    1.70    0.031
  44. BD (   1) C  29 - H  30        /514. BD*(   1) C  17 - C  29            0.84    1.01    0.026
  44. BD (   1) C  29 - H  30        /515. BD*(   1) C  17 - C  31            4.83    1.00    0.062
  44. BD (   1) C  29 - H  30        /531. BD*(   1) C  28 - C  53            5.48    1.02    0.067
  44. BD (   1) C  29 - H  30        /533. BD*(   1) C  29 - C  36            0.68    1.01    0.023
  44. BD (   1) C  29 - H  30        /534. BD*(   1) C  29 - C  53            0.97    1.02    0.028
  44. BD (   1) C  29 - H  30        /541. BD*(   1) C  36 - H  37            2.26    1.10    0.045
  44. BD (   1) C  29 - H  30        /542. BD*(   1) C  36 - H  38            0.71    1.10    0.025
  45. BD (   1) C  29 - C  36        /239. RY*(   1) C  17                    0.82    1.77    0.034
  45. BD (   1) C  29 - C  36        /240. RY*(   2) C  17                    0.61    1.84    0.030
  45. BD (   1) C  29 - C  36        /369. RY*(   2) C  42                    1.33    1.63    0.042
  45. BD (   1) C  29 - C  36        /421. RY*(   3) C  53                    0.81    1.65    0.033
  45. BD (   1) C  29 - C  36        /503. BD*(   1) O  11 - C  21            0.83    1.08    0.027
  45. BD (   1) C  29 - C  36        /514. BD*(   1) C  17 - C  29            2.30    1.11    0.045
  45. BD (   1) C  29 - C  36        /516. BD*(   1) C  17 - C  44            2.38    1.11    0.046
  45. BD (   1) C  29 - C  36        /532. BD*(   1) C  29 - H  30            1.13    1.18    0.033
  45. BD (   1) C  29 - C  36        /534. BD*(   1) C  29 - C  53            1.48    1.12    0.036
  45. BD (   1) C  29 - C  36        /541. BD*(   1) C  36 - H  37            0.89    1.20    0.029
  45. BD (   1) C  29 - C  36        /542. BD*(   1) C  36 - H  38            0.80    1.21    0.028
  45. BD (   1) C  29 - C  36        /543. BD*(   1) C  36 - C  42            1.25    1.14    0.034
  45. BD (   1) C  29 - C  36        /546. BD*(   1) C  42 - H  43            1.97    1.21    0.044
  45. BD (   1) C  29 - C  36        /553. BD*(   1) C  53 - H  54            2.15    1.19    0.045
  46. BD (   1) C  29 - C  53        /241. RY*(   3) C  17                    0.98    1.83    0.038
  46. BD (   1) C  29 - C  53        /262. RY*(   4) C  21                    0.78    1.97    0.035
  46. BD (   1) C  29 - C  53        /298. RY*(   1) C  28                    0.54    1.67    0.027
  46. BD (   1) C  29 - C  53        /299. RY*(   2) C  28                    0.75    1.79    0.033
  46. BD (   1) C  29 - C  53        /347. RY*(   2) C  36                    0.62    1.50    0.027
  46. BD (   1) C  29 - C  53        /498. BD*(   1) O   7 - C  28            2.49    1.04    0.045
  46. BD (   1) C  29 - C  53        /503. BD*(   1) O  11 - C  21            5.16    1.09    0.067
  46. BD (   1) C  29 - C  53        /514. BD*(   1) C  17 - C  29            2.44    1.12    0.047
  46. BD (   1) C  29 - C  53        /517. BD*(   1) C  17 - C  51            1.52    1.11    0.037
  46. BD (   1) C  29 - C  53        /523. BD*(   1) C  21 - C  53            1.73    1.11    0.039
  46. BD (   1) C  29 - C  53        /531. BD*(   1) C  28 - C  53            2.16    1.14    0.044
  46. BD (   1) C  29 - C  53        /532. BD*(   1) C  29 - H  30            0.87    1.19    0.029
  46. BD (   1) C  29 - C  53        /533. BD*(   1) C  29 - C  36            1.38    1.12    0.035
  46. BD (   1) C  29 - C  53        /541. BD*(   1) C  36 - H  37            0.59    1.21    0.024
  46. BD (   1) C  29 - C  53        /542. BD*(   1) C  36 - H  38            1.37    1.22    0.037
  46. BD (   1) C  29 - C  53        /553. BD*(   1) C  53 - H  54            1.28    1.20    0.035
  47. BD (   1) C  31 - H  32        /156. RY*(   2) O   5                    0.59    2.20    0.032
  47. BD (   1) C  31 - H  32        /241. RY*(   3) C  17                    0.70    1.76    0.032
  47. BD (   1) C  31 - H  32        /493. BD*(   1) O   5 - C  23            3.06    1.09    0.052
  47. BD (   1) C  31 - H  32        /508. BD*(   1) N  13 - C  27            5.19    1.05    0.066
  47. BD (   1) C  31 - H  32        /509. BD*(   1) N  13 - C  31            0.71    1.11    0.025
  47. BD (   1) C  31 - H  32        /515. BD*(   1) C  17 - C  31            1.87    1.05    0.040
  47. BD (   1) C  31 - H  32        /516. BD*(   1) C  17 - C  44            2.91    1.05    0.050
  48. BD (   1) C  33 - C  39        /269. RY*(   1) C  23                    0.79    1.30    0.029
  48. BD (   1) C  33 - C  39        /273. RY*(   5) C  23                    0.52    1.86    0.028
  48. BD (   1) C  33 - C  39        /278. RY*(   1) C  24                    1.12    1.83    0.041
  48. BD (   1) C  33 - C  39        /380. RY*(   3) C  44                    1.09    1.61    0.038
  48. BD (   1) C  33 - C  39        /398. RY*(   1) C  48                    0.89    1.50    0.033
  48. BD (   1) C  33 - C  39        /399. RY*(   2) C  48                    1.08    1.67    0.038
  48. BD (   1) C  33 - C  39        /493. BD*(   1) O   5 - C  23            0.67    1.17    0.025
  48. BD (   1) C  33 - C  39        /505. BD*(   1) O  12 - C  23            1.91    1.29    0.044
  48. BD (   1) C  33 - C  39        /506. BD*(   2) O  12 - C  23            3.39    0.82    0.049
  48. BD (   1) C  33 - C  39        /524. BD*(   1) C  23 - C  33            1.64    1.13    0.039
  48. BD (   1) C  33 - C  39        /526. BD*(   1) C  24 - H  26            2.21    1.21    0.047
  48. BD (   1) C  33 - C  39        /527. BD*(   1) C  24 - C  39            1.47    1.18    0.037
  48. BD (   1) C  33 - C  39        /537. BD*(   1) C  33 - C  44            2.89    1.13    0.051
  48. BD (   1) C  33 - C  39        /538. BD*(   1) C  33 - C  48            2.12    1.13    0.044
  48. BD (   1) C  33 - C  39        /540. BD*(   1) C  34 - C  44            2.80    1.12    0.050
  48. BD (   1) C  33 - C  39        /544. BD*(   1) C  39 - H  40            0.78    1.23    0.028
  48. BD (   1) C  33 - C  39        /545. BD*(   1) C  39 - H  41            0.56    1.20    0.023
  48. BD (   1) C  33 - C  39        /550. BD*(   1) C  48 - H  49            2.04    1.21    0.045
  49. BD (   1) C  33 - C  44        /240. RY*(   2) C  17                    1.53    1.87    0.048
  49. BD (   1) C  33 - C  44        /336. RY*(   1) C  34                    1.47    1.82    0.047
  49. BD (   1) C  33 - C  44        /357. RY*(   1) C  39                    1.53    1.78    0.047
  49. BD (   1) C  33 - C  44        /398. RY*(   1) C  48                    0.62    1.51    0.028
  49. BD (   1) C  33 - C  44        /492. BD*(   1) O   3 - C  48            2.37    1.10    0.046
  49. BD (   1) C  33 - C  44        /505. BD*(   1) O  12 - C  23            2.63    1.30    0.052
  49. BD (   1) C  33 - C  44        /506. BD*(   2) O  12 - C  23            2.45    0.83    0.042
  49. BD (   1) C  33 - C  44        /514. BD*(   1) C  17 - C  29            2.71    1.15    0.050
  49. BD (   1) C  33 - C  44        /516. BD*(   1) C  17 - C  44            2.54    1.14    0.048
  49. BD (   1) C  33 - C  44        /524. BD*(   1) C  23 - C  33            1.26    1.13    0.034
  49. BD (   1) C  33 - C  44        /530. BD*(   1) C  27 - C  34            1.60    1.12    0.038
  49. BD (   1) C  33 - C  44        /536. BD*(   1) C  33 - C  39            2.59    1.14    0.049
  49. BD (   1) C  33 - C  44        /538. BD*(   1) C  33 - C  48            2.01    1.14    0.043
  49. BD (   1) C  33 - C  44        /540. BD*(   1) C  34 - C  44            1.85    1.13    0.041
  49. BD (   1) C  33 - C  44        /544. BD*(   1) C  39 - H  40            1.78    1.23    0.042
  49. BD (   1) C  33 - C  44        /548. BD*(   1) C  44 - H  45            1.27    1.21    0.035
  50. BD (   1) C  33 - C  48        /145. RY*(   1) O   3                    0.80    1.98    0.036
  50. BD (   1) C  33 - C  48        /269. RY*(   1) C  23                    1.54    1.31    0.040
  50. BD (   1) C  33 - C  48        /358. RY*(   2) C  39                    1.25    1.61    0.040
  50. BD (   1) C  33 - C  48        /380. RY*(   3) C  44                    0.94    1.63    0.035
  50. BD (   1) C  33 - C  48        /493. BD*(   1) O   5 - C  23            3.94    1.18    0.062
  50. BD (   1) C  33 - C  48        /506. BD*(   2) O  12 - C  23            0.75    0.83    0.023
  50. BD (   1) C  33 - C  48        /516. BD*(   1) C  17 - C  44            2.51    1.14    0.048
  50. BD (   1) C  33 - C  48        /524. BD*(   1) C  23 - C  33            1.60    1.14    0.038
  50. BD (   1) C  33 - C  48        /527. BD*(   1) C  24 - C  39            2.68    1.19    0.051
  50. BD (   1) C  33 - C  48        /536. BD*(   1) C  33 - C  39            2.57    1.15    0.048
  50. BD (   1) C  33 - C  48        /537. BD*(   1) C  33 - C  44            2.86    1.15    0.051
  50. BD (   1) C  33 - C  48        /550. BD*(   1) C  48 - H  49            0.52    1.22    0.023
  50. BD (   1) C  33 - C  48        /551. BD*(   1) C  48 - H  50            0.61    1.22    0.025
  51. BD (   1) C  34 - H  35        /289. RY*(   1) C  27                    0.81    1.55    0.032
  51. BD (   1) C  34 - H  35        /379. RY*(   2) C  44                    1.10    1.64    0.038
  51. BD (   1) C  34 - H  35        /490. BD*(   1) O   1 - C  27            1.92    0.99    0.039
  51. BD (   1) C  34 - H  35        /506. BD*(   2) O  12 - C  23            0.93    0.73    0.024
  51. BD (   1) C  34 - H  35        /516. BD*(   1) C  17 - C  44            0.95    1.04    0.028
  51. BD (   1) C  34 - H  35        /529. BD*(   1) C  27 - C  28            4.50    1.02    0.061
  51. BD (   1) C  34 - H  35        /530. BD*(   1) C  27 - C  34            0.81    1.02    0.026
  51. BD (   1) C  34 - H  35        /536. BD*(   1) C  33 - C  39            0.60    1.05    0.022
  51. BD (   1) C  34 - H  35        /537. BD*(   1) C  33 - C  44            0.50    1.05    0.020
  51. BD (   1) C  34 - H  35        /540. BD*(   1) C  34 - C  44            0.92    1.04    0.028
  51. BD (   1) C  34 - H  35        /548. BD*(   1) C  44 - H  45            1.45    1.12    0.036
  52. BD (   1) C  34 - C  44        /183. RY*(   1) O   9                    1.04    2.04    0.041
  52. BD (   1) C  34 - C  44        /239. RY*(   1) C  17                    0.61    1.81    0.030
  52. BD (   1) C  34 - C  44        /290. RY*(   2) C  27                    1.35    1.69    0.043
  52. BD (   1) C  34 - C  44        /327. RY*(   1) C  33                    0.61    1.82    0.030
  52. BD (   1) C  34 - C  44        /328. RY*(   2) C  33                    0.89    1.77    0.036
  52. BD (   1) C  34 - C  44        /329. RY*(   3) C  33                    0.68    1.81    0.032
  52. BD (   1) C  34 - C  44        /490. BD*(   1) O   1 - C  27            2.04    1.08    0.042
  52. BD (   1) C  34 - C  44        /500. BD*(   1) O   9 - C  59            2.48    1.08    0.046
  52. BD (   1) C  34 - C  44        /516. BD*(   1) C  17 - C  44            2.23    1.14    0.045
  52. BD (   1) C  34 - C  44        /517. BD*(   1) C  17 - C  51            2.86    1.13    0.051
  52. BD (   1) C  34 - C  44        /530. BD*(   1) C  27 - C  34            1.61    1.12    0.038
  52. BD (   1) C  34 - C  44        /536. BD*(   1) C  33 - C  39            2.76    1.15    0.050
  52. BD (   1) C  34 - C  44        /537. BD*(   1) C  33 - C  44            2.17    1.15    0.045
  52. BD (   1) C  34 - C  44        /539. BD*(   1) C  34 - H  35            0.92    1.20    0.030
  52. BD (   1) C  34 - C  44        /548. BD*(   1) C  44 - H  45            1.17    1.22    0.034
  53. BD (   1) C  36 - H  37        /309. RY*(   3) C  29                    0.55    1.78    0.028
  53. BD (   1) C  36 - H  37        /522. BD*(   1) C  21 - C  42            2.09    1.04    0.042
  53. BD (   1) C  36 - H  37        /532. BD*(   1) C  29 - H  30            1.59    1.09    0.037
  53. BD (   1) C  36 - H  37        /533. BD*(   1) C  29 - C  36            0.60    1.02    0.022
  53. BD (   1) C  36 - H  37        /534. BD*(   1) C  29 - C  53            0.54    1.03    0.021
  53. BD (   1) C  36 - H  37        /543. BD*(   1) C  36 - C  42            0.62    1.05    0.023
  54. BD (   1) C  36 - H  38        /307. RY*(   1) C  29                    0.82    1.72    0.034
  54. BD (   1) C  36 - H  38        /368. RY*(   1) C  42                    0.52    1.64    0.026
  54. BD (   1) C  36 - H  38        /514. BD*(   1) C  17 - C  29            0.84    1.02    0.026
  54. BD (   1) C  36 - H  38        /532. BD*(   1) C  29 - H  30            0.77    1.09    0.026
  54. BD (   1) C  36 - H  38        /533. BD*(   1) C  29 - C  36            0.69    1.02    0.024
  54. BD (   1) C  36 - H  38        /534. BD*(   1) C  29 - C  53            1.76    1.03    0.038
  54. BD (   1) C  36 - H  38        /543. BD*(   1) C  36 - C  42            0.64    1.05    0.023
  54. BD (   1) C  36 - H  38        /546. BD*(   1) C  42 - H  43            0.55    1.12    0.022
  54. BD (   1) C  36 - H  38        /547. BD*(   1) C  42 - C  46            2.86    1.03    0.049
  55. BD (   1) C  36 - C  42        /259. RY*(   1) C  21                    0.62    1.67    0.029
  55. BD (   1) C  36 - C  42        /308. RY*(   2) C  29                    0.60    1.68    0.029
  55. BD (   1) C  36 - C  42        /388. RY*(   1) C  46                    1.49    1.66    0.045
  55. BD (   1) C  36 - C  42        /501. BD*(   1) O  10 - C  46            2.45    1.07    0.046
  55. BD (   1) C  36 - C  42        /503. BD*(   1) O  11 - C  21            5.03    1.09    0.066
  55. BD (   1) C  36 - C  42        /514. BD*(   1) C  17 - C  29            2.25    1.12    0.045
  55. BD (   1) C  36 - C  42        /522. BD*(   1) C  21 - C  42            1.31    1.13    0.034
  55. BD (   1) C  36 - C  42        /533. BD*(   1) C  29 - C  36            1.40    1.12    0.035
  55. BD (   1) C  36 - C  42        /541. BD*(   1) C  36 - H  37            0.74    1.21    0.027
  55. BD (   1) C  36 - C  42        /542. BD*(   1) C  36 - H  38            0.91    1.21    0.030
  55. BD (   1) C  36 - C  42        /546. BD*(   1) C  42 - H  43            1.26    1.21    0.035
  55. BD (   1) C  36 - C  42        /547. BD*(   1) C  42 - C  46            1.35    1.13    0.035
  56. BD (   1) C  39 - H  40        /280. RY*(   3) C  24                    0.65    1.47    0.028
  56. BD (   1) C  39 - H  40        /527. BD*(   1) C  24 - C  39            0.70    1.07    0.025
  56. BD (   1) C  39 - H  40        /528. BD*(   1) C  24 - C  51            3.74    1.06    0.056
  56. BD (   1) C  39 - H  40        /536. BD*(   1) C  33 - C  39            0.80    1.03    0.026
  56. BD (   1) C  39 - H  40        /537. BD*(   1) C  33 - C  44            4.37    1.02    0.060
  57. BD (   1) C  39 - H  41        /329. RY*(   3) C  33                    0.55    1.68    0.027
  57. BD (   1) C  39 - H  41        /506. BD*(   2) O  12 - C  23            0.52    0.71    0.018
  57. BD (   1) C  39 - H  41        /524. BD*(   1) C  23 - C  33            4.16    1.02    0.059
  57. BD (   1) C  39 - H  41        /525. BD*(   1) C  24 - H  25            4.05    1.10    0.060
  57. BD (   1) C  39 - H  41        /527. BD*(   1) C  24 - C  39            0.51    1.07    0.021
  57. BD (   1) C  39 - H  41        /536. BD*(   1) C  33 - C  39            0.57    1.03    0.022
  58. BD (   1) C  42 - H  43        /501. BD*(   1) O  10 - C  46            2.23    0.97    0.042
  58. BD (   1) C  42 - H  43        /513. BD*(   1) C  14 - C  46            2.49    1.06    0.046
  58. BD (   1) C  42 - H  43        /522. BD*(   1) C  21 - C  42            0.66    1.04    0.023
  58. BD (   1) C  42 - H  43        /523. BD*(   1) C  21 - C  53            2.92    1.01    0.049
  58. BD (   1) C  42 - H  43        /533. BD*(   1) C  29 - C  36            2.32    1.02    0.043
  58. BD (   1) C  42 - H  43        /542. BD*(   1) C  36 - H  38            0.53    1.11    0.022
  58. BD (   1) C  42 - H  43        /543. BD*(   1) C  36 - C  42            0.82    1.05    0.026
  58. BD (   1) C  42 - H  43        /547. BD*(   1) C  42 - C  46            0.68    1.03    0.024
  59. BD (   1) C  42 - C  46        /192. RY*(   1) O  10                    1.30    1.99    0.046
  59. BD (   1) C  42 - C  46        /229. RY*(   2) C  14                    1.48    1.48    0.042
  59. BD (   1) C  42 - C  46        /261. RY*(   3) C  21                    0.56    1.82    0.029
  59. BD (   1) C  42 - C  46        /346. RY*(   1) C  36                    2.44    1.82    0.060
  59. BD (   1) C  42 - C  46        /502. BD*(   1) O  10 - C  63            0.53    1.10    0.022
  59. BD (   1) C  42 - C  46        /511. BD*(   1) C  14 - H  16            2.13    1.22    0.046
  59. BD (   1) C  42 - C  46        /513. BD*(   1) C  14 - C  46            1.77    1.17    0.041
  59. BD (   1) C  42 - C  46        /521. BD*(   1) C  21 - H  22            2.15    1.20    0.045
  59. BD (   1) C  42 - C  46        /522. BD*(   1) C  21 - C  42            1.58    1.14    0.038
  59. BD (   1) C  42 - C  46        /542. BD*(   1) C  36 - H  38            1.60    1.22    0.040
  59. BD (   1) C  42 - C  46        /543. BD*(   1) C  36 - C  42            1.72    1.15    0.040
  59. BD (   1) C  42 - C  46        /546. BD*(   1) C  42 - H  43            0.87    1.22    0.029
  59. BD (   1) C  42 - C  46        /549. BD*(   1) C  46 - H  47            0.60    1.20    0.024
  60. BD (   1) C  44 - H  45        /499. BD*(   1) O   9 - C  34            2.70    0.95    0.045
  60. BD (   1) C  44 - H  45        /515. BD*(   1) C  17 - C  31            2.97    1.03    0.049
  60. BD (   1) C  44 - H  45        /516. BD*(   1) C  17 - C  44            1.29    1.03    0.033
  60. BD (   1) C  44 - H  45        /524. BD*(   1) C  23 - C  33            3.57    1.03    0.055
  60. BD (   1) C  44 - H  45        /530. BD*(   1) C  27 - C  34            0.90    1.01    0.027
  60. BD (   1) C  44 - H  45        /537. BD*(   1) C  33 - C  44            1.30    1.03    0.033
  60. BD (   1) C  44 - H  45        /539. BD*(   1) C  34 - H  35            1.55    1.08    0.037
  60. BD (   1) C  44 - H  45        /540. BD*(   1) C  34 - C  44            0.76    1.02    0.025
  61. BD (   1) C  46 - H  47        /228. RY*(   1) C  14                    1.11    1.72    0.039
  61. BD (   1) C  46 - H  47        /369. RY*(   2) C  42                    0.54    1.55    0.026
  61. BD (   1) C  46 - H  47        /510. BD*(   1) C  14 - H  15            2.68    1.12    0.049
  61. BD (   1) C  46 - H  47        /513. BD*(   1) C  14 - C  46            0.89    1.07    0.028
  61. BD (   1) C  46 - H  47        /522. BD*(   1) C  21 - C  42            2.86    1.05    0.049
  62. BD (   1) C  48 - H  49        /145. RY*(   1) O   3                    0.65    1.87    0.031
  62. BD (   1) C  48 - H  49        /536. BD*(   1) C  33 - C  39            3.57    1.05    0.055
  63. BD (   1) C  48 - H  50        /146. RY*(   2) O   3                    0.78    2.13    0.037
  63. BD (   1) C  48 - H  50        /491. BD*(   1) O   3 - H   4            3.19    1.09    0.053
  63. BD (   1) C  48 - H  50        /524. BD*(   1) C  23 - C  33            4.40    1.03    0.061
  63. BD (   1) C  48 - H  50        /538. BD*(   1) C  33 - C  48            0.68    1.03    0.024
  64. BD (   1) C  51 - H  52        /240. RY*(   2) C  17                    0.58    1.76    0.029
  64. BD (   1) C  51 - H  52        /278. RY*(   1) C  24                    0.62    1.73    0.029
  64. BD (   1) C  51 - H  52        /279. RY*(   2) C  24                    0.54    1.35    0.024
  64. BD (   1) C  51 - H  52        /515. BD*(   1) C  17 - C  31            4.36    1.03    0.060
  64. BD (   1) C  51 - H  52        /517. BD*(   1) C  17 - C  51            0.88    1.02    0.027
  64. BD (   1) C  51 - H  52        /525. BD*(   1) C  24 - H  25            3.77    1.11    0.058
  65. BD (   1) C  53 - H  54        /300. RY*(   3) C  28                    0.53    1.65    0.026
  65. BD (   1) C  53 - H  54        /307. RY*(   1) C  29                    0.51    1.73    0.027
  65. BD (   1) C  53 - H  54        /498. BD*(   1) O   7 - C  28            2.40    0.94    0.042
  65. BD (   1) C  53 - H  54        /512. BD*(   1) C  14 - C  28            3.31    1.05    0.053
  65. BD (   1) C  53 - H  54        /522. BD*(   1) C  21 - C  42            2.32    1.04    0.044
  65. BD (   1) C  53 - H  54        /523. BD*(   1) C  21 - C  53            0.82    1.02    0.026
  65. BD (   1) C  53 - H  54        /531. BD*(   1) C  28 - C  53            0.83    1.04    0.026
  65. BD (   1) C  53 - H  54        /533. BD*(   1) C  29 - C  36            2.93    1.03    0.049
  65. BD (   1) C  53 - H  54        /534. BD*(   1) C  29 - C  53            1.00    1.03    0.029
  66. BD (   1) C  55 - H  56        /202. RY*(   2) O  11                    0.59    1.98    0.030
  66. BD (   1) C  55 - H  56        /503. BD*(   1) O  11 - C  21            4.09    1.02    0.058
  67. BD (   1) C  55 - H  57        /503. BD*(   1) O  11 - C  21            0.81    1.02    0.026
  68. BD (   1) C  55 - H  58        /503. BD*(   1) O  11 - C  21            0.69    1.02    0.024
  68. BD (   1) C  55 - H  58        /522. BD*(   1) C  21 - C  42            0.56    1.07    0.022
  69. BD (   1) C  59 - H  60        /499. BD*(   1) O   9 - C  34            4.41    0.98    0.059
  70. BD (   1) C  59 - H  61        /499. BD*(   1) O   9 - C  34            0.63    0.98    0.022
  71. BD (   1) C  59 - H  62        /499. BD*(   1) O   9 - C  34            0.60    0.98    0.022
  71. BD (   1) C  59 - H  62        /550. BD*(   1) C  48 - H  49            0.96    1.14    0.030
  72. BD (   1) C  63 - H  64        /193. RY*(   2) O  10                    0.59    2.01    0.031
  72. BD (   1) C  63 - H  64        /501. BD*(   1) O  10 - C  46            4.20    1.00    0.058
  73. BD (   1) C  63 - H  65        /192. RY*(   1) O  10                    0.57    1.91    0.030
  73. BD (   1) C  63 - H  65        /501. BD*(   1) O  10 - C  46            0.59    1.00    0.022
  74. BD (   1) C  63 - H  66        /501. BD*(   1) O  10 - C  46            0.67    1.00    0.023
  75. BD (   1) C  67 - H  68        /495. BD*(   1) O   6 - C  51            0.70    1.00    0.024
  76. BD (   1) C  67 - H  69        /495. BD*(   1) O   6 - C  51            0.65    1.00    0.023
  77. BD (   1) C  67 - H  70        /495. BD*(   1) O   6 - C  51            4.30    1.00    0.059
  78. BD (   1) C  71 - H  72        /248. RY*(   1) C  18                    0.53    1.59    0.026
  78. BD (   1) C  71 - H  72        /519. BD*(   1) C  18 - H  20            3.79    1.09    0.058
  79. BD (   1) C  71 - H  73        /507. BD*(   1) N  13 - C  18            6.30    1.01    0.071
  80. BD (   1) C  71 - H  74        /248. RY*(   1) C  18                    0.51    1.60    0.025
  80. BD (   1) C  71 - H  74        /518. BD*(   1) C  18 - H  19            3.45    1.11    0.055
  81. CR (   1) O   1                /289. RY*(   1) C  27                    2.82   20.01    0.213
  81. CR (   1) O   1                /290. RY*(   2) C  27                    0.87   20.06    0.118
  82. CR (   1) O   3                /398. RY*(   1) C  48                    1.92   19.88    0.175
  83. CR (   1) O   5                /270. RY*(   2) C  23                    3.69   20.34    0.245
  83. CR (   1) O   5                /317. RY*(   1) C  31                    1.31   20.13    0.145
  83. CR (   1) O   5                /318. RY*(   2) C  31                    0.56   20.04    0.094
  83. CR (   1) O   5                /524. BD*(   1) C  23 - C  33            0.53   19.54    0.093
  84. CR (   1) O   6                /409. RY*(   1) C  51                    0.72   20.15    0.108
  84. CR (   1) O   6                /410. RY*(   2) C  51                    1.45   20.08    0.153
  84. CR (   1) O   6                /465. RY*(   1) C  67                    1.10   20.13    0.133
  84. CR (   1) O   6                /467. RY*(   3) C  67                    0.50   20.23    0.090
  85. CR (   1) O   7                /182. RY*(   1) H   8                    0.66   19.73    0.102
  85. CR (   1) O   7                /298. RY*(   1) C  28                    2.55   20.05    0.202
  86. CR (   1) O   9                /336. RY*(   1) C  34                    0.97   20.22    0.126
  86. CR (   1) O   9                /337. RY*(   2) C  34                    1.24   20.09    0.141
  86. CR (   1) O   9                /441. RY*(   1) C  59                    1.13   20.05    0.134
  86. CR (   1) O   9                /442. RY*(   2) C  59                    0.59   19.90    0.096
  87. CR (   1) O  10                /388. RY*(   1) C  46                    1.31   20.05    0.145
  87. CR (   1) O  10                /389. RY*(   2) C  46                    0.64   20.17    0.101
  87. CR (   1) O  10                /453. RY*(   1) C  63                    1.03   20.16    0.128
  87. CR (   1) O  10                /455. RY*(   3) C  63                    0.54   20.12    0.093
  88. CR (   1) O  11                /259. RY*(   1) C  21                    2.02   20.07    0.180
  88. CR (   1) O  11                /260. RY*(   2) C  21                    0.58   20.26    0.097
  88. CR (   1) O  11                /429. RY*(   1) C  55                    1.10   20.08    0.133
  88. CR (   1) O  11                /430. RY*(   2) C  55                    0.68   19.81    0.103
  89. CR (   1) O  12                /269. RY*(   1) C  23                    7.92   19.62    0.354
  89. CR (   1) O  12                /524. BD*(   1) C  23 - C  33            0.80   19.45    0.114
  90. CR (   1) N  13                /249. RY*(   2) C  18                    1.20   15.32    0.121
  90. CR (   1) N  13                /250. RY*(   3) C  18                    0.63   15.24    0.087
  90. CR (   1) N  13                /289. RY*(   1) C  27                    0.64   15.24    0.088
  90. CR (   1) N  13                /290. RY*(   2) C  27                    2.05   15.29    0.158
  90. CR (   1) N  13                /318. RY*(   2) C  31                    1.48   15.23    0.134
  90. CR (   1) N  13                /319. RY*(   3) C  31                    1.14   15.33    0.118
  90. CR (   1) N  13                /320. RY*(   4) C  31                    0.73   15.37    0.094
  91. CR (   1) C  14                /237. RY*(   1) H  15                    0.82   10.66    0.084
  91. CR (   1) C  14                /238. RY*(   1) H  16                    0.68   10.69    0.076
  91. CR (   1) C  14                /299. RY*(   2) C  28                    1.15   11.27    0.102
  91. CR (   1) C  14                /390. RY*(   3) C  46                    1.14   11.26    0.101
  92. CR (   1) C  17                /309. RY*(   3) C  29                    0.54   11.40    0.070
  92. CR (   1) C  17                /310. RY*(   4) C  29                    0.71   11.41    0.080
  92. CR (   1) C  17                /380. RY*(   3) C  44                    1.17   11.12    0.102
  92. CR (   1) C  17                /412. RY*(   4) C  51                    1.12   11.28    0.100
  93. CR (   1) C  18                /257. RY*(   1) H  19                    0.73   10.76    0.079
  93. CR (   1) C  18                /258. RY*(   1) H  20                    0.60   10.71    0.071
  93. CR (   1) C  18                /479. RY*(   3) C  71                    1.27   10.88    0.105
  93. CR (   1) C  18                /508. BD*(   1) N  13 - C  27            1.04   10.65    0.095
  93. CR (   1) C  18                /509. BD*(   1) N  13 - C  31            1.01   10.71    0.094
  94. CR (   1) C  21                /268. RY*(   1) H  22                    0.55   10.71    0.069
  94. CR (   1) C  21                /370. RY*(   3) C  42                    0.56   11.16    0.070
  94. CR (   1) C  21                /503. BD*(   1) O  11 - C  21            0.92   10.65    0.089
  94. CR (   1) C  21                /504. BD*(   1) O  11 - C  55            1.28   10.65    0.105
  94. CR (   1) C  21                /522. BD*(   1) C  21 - C  42            0.70   10.70    0.078
  95. CR (   1) C  23                /328. RY*(   2) C  33                    1.33   11.40    0.110
  95. CR (   1) C  23                /494. BD*(   1) O   5 - C  31            1.62   10.60    0.121
  95. CR (   1) C  23                /524. BD*(   1) C  23 - C  33            0.60   10.77    0.073
  96. CR (   1) C  24                /287. RY*(   1) H  25                    0.71   10.65    0.077
  96. CR (   1) C  24                /288. RY*(   1) H  26                    0.65   10.64    0.074
  96. CR (   1) C  24                /358. RY*(   2) C  39                    0.55   11.08    0.070
  96. CR (   1) C  24                /360. RY*(   4) C  39                    0.59   11.33    0.073
  96. CR (   1) C  24                /411. RY*(   3) C  51                    1.02   11.44    0.096
  97. CR (   1) C  27                /300. RY*(   3) C  28                    0.75   11.35    0.082
  97. CR (   1) C  27                /301. RY*(   4) C  28                    0.71   11.63    0.081
  97. CR (   1) C  27                /338. RY*(   3) C  34                    0.50   11.30    0.067
  97. CR (   1) C  27                /339. RY*(   4) C  34                    0.62   11.47    0.075
  97. CR (   1) C  27                /490. BD*(   1) O   1 - C  27            0.62   10.66    0.073
  97. CR (   1) C  27                /507. BD*(   1) N  13 - C  18            0.91   10.72    0.089
  97. CR (   1) C  27                /509. BD*(   1) N  13 - C  31            0.99   10.78    0.093
  97. CR (   1) C  27                /529. BD*(   1) C  27 - C  28            0.70   10.70    0.078
  98. CR (   1) C  28                /229. RY*(   2) C  14                    1.15   11.04    0.101
  98. CR (   1) C  28                /291. RY*(   3) C  27                    0.76   11.31    0.083
  98. CR (   1) C  28                /292. RY*(   4) C  27                    0.85   11.61    0.089
  98. CR (   1) C  28                /421. RY*(   3) C  53                    1.33   11.23    0.109
  98. CR (   1) C  28                /498. BD*(   1) O   7 - C  28            0.82   10.61    0.084
  98. CR (   1) C  28                /531. BD*(   1) C  28 - C  53            0.52   10.70    0.067
  99. CR (   1) C  29                /240. RY*(   2) C  17                    0.59   11.36    0.073
  99. CR (   1) C  29                /316. RY*(   1) H  30                    0.62   10.71    0.073
  99. CR (   1) C  29                /348. RY*(   3) C  36                    0.93   11.07    0.091
  99. CR (   1) C  29                /420. RY*(   2) C  53                    0.78   11.20    0.084
 100. CR (   1) C  31                /241. RY*(   3) C  17                    0.92   11.43    0.092
 100. CR (   1) C  31                /326. RY*(   1) H  32                    0.80   10.76    0.083
 100. CR (   1) C  31                /493. BD*(   1) O   5 - C  23            0.94   10.76    0.092
 100. CR (   1) C  31                /494. BD*(   1) O   5 - C  31            1.65   10.55    0.122
 100. CR (   1) C  31                /507. BD*(   1) N  13 - C  18            1.07   10.72    0.096
 100. CR (   1) C  31                /508. BD*(   1) N  13 - C  27            1.30   10.71    0.107
 100. CR (   1) C  31                /515. BD*(   1) C  17 - C  31            0.95   10.72    0.091
 101. CR (   1) C  33                /270. RY*(   2) C  23                    0.90   11.44    0.091
 101. CR (   1) C  33                /359. RY*(   3) C  39                    0.79   11.19    0.084
 101. CR (   1) C  33                /379. RY*(   2) C  44                    0.81   11.24    0.085
 101. CR (   1) C  33                /400. RY*(   3) C  48                    0.61   11.36    0.074
 101. CR (   1) C  33                /505. BD*(   1) O  12 - C  23            0.50   10.81    0.067
 102. CR (   1) C  34                /290. RY*(   2) C  27                    0.69   11.24    0.079
 102. CR (   1) C  34                /291. RY*(   3) C  27                    1.15   11.32    0.102
 102. CR (   1) C  34                /345. RY*(   1) H  35                    0.65   10.84    0.075
 102. CR (   1) C  34                /379. RY*(   2) C  44                    0.63   11.28    0.075
 102. CR (   1) C  34                /499. BD*(   1) O   9 - C  34            0.91   10.62    0.089
 102. CR (   1) C  34                /500. BD*(   1) O   9 - C  59            1.13   10.63    0.098
 103. CR (   1) C  36                /308. RY*(   2) C  29                    0.85   11.18    0.087
 103. CR (   1) C  36                /355. RY*(   1) H  37                    0.71   10.72    0.078
 103. CR (   1) C  36                /356. RY*(   1) H  38                    0.67   10.68    0.076
 103. CR (   1) C  36                /368. RY*(   1) C  42                    0.52   11.24    0.068
 103. CR (   1) C  36                /369. RY*(   2) C  42                    0.57   11.13    0.071
 104. CR (   1) C  39                /279. RY*(   2) C  24                    0.92   10.94    0.090
 104. CR (   1) C  39                /329. RY*(   3) C  33                    0.92   11.29    0.091
 104. CR (   1) C  39                /366. RY*(   1) H  40                    0.73   10.63    0.079
 104. CR (   1) C  39                /367. RY*(   1) H  41                    0.63   10.64    0.073
 105. CR (   1) C  42                /262. RY*(   4) C  21                    0.79   11.47    0.085
 105. CR (   1) C  42                /347. RY*(   2) C  36                    0.88   10.99    0.088
 105. CR (   1) C  42                /377. RY*(   1) H  43                    0.70   10.64    0.077
 105. CR (   1) C  42                /391. RY*(   4) C  46                    0.98   11.39    0.095
 106. CR (   1) C  44                /239. RY*(   1) C  17                    1.12   11.30    0.101
 106. CR (   1) C  44                /327. RY*(   1) C  33                    0.70   11.31    0.080
 106. CR (   1) C  44                /338. RY*(   3) C  34                    0.94   11.21    0.092
 106. CR (   1) C  44                /387. RY*(   1) H  45                    0.72   10.68    0.079
 107. CR (   1) C  46                /230. RY*(   3) C  14                    0.69   11.05    0.078
 107. CR (   1) C  46                /370. RY*(   3) C  42                    1.05   11.15    0.097
 107. CR (   1) C  46                /397. RY*(   1) H  47                    0.63   10.87    0.074
 107. CR (   1) C  46                /501. BD*(   1) O  10 - C  46            0.80   10.63    0.083
 107. CR (   1) C  46                /502. BD*(   1) O  10 - C  63            1.18   10.65    0.100
 108. CR (   1) C  48                /327. RY*(   1) C  33                    0.72   11.35    0.081
 108. CR (   1) C  48                /407. RY*(   1) H  49                    0.73   10.82    0.079
 108. CR (   1) C  48                /408. RY*(   1) H  50                    0.62   10.68    0.072
 108. CR (   1) C  48                /492. BD*(   1) O   3 - C  48            0.84   10.64    0.085
 108. CR (   1) C  48                /538. BD*(   1) C  33 - C  48            0.53   10.68    0.068
 109. CR (   1) C  51                /240. RY*(   2) C  17                    0.51   11.42    0.068
 109. CR (   1) C  51                /241. RY*(   3) C  17                    0.57   11.39    0.072
 109. CR (   1) C  51                /280. RY*(   3) C  24                    0.70   11.14    0.079
 109. CR (   1) C  51                /418. RY*(   1) H  52                    0.57   10.75    0.070
 109. CR (   1) C  51                /495. BD*(   1) O   6 - C  51            0.80   10.64    0.083
 109. CR (   1) C  51                /496. BD*(   1) O   6 - C  67            1.20   10.65    0.101
 109. CR (   1) C  51                /517. BD*(   1) C  17 - C  51            0.59   10.67    0.072
 110. CR (   1) C  53                /261. RY*(   3) C  21                    0.97   11.31    0.093
 110. CR (   1) C  53                /299. RY*(   2) C  28                    0.58   11.28    0.072
 110. CR (   1) C  53                /300. RY*(   3) C  28                    1.11   11.25    0.100
 110. CR (   1) C  53                /308. RY*(   2) C  29                    0.77   11.19    0.083
 110. CR (   1) C  53                /428. RY*(   1) H  54                    0.70   10.69    0.077
 110. CR (   1) C  53                /514. BD*(   1) C  17 - C  29            0.57   10.62    0.070
 111. CR (   1) C  55                /438. RY*(   1) H  56                    0.67   10.64    0.075
 111. CR (   1) C  55                /439. RY*(   1) H  57                    0.71   10.75    0.078
 111. CR (   1) C  55                /440. RY*(   1) H  58                    0.60   10.68    0.071
 111. CR (   1) C  55                /503. BD*(   1) O  11 - C  21            1.62   10.66    0.118
 111. CR (   1) C  55                /504. BD*(   1) O  11 - C  55            0.58   10.65    0.070
 112. CR (   1) C  59                /450. RY*(   1) H  60                    0.70   10.65    0.077
 112. CR (   1) C  59                /451. RY*(   1) H  61                    0.72   10.72    0.079
 112. CR (   1) C  59                /452. RY*(   1) H  62                    0.71   10.74    0.078
 112. CR (   1) C  59                /499. BD*(   1) O   9 - C  34            1.47   10.62    0.112
 112. CR (   1) C  59                /500. BD*(   1) O   9 - C  59            0.69   10.63    0.077
 113. CR (   1) C  63                /462. RY*(   1) H  64                    0.68   10.64    0.076
 113. CR (   1) C  63                /463. RY*(   1) H  65                    0.62   10.71    0.073
 113. CR (   1) C  63                /464. RY*(   1) H  66                    0.61   10.68    0.072
 113. CR (   1) C  63                /501. BD*(   1) O  10 - C  46            1.52   10.64    0.114
 113. CR (   1) C  63                /502. BD*(   1) O  10 - C  63            0.56   10.66    0.069
 114. CR (   1) C  67                /474. RY*(   1) H  68                    0.60   10.71    0.072
 114. CR (   1) C  67                /475. RY*(   1) H  69                    0.63   10.70    0.074
 114. CR (   1) C  67                /476. RY*(   1) H  70                    0.69   10.65    0.076
 114. CR (   1) C  67                /495. BD*(   1) O   6 - C  51            1.56   10.64    0.116
 114. CR (   1) C  67                /496. BD*(   1) O   6 - C  67            0.58   10.66    0.070
 115. CR (   1) C  71                /250. RY*(   3) C  18                    0.65   11.11    0.076
 115. CR (   1) C  71                /251. RY*(   4) C  18                    0.93   11.44    0.092
 115. CR (   1) C  71                /486. RY*(   1) H  72                    0.73   10.65    0.079
 115. CR (   1) C  71                /487. RY*(   1) H  73                    0.63   10.60    0.073
 115. CR (   1) C  71                /488. RY*(   1) H  74                    0.75   10.66    0.080
 116. LP (   1) O   1                /289. RY*(   1) C  27                    4.56    1.60    0.077
 116. LP (   1) O   1                /290. RY*(   2) C  27                    0.89    1.65    0.034
 116. LP (   1) O   1                /508. BD*(   1) N  13 - C  27            1.23    1.09    0.033
 116. LP (   1) O   1                /529. BD*(   1) C  27 - C  28            4.58    1.07    0.063
 116. LP (   1) O   1                /566. BD*(   1) C  71 - H  72            0.52    1.19    0.022
 117. LP (   2) O   1                /293. RY*(   5) C  27                    1.12    2.47    0.048
 117. LP (   2) O   1                /508. BD*(   1) N  13 - C  27            7.56    0.84    0.071
 117. LP (   2) O   1                /519. BD*(   1) C  18 - H  20            0.67    0.94    0.023
 117. LP (   2) O   1                /529. BD*(   1) C  27 - C  28            0.66    0.83    0.021
 117. LP (   2) O   1                /530. BD*(   1) C  27 - C  34            9.91    0.83    0.081
 117. LP (   2) O   1                /540. BD*(   1) C  34 - C  44            1.37    0.84    0.031
 118. LP (   1) O   3                /398. RY*(   1) C  48                    2.36    1.46    0.053
 118. LP (   1) O   3                /401. RY*(   4) C  48                    0.71    1.78    0.032
 118. LP (   1) O   3                /538. BD*(   1) C  33 - C  48            2.27    1.10    0.045
 118. LP (   1) O   3                /550. BD*(   1) C  48 - H  49            1.51    1.18    0.038
 118. LP (   1) O   3                /551. BD*(   1) C  48 - H  50            2.49    1.18    0.048
 119. LP (   2) O   3                /398. RY*(   1) C  48                    0.50    1.20    0.022
 119. LP (   2) O   3                /402. RY*(   5) C  48                    1.20    2.04    0.045
 119. LP (   2) O   3                /537. BD*(   1) C  33 - C  44            0.67    0.83    0.021
 119. LP (   2) O   3                /538. BD*(   1) C  33 - C  48            8.38    0.83    0.074
 119. LP (   2) O   3                /544. BD*(   1) C  39 - H  40            0.57    0.92    0.021
 119. LP (   2) O   3                /550. BD*(   1) C  48 - H  49            8.66    0.91    0.080
 120. LP (   1) O   5                /270. RY*(   2) C  23                    3.74    1.83    0.074
 120. LP (   1) O   5                /317. RY*(   1) C  31                    1.15    1.62    0.039
 120. LP (   1) O   5                /318. RY*(   2) C  31                    1.03    1.53    0.036
 120. LP (   1) O   5                /505. BD*(   1) O  12 - C  23            3.64    1.20    0.059
 120. LP (   1) O   5                /506. BD*(   2) O  12 - C  23            1.50    0.72    0.031
 120. LP (   1) O   5                /515. BD*(   1) C  17 - C  31            4.30    1.03    0.060
 120. LP (   1) O   5                /524. BD*(   1) C  23 - C  33            9.60    1.03    0.090
 120. LP (   1) O   5                /535. BD*(   1) C  31 - H  32            1.15    1.14    0.032
 120. LP (   1) O   5                /568. BD*(   1) C  71 - H  74            0.59    1.14    0.023
 121. LP (   2) O   5                /271. RY*(   3) C  23                    3.17    2.27    0.080
 121. LP (   2) O   5                /276. RY*(   8) C  23                    0.56    2.27    0.034
 121. LP (   2) O   5                /505. BD*(   1) O  12 - C  23            5.78    1.01    0.072
 121. LP (   2) O   5                /506. BD*(   2) O  12 - C  23           51.41    0.54    0.149
 121. LP (   2) O   5                /509. BD*(   1) N  13 - C  31            8.17    0.91    0.081
 121. LP (   2) O   5                /515. BD*(   1) C  17 - C  31            0.57    0.85    0.021
 121. LP (   2) O   5                /535. BD*(   1) C  31 - H  32            1.24    0.95    0.032
 122. LP (   1) O   6                /409. RY*(   1) C  51                    0.60    1.68    0.029
 122. LP (   1) O   6                /410. RY*(   2) C  51                    2.03    1.62    0.052
 122. LP (   1) O   6                /411. RY*(   3) C  51                    0.61    1.88    0.030
 122. LP (   1) O   6                /465. RY*(   1) C  67                    2.57    1.67    0.059
 122. LP (   1) O   6                /517. BD*(   1) C  17 - C  51            1.16    1.05    0.031
 122. LP (   1) O   6                /552. BD*(   1) C  51 - H  52            4.17    1.11    0.061
 122. LP (   1) O   6                /563. BD*(   1) C  67 - H  68            1.80    1.12    0.040
 122. LP (   1) O   6                /564. BD*(   1) C  67 - H  69            1.45    1.12    0.036
 122. LP (   1) O   6                /565. BD*(   1) C  67 - H  70            2.87    1.14    0.052
 123. LP (   2) O   6                /413. RY*(   5) C  51                    1.53    2.56    0.057
 123. LP (   2) O   6                /466. RY*(   2) C  67                    1.75    2.05    0.054
 123. LP (   2) O   6                /467. RY*(   3) C  67                    0.86    1.55    0.033
 123. LP (   2) O   6                /517. BD*(   1) C  17 - C  51            1.67    0.82    0.033
 123. LP (   2) O   6                /527. BD*(   1) C  24 - C  39            1.04    0.88    0.027
 123. LP (   2) O   6                /528. BD*(   1) C  24 - C  51            8.74    0.87    0.079
 123. LP (   2) O   6                /543. BD*(   1) C  36 - C  42            0.79    0.87    0.024
 123. LP (   2) O   6                /552. BD*(   1) C  51 - H  52            3.64    0.89    0.051
 123. LP (   2) O   6                /563. BD*(   1) C  67 - H  68            7.83    0.89    0.076
 123. LP (   2) O   6                /564. BD*(   1) C  67 - H  69            8.43    0.90    0.079
 124. LP (   1) O   7                /298. RY*(   1) C  28                    3.98    1.65    0.073
 124. LP (   1) O   7                /489. BD*(   1) O   1 - H   2            0.91    1.13    0.029
 124. LP (   1) O   7                /512. BD*(   1) C  14 - C  28            1.22    1.13    0.033
 124. LP (   1) O   7                /513. BD*(   1) C  14 - C  46            0.54    1.15    0.022
 124. LP (   1) O   7                /529. BD*(   1) C  27 - C  28            2.36    1.08    0.046
 124. LP (   1) O   7                /531. BD*(   1) C  28 - C  53            1.03    1.12    0.030
 125. LP (   2) O   7                /302. RY*(   5) C  28                    0.92    2.58    0.044
 125. LP (   2) O   7                /489. BD*(   1) O   1 - H   2            7.11    0.88    0.071
 125. LP (   2) O   7                /508. BD*(   1) N  13 - C  27            1.33    0.84    0.030
 125. LP (   2) O   7                /529. BD*(   1) C  27 - C  28            5.93    0.82    0.063
 125. LP (   2) O   7                /531. BD*(   1) C  28 - C  53            7.29    0.87    0.071
 125. LP (   2) O   7                /534. BD*(   1) C  29 - C  53            0.88    0.86    0.025
 125. LP (   2) O   7                /555. BD*(   1) C  55 - H  57            0.58    0.93    0.021
 126. LP (   1) O   9                /336. RY*(   1) C  34                    0.69    1.73    0.031
 126. LP (   1) O   9                /337. RY*(   2) C  34                    1.81    1.60    0.049
 126. LP (   1) O   9                /441. RY*(   1) C  59                    1.45    1.57    0.043
 126. LP (   1) O   9                /497. BD*(   1) O   7 - H   8            2.47    1.09    0.047
 126. LP (   1) O   9                /530. BD*(   1) C  27 - C  34            1.27    1.03    0.032
 126. LP (   1) O   9                /539. BD*(   1) C  34 - H  35            2.70    1.11    0.049
 126. LP (   1) O   9                /540. BD*(   1) C  34 - C  44            1.68    1.05    0.037
 126. LP (   1) O   9                /557. BD*(   1) C  59 - H  60            2.51    1.14    0.048
 126. LP (   1) O   9                /558. BD*(   1) C  59 - H  61            3.70    1.13    0.058
 127. LP (   2) O   9                /340. RY*(   5) C  34                    1.35    2.62    0.054
 127. LP (   2) O   9                /441. RY*(   1) C  59                    0.59    1.39    0.026
 127. LP (   2) O   9                /443. RY*(   3) C  59                    1.20    2.43    0.049
 127. LP (   2) O   9                /444. RY*(   4) C  59                    0.58    1.43    0.026
 127. LP (   2) O   9                /497. BD*(   1) O   7 - H   8           10.29    0.92    0.088
 127. LP (   2) O   9                /508. BD*(   1) N  13 - C  27            0.83    0.87    0.024
 127. LP (   2) O   9                /530. BD*(   1) C  27 - C  34            7.67    0.86    0.073
 127. LP (   2) O   9                /539. BD*(   1) C  34 - H  35            3.41    0.93    0.051
 127. LP (   2) O   9                /540. BD*(   1) C  34 - C  44            1.79    0.87    0.036
 127. LP (   2) O   9                /558. BD*(   1) C  59 - H  61            4.55    0.95    0.060
 127. LP (   2) O   9                /559. BD*(   1) C  59 - H  62            8.00    0.94    0.079
 128. LP (   1) O  10                /388. RY*(   1) C  46                    1.33    1.60    0.041
 128. LP (   1) O  10                /389. RY*(   2) C  46                    1.43    1.71    0.045
 128. LP (   1) O  10                /453. RY*(   1) C  63                    2.52    1.71    0.059
 128. LP (   1) O  10                /512. BD*(   1) C  14 - C  28            0.59    1.08    0.023
 128. LP (   1) O  10                /513. BD*(   1) C  14 - C  46            1.22    1.10    0.033
 128. LP (   1) O  10                /547. BD*(   1) C  42 - C  46            0.65    1.07    0.023
 128. LP (   1) O  10                /549. BD*(   1) C  46 - H  47            3.09    1.13    0.053
 128. LP (   1) O  10                /560. BD*(   1) C  63 - H  64            2.83    1.14    0.051
 128. LP (   1) O  10                /561. BD*(   1) C  63 - H  65            1.68    1.12    0.039
 128. LP (   1) O  10                /562. BD*(   1) C  63 - H  66            1.78    1.11    0.040
 129. LP (   2) O  10                /392. RY*(   5) C  46                    1.41    2.36    0.052
 129. LP (   2) O  10                /454. RY*(   2) C  63                    1.79    2.06    0.055
 129. LP (   2) O  10                /455. RY*(   3) C  63                    0.81    1.43    0.031
 129. LP (   2) O  10                /513. BD*(   1) C  14 - C  46            1.01    0.87    0.027
 129. LP (   2) O  10                /543. BD*(   1) C  36 - C  42            0.65    0.85    0.021
 129. LP (   2) O  10                /547. BD*(   1) C  42 - C  46            9.58    0.84    0.081
 129. LP (   2) O  10                /549. BD*(   1) C  46 - H  47            4.58    0.90    0.058
 129. LP (   2) O  10                /561. BD*(   1) C  63 - H  65            8.91    0.89    0.081
 129. LP (   2) O  10                /562. BD*(   1) C  63 - H  66            8.30    0.89    0.078
 130. LP (   1) O  11                /259. RY*(   1) C  21                    2.28    1.61    0.055
 130. LP (   1) O  11                /260. RY*(   2) C  21                    1.49    1.80    0.047
 130. LP (   1) O  11                /429. RY*(   1) C  55                    2.47    1.62    0.057
 130. LP (   1) O  11                /510. BD*(   1) C  14 - H  15            0.54    1.14    0.022
 130. LP (   1) O  11                /521. BD*(   1) C  21 - H  22            1.98    1.12    0.042
 130. LP (   1) O  11                /522. BD*(   1) C  21 - C  42            1.83    1.07    0.040
 130. LP (   1) O  11                /523. BD*(   1) C  21 - C  53            2.35    1.04    0.044
 130. LP (   1) O  11                /554. BD*(   1) C  55 - H  56            2.80    1.14    0.051
 130. LP (   1) O  11                /555. BD*(   1) C  55 - H  57            1.04    1.13    0.031
 130. LP (   1) O  11                /556. BD*(   1) C  55 - H  58            2.32    1.11    0.046
 131. LP (   2) O  11                /263. RY*(   5) C  21                    1.29    2.43    0.051
 131. LP (   2) O  11                /431. RY*(   3) C  55                    2.01    2.39    0.063
 131. LP (   2) O  11                /521. BD*(   1) C  21 - H  22            7.99    0.90    0.077
 131. LP (   2) O  11                /523. BD*(   1) C  21 - C  53           10.49    0.82    0.084
 131. LP (   2) O  11                /555. BD*(   1) C  55 - H  57            9.04    0.90    0.082
 131. LP (   2) O  11                /556. BD*(   1) C  55 - H  58            6.93    0.89    0.071
 132. LP (   1) O  12                /269. RY*(   1) C  23                   18.01    1.37    0.140
 132. LP (   1) O  12                /491. BD*(   1) O   3 - H   4            2.46    1.25    0.050
 132. LP (   1) O  12                /524. BD*(   1) C  23 - C  33            4.29    1.19    0.065
 133. LP (   2) O  12                /270. RY*(   2) C  23                    3.27    1.60    0.067
 133. LP (   2) O  12                /272. RY*(   4) C  23                    0.66    1.61    0.030
 133. LP (   2) O  12                /273. RY*(   5) C  23                    0.57    1.53    0.027
 133. LP (   2) O  12                /274. RY*(   6) C  23                    2.42    2.06    0.065
 133. LP (   2) O  12                /491. BD*(   1) O   3 - H   4            7.27    0.86    0.073
 133. LP (   2) O  12                /493. BD*(   1) O   5 - C  23           36.91    0.85    0.160
 133. LP (   2) O  12                /494. BD*(   1) O   5 - C  31            0.88    0.64    0.021
 133. LP (   2) O  12                /524. BD*(   1) C  23 - C  33           17.74    0.80    0.108
 133. LP (   2) O  12                /537. BD*(   1) C  33 - C  44            0.53    0.81    0.019
 134. LP (   1) N  13                /249. RY*(   2) C  18                    1.38    1.34    0.040
 134. LP (   1) N  13                /250. RY*(   3) C  18                    0.68    1.27    0.028
 134. LP (   1) N  13                /293. RY*(   5) C  27                    0.67    2.38    0.037
 134. LP (   1) N  13                /321. RY*(   5) C  31                    1.80    2.48    0.063
 134. LP (   1) N  13                /490. BD*(   1) O   1 - C  27            4.53    0.70    0.052
 134. LP (   1) N  13                /494. BD*(   1) O   5 - C  31           35.19    0.59    0.131
 134. LP (   1) N  13                /498. BD*(   1) O   7 - C  28            1.54    0.68    0.030
 134. LP (   1) N  13                /499. BD*(   1) O   9 - C  34            0.77    0.69    0.021
 134. LP (   1) N  13                /515. BD*(   1) C  17 - C  31            1.38    0.76    0.030
 134. LP (   1) N  13                /518. BD*(   1) C  18 - H  19            1.63    0.86    0.035
 134. LP (   1) N  13                /519. BD*(   1) C  18 - H  20            2.75    0.85    0.045
 134. LP (   1) N  13                /520. BD*(   1) C  18 - C  71            9.19    0.81    0.080
 134. LP (   1) N  13                /529. BD*(   1) C  27 - C  28            8.62    0.74    0.074
 134. LP (   1) N  13                /530. BD*(   1) C  27 - C  34            3.12    0.74    0.044
 134. LP (   1) N  13                /535. BD*(   1) C  31 - H  32            2.90    0.86    0.047
 134. LP (   1) N  13                /567. BD*(   1) C  71 - H  73            0.58    0.85    0.021
 494. BD*(   1) O   5 - C  31        /156. RY*(   2) O   5                    1.06    1.32    0.135
 494. BD*(   1) O   5 - C  31        /317. RY*(   1) C  31                    0.81    0.75    0.087
 494. BD*(   1) O   5 - C  31        /321. RY*(   5) C  31                    0.52    1.89    0.113
 494. BD*(   1) O   5 - C  31        /493. BD*(   1) O   5 - C  23            4.32    0.21    0.084
 494. BD*(   1) O   5 - C  31        /514. BD*(   1) C  17 - C  29            1.32    0.18    0.049
 494. BD*(   1) O   5 - C  31        /516. BD*(   1) C  17 - C  44            0.66    0.17    0.034
 494. BD*(   1) O   5 - C  31        /524. BD*(   1) C  23 - C  33            0.86    0.17    0.034
 506. BD*(   2) O  12 - C  23        /211. RY*(   2) O  12                    1.28    1.09    0.104
 506. BD*(   2) O  12 - C  23        /269. RY*(   1) C  23                    0.61    0.48    0.046
 506. BD*(   2) O  12 - C  23        /271. RY*(   3) C  23                    1.22    1.74    0.127
 506. BD*(   2) O  12 - C  23        /276. RY*(   8) C  23                    0.83    1.73    0.106
 506. BD*(   2) O  12 - C  23        /494. BD*(   1) O   5 - C  31            1.08    0.14    0.027
 506. BD*(   2) O  12 - C  23        /505. BD*(   1) O  12 - C  23           13.00    0.47    0.197
 506. BD*(   2) O  12 - C  23        /536. BD*(   1) C  33 - C  39            1.29    0.32    0.053
 506. BD*(   2) O  12 - C  23        /537. BD*(   1) C  33 - C  44            0.75    0.32    0.040


 Natural Bond Orbitals (Summary):

                                                            Principal Delocalizations
           NBO                        Occupancy    Energy   (geminal,vicinal,remote)
 ====================================================================================
 Molecular unit  1  (C25H39NO9)
     1. BD (   1) O   1 - H   2          1.98532    -0.80588  508(v),289(v),531(r),530(v)
                                                    529(v)
     2. BD (   1) O   1 - C  27          1.99010    -0.96716  540(v),531(v),509(v),530(g)
                                                    289(g),298(v),529(g)
     3. BD (   1) O   3 - H   4          1.98886    -0.78951  551(v),398(v),403(v),399(v)
     4. BD (   1) O   3 - C  48          1.99585    -0.93106  537(v),538(g)
     5. BD (   1) O   5 - C  23          1.99335    -1.06014  317(v),538(v),327(v),270(g)
     6. BD (   1) O   5 - C  31          1.98372    -0.88996  505(v),270(v),514(v),506(v)
                                                    273(v),275(v)
     7. BD (   1) O   6 - C  51          1.98862    -0.93157  516(v),527(v),565(v),467(v)
                                                    239(v),517(g)
     8. BD (   1) O   6 - C  67          1.99189    -0.91555  517(v),409(v),239(r)
     9. BD (   1) O   7 - H   8          1.98841    -0.81029  512(v),298(v),303(v)
    10. BD (   1) O   7 - C  28          1.98754    -0.92966  508(v),513(v),534(v),531(g)
    11. BD (   1) O   9 - C  34          1.98889    -0.94478  442(v),508(v),557(v),516(v)
                                                    378(v)
    12. BD (   1) O   9 - C  59          1.99253    -0.91977  336(v),540(v)
    13. BD (   1) O  10 - C  46          1.98759    -0.90839  512(v),560(v),455(v),543(v)
                                                    368(v)
    14. BD (   1) O  10 - C  63          1.99266    -0.90382  513(v),388(v),389(v)
    15. BD (   1) O  11 - C  21          1.99068    -0.94310  430(v),554(v),543(v),534(v)
    16. BD (   1) O  11 - C  55          1.99192    -0.90212  522(v),259(v),262(v),503(g)
    17. BD (   1) O  12 - C  23          1.99418    -1.11305  494(v),269(g),524(g),327(v)
    18. BD (   2) O  12 - C  23          1.99122    -0.55897  536(v),537(v),494(v),506(g)
                                                    524(g)
    19. BD (   1) N  13 - C  18          1.97989    -0.79428  509(g),508(g),515(v),317(v)
                                                    567(v),530(v),490(v),289(v)
                                                    478(v),290(v)
    20. BD (   1) N  13 - C  27          1.97342    -0.81796  509(g),507(g),499(v),318(v)
                                                    498(v),489(v),529(g),248(v)
                                                    535(v),300(v),338(v),530(g)
    21. BD (   1) N  13 - C  31          1.97807    -0.85987  508(g),507(g),517(v),515(g)
                                                    248(v),490(v),289(v),240(v)
                                                    290(v),157(v),518(v),493(v)
    22. BD (   1) C  14 - H  15          1.96476    -0.54563  529(v),549(v),498(v),501(v)
                                                    512(g),513(g),390(v),299(v)
    23. BD (   1) C  14 - H  16          1.97812    -0.56425  531(v),547(v),512(g),513(g)
                                                    518(r),510(g),389(v)
    24. BD (   1) C  14 - C  28          1.96538    -0.68049  530(v),531(g),529(g),497(v)
                                                    501(v),289(v),553(v),388(v)
                                                    513(g),419(v),174(v),511(g)
                                                    510(g),290(v)
    25. BD (   1) C  14 - C  46          1.97451    -0.68241  502(v),498(v),512(g),547(g)
                                                    546(v),298(v),193(v),549(g)
                                                    511(g),510(g),369(v)
    26. BD (   1) C  17 - C  29          1.95646    -0.67741  494(v),528(v),516(g),515(g)
                                                    517(g),537(v),534(g),533(g)
                                                    410(v),532(g),318(v),379(v)
                                                    523(v),543(v),346(v),378(v)
                                                    347(v)
    27. BD (   1) C  17 - C  31          1.96081    -0.70969  507(v),548(v),516(g),514(g)
                                                    517(g),409(v),535(g),509(g)
                                                    307(v),552(v),532(v),155(v)
                                                    381(v),378(v),220(v)
    28. BD (   1) C  17 - C  44          1.95301    -0.67964  535(v),538(v),514(g),537(g)
                                                    533(v),495(v),517(g),308(v)
                                                    515(g),540(g),548(g),499(v)
                                                    328(v),319(v),494(v),329(v)
                                                    539(v),339(v)
    29. BD (   1) C  17 - C  51          1.95739    -0.67929  534(v),514(g),496(v),509(v)
                                                    516(g),515(g),540(v),528(g)
                                                    526(v),307(v),278(v),308(v)
                                                    165(v),317(v),552(g),319(v)
                                                    164(v),379(v),378(v)
    30. BD (   1) C  18 - H  19          1.98071    -0.57507  509(v),568(v),477(v),511(r)
    31. BD (   1) C  18 - H  20          1.98078    -0.57177  508(v),566(v),477(v)
    32. BD (   1) C  18 - C  71          1.99046    -0.68364  219(v),518(g),508(v),507(g)
                                                    519(g),567(g),568(g),566(g)
    33. BD (   1) C  21 - H  22          1.97792    -0.57431  547(v),531(v),522(g),369(v)
                                                    201(v)
    34. BD (   1) C  21 - C  42          1.96612    -0.66919  553(v),504(v),541(v),523(g)
                                                    549(v),547(g),543(g),546(g)
                                                    348(v),202(v),521(g),420(v)
                                                    421(v),390(v),503(g)
    35. BD (   1) C  21 - C  53          1.96625    -0.66407  514(v),546(v),529(v),534(g)
                                                    531(g),522(g),553(g),299(v)
                                                    309(v),368(v),370(v),201(v)
                                                    521(g),533(v),300(v)
    36. BD (   1) C  23 - C  33          1.96941    -0.73030  545(v),548(v),210(v),537(g)
                                                    551(v),505(g),536(g),155(v)
                                                    538(g),399(v),378(v),358(v)
    37. BD (   1) C  24 - H  25          1.97515    -0.56911  545(v),552(v),495(v),357(v)
                                                    506(r),527(g)
    38. BD (   1) C  24 - H  26          1.97458    -0.56815  517(v),536(v),528(g),527(g)
                                                    359(v)
    39. BD (   1) C  24 - C  39          1.97617    -0.68951  495(v),538(v),536(g),528(g)
                                                    526(g),412(v),544(g),545(g)
                                                    525(g),409(v),328(v),327(v)
    40. BD (   1) C  24 - C  51          1.97898    -0.69826  517(g),544(v),514(v),527(g)
                                                    357(v),164(v),526(g),552(g)
                                                    525(g),496(v),358(v),239(v)
    41. BD (   1) C  27 - C  28          1.96424    -0.69347  531(g),512(g),336(v),523(v)
                                                    219(v),228(v),530(g),508(g)
                                                    539(v),420(v),173(v),510(v)
                                                    509(v),507(v),135(v)
    42. BD (   1) C  27 - C  34          1.97087    -0.70353  507(v),512(v),299(v),540(g)
                                                    529(g),135(v),537(v),380(v)
                                                    539(g),500(v),508(g),220(v)
                                                    183(v)
    43. BD (   1) C  28 - C  53          1.96371    -0.68745  490(v),512(g),534(g),523(g)
                                                    529(g),511(v),291(v),259(v)
                                                    521(v),307(v),553(g),532(v)
                                                    230(v),173(v),308(v)
    44. BD (   1) C  29 - H  30          1.96471    -0.55301  531(v),515(v),541(v),534(g)
                                                    514(g),542(v),346(v),533(g)
    45. BD (   1) C  29 - C  36          1.97348    -0.65502  516(v),514(g),553(v),546(v)
                                                    534(g),369(v),543(g),532(g)
                                                    541(g),503(r),239(v),421(v)
                                                    542(g),240(v)
    46. BD (   1) C  29 - C  53          1.96143    -0.66451  503(v),498(v),514(g),531(g)
                                                    523(g),517(v),533(g),542(v)
                                                    553(g),241(v),532(g),262(v)
                                                    299(v),347(v),541(v),298(v)
    47. BD (   1) C  31 - H  32          1.97231    -0.60212  508(v),493(v),516(v),515(g)
                                                    509(g),241(v),156(v)
    48. BD (   1) C  33 - C  39          1.94760    -0.67799  506(v),537(g),540(v),526(v)
                                                    538(g),550(v),505(v),524(g)
                                                    527(g),278(v),380(v),399(v)
                                                    398(v),269(v),544(g),493(v)
                                                    545(g),273(v)
    49. BD (   1) C  33 - C  44          1.95323    -0.68558  514(v),506(v),505(v),536(g)
                                                    516(g),492(v),538(g),540(g)
                                                    544(v),530(v),240(v),357(v)
                                                    336(v),548(g),524(g),398(v)
    50. BD (   1) C  33 - C  48          1.96505    -0.69052  493(v),537(g),527(v),536(g)
                                                    516(v),524(g),269(v),358(v)
                                                    380(v),506(v),145(v),551(g)
                                                    550(g)
    51. BD (   1) C  34 - H  35          1.97143    -0.59380  529(v),490(v),548(v),379(v)
                                                    506(r),516(v),540(g),530(g)
                                                    289(v),536(r)
    52. BD (   1) C  34 - C  44          1.96602    -0.69209  517(v),536(v),500(v),516(g)
                                                    537(g),490(v),530(g),290(v)
                                                    548(g),183(v),539(g),328(v)
                                                    329(v),327(v),239(v)
    53. BD (   1) C  36 - H  37          1.98313    -0.56759  522(v),532(v),543(g),533(g)
                                                    309(v),534(v)
    54. BD (   1) C  36 - H  38          1.98127    -0.56072  547(v),534(v),514(v),307(v)
                                                    532(v),533(g),543(g),546(v)
                                                    368(v)
    55. BD (   1) C  36 - C  42          1.96771    -0.65857  503(v),501(v),514(v),388(v)
                                                    533(g),547(g),522(g),546(g)
                                                    542(g),541(g),259(v),308(v)
    56. BD (   1) C  39 - H  40          1.97790    -0.56861  537(v),528(v),536(g),527(g)
                                                    280(v)
    57. BD (   1) C  39 - H  41          1.97512    -0.56818  524(v),525(v),506(r),536(g)
                                                    329(v),527(g)
    58. BD (   1) C  42 - H  43          1.97080    -0.56170  523(v),513(v),533(v),501(v)
                                                    543(g),547(g),522(g),542(v)
    59. BD (   1) C  42 - C  46          1.97132    -0.66856  346(v),521(v),511(v),513(g)
                                                    543(g),542(v),522(g),229(v)
                                                    192(v),546(g),549(g),261(v)
                                                    502(v)
    60. BD (   1) C  44 - H  45          1.96898    -0.57696  524(v),515(v),499(v),539(v)
                                                    537(g),516(g),530(v),540(g)
    61. BD (   1) C  46 - H  47          1.97983    -0.57143  522(v),510(v),228(v),513(g)
                                                    369(v)
    62. BD (   1) C  48 - H  49          1.98577    -0.58965  536(v),145(v)
    63. BD (   1) C  48 - H  50          1.98113    -0.58125  524(v),491(v),146(v),538(g)
    64. BD (   1) C  51 - H  52          1.97495    -0.58034  515(v),525(v),517(g),278(v)
                                                    240(v),279(v)
    65. BD (   1) C  53 - H  54          1.96834    -0.56954  512(v),533(v),498(v),522(v)
                                                    534(g),531(g),523(g),300(v)
                                                    307(v)
    66. BD (   1) C  55 - H  56          1.99163    -0.58771  503(v),202(v)
    67. BD (   1) C  55 - H  57          1.99647    -0.58988  503(v)
    68. BD (   1) C  55 - H  58          1.99644    -0.59060  503(v),522(r)
    69. BD (   1) C  59 - H  60          1.99063    -0.60155  499(v)
    70. BD (   1) C  59 - H  61          1.99706    -0.60725  499(v)
    71. BD (   1) C  59 - H  62          1.99482    -0.60583  550(r),499(v)
    72. BD (   1) C  63 - H  64          1.99121    -0.58730  501(v),193(v)
    73. BD (   1) C  63 - H  65          1.99665    -0.59025  501(v),192(v)
    74. BD (   1) C  63 - H  66          1.99654    -0.58846  501(v)
    75. BD (   1) C  67 - H  68          1.99644    -0.59718  495(v)
    76. BD (   1) C  67 - H  69          1.99652    -0.59820  495(v)
    77. BD (   1) C  67 - H  70          1.99090    -0.59479  495(v)
    78. BD (   1) C  71 - H  72          1.98800    -0.55894  519(v),248(v)
    79. BD (   1) C  71 - H  73          1.98431    -0.56044  507(v)
    80. BD (   1) C  71 - H  74          1.98840    -0.56111  518(v),248(v)
    81. CR (   1) O   1                  1.99973   -19.05310  289(v),290(v)
    82. CR (   1) O   3                  1.99978   -19.05606  398(v)
    83. CR (   1) O   5                  1.99960   -19.09538  270(v),317(v),318(v),524(v)
    84. CR (   1) O   6                  1.99968   -19.06586  410(v),465(v),409(v),467(v)
    85. CR (   1) O   7                  1.99976   -19.05074  298(v),182(v)
    86. CR (   1) O   9                  1.99969   -19.08957  337(v),441(v),336(v),442(v)
    87. CR (   1) O  10                  1.99968   -19.05370  388(v),453(v),389(v),455(v)
    88. CR (   1) O  11                  1.99967   -19.05624  259(v),429(v),430(v),260(v)
    89. CR (   1) O  12                  1.99969   -19.00058  269(v),524(v)
    90. CR (   1) N  13                  1.99905   -14.28591  290(v),318(v),249(v),319(v)
                                                    320(v),289(v),250(v)
    91. CR (   1) C  14                  1.99905   -10.14683  299(v),390(v),237(v),238(v)
    92. CR (   1) C  17                  1.99883   -10.18936  380(v),412(v),310(v),309(v)
    93. CR (   1) C  18                  1.99921   -10.20312  479(v),508(v),509(v),257(v)
                                                    258(v)
    94. CR (   1) C  21                  1.99884   -10.22524  504(v),503(g),522(g),370(v)
                                                    268(v)
    95. CR (   1) C  23                  1.99907   -10.32154  494(v),328(v),524(g)
    96. CR (   1) C  24                  1.99910   -10.16440  411(v),287(v),288(v),360(v)
                                                    358(v)
    97. CR (   1) C  27                  1.99871   -10.26966  509(v),507(v),300(v),529(g)
                                                    301(v),490(g),339(v),338(v)
                                                    530(g)
    98. CR (   1) C  28                  1.99869   -10.23115  421(v),229(v),292(v),498(g)
                                                    291(v),531(g)
    99. CR (   1) C  29                  1.99907   -10.17620  348(v),420(v),316(v),240(v)
   100. CR (   1) C  31                  1.99886   -10.27080  494(g),508(v),507(v),493(v)
                                                    515(g),241(v),326(v)
   101. CR (   1) C  33                  1.99883   -10.19359  270(v),379(v),359(v),400(v)
                                                    505(v)
   102. CR (   1) C  34                  1.99882   -10.23997  291(v),500(v),499(g),290(v)
                                                    345(v),379(v)
   103. CR (   1) C  36                  1.99916   -10.15982  308(v),355(v),356(v),369(v)
                                                    368(v)
   104. CR (   1) C  39                  1.99913   -10.17178  329(v),279(v),366(v),367(v)
   105. CR (   1) C  42                  1.99893   -10.16017  391(v),347(v),262(v),377(v)
   106. CR (   1) C  44                  1.99899   -10.18210  239(v),338(v),387(v),327(v)
   107. CR (   1) C  46                  1.99891   -10.22128  502(v),370(v),501(g),230(v)
                                                    397(v)
   108. CR (   1) C  48                  1.99910   -10.23022  492(g),407(v),327(v),408(v)
                                                    538(g)
   109. CR (   1) C  51                  1.99891   -10.23300  496(v),495(g),280(v),517(g)
                                                    241(v),418(v),240(v)
   110. CR (   1) C  53                  1.99892   -10.16380  300(v),261(v),308(v),428(v)
                                                    299(v),514(v)
   111. CR (   1) C  55                  1.99931   -10.22976  503(v),439(v),438(v),440(v)
                                                    504(g)
   112. CR (   1) C  59                  1.99929   -10.24475  499(v),451(v),452(v),450(v)
                                                    500(g)
   113. CR (   1) C  63                  1.99932   -10.23025  501(v),462(v),463(v),464(v)
                                                    502(g)
   114. CR (   1) C  67                  1.99932   -10.23902  495(v),476(v),475(v),474(v)
                                                    496(g)
   115. CR (   1) C  71                  1.99928   -10.15525  251(v),488(v),486(v),250(v)
                                                    487(v)
   116. LP (   1) O   1                  1.97077    -0.64471  529(v),289(v),508(v),290(v)
                                                    566(r)
   117. LP (   2) O   1                  1.94129    -0.40037  530(v),508(v),540(r),293(v)
                                                    519(r),529(v)
   118. LP (   1) O   3                  1.97911    -0.64434  551(v),398(v),538(v),550(v)
                                                    401(v)
   119. LP (   2) O   3                  1.95414    -0.37564  550(v),538(v),402(v),537(r)
                                                    544(r)
   120. LP (   1) O   5                  1.95182    -0.58363  524(v),515(v),270(v),505(v)
                                                    506(v),317(v),535(v),318(v)
                                                    568(r)
   121. LP (   2) O   5                  1.77480    -0.39914  506(v),509(v),505(v),271(v)
                                                    535(v),276(v),515(v)
   122. LP (   1) O   6                  1.95849    -0.60455  552(v),565(v),465(v),410(v)
                                                    563(v),564(v),517(v),411(v)
                                                    409(v)
   123. LP (   2) O   6                  1.92447    -0.38126  528(v),564(v),563(v),552(v)
                                                    466(v),517(v),413(v),527(r)
                                                    467(v),543(r)
   124. LP (   1) O   7                  1.97633    -0.64623  298(v),529(v),512(v),531(v)
                                                    489(r),513(r)
   125. LP (   2) O   7                  1.93700    -0.39606  531(v),489(r),529(v),508(r)
                                                    302(v),534(r),555(r)
   126. LP (   1) O   9                  1.95971    -0.60329  558(v),539(v),557(v),497(r)
                                                    337(v),540(v),441(v),530(v)
                                                    336(v)
   127. LP (   2) O   9                  1.91443    -0.42523  497(r),559(v),530(v),558(v)
                                                    539(v),540(v),340(v),443(v)
                                                    508(r),441(v),444(v)
   128. LP (   1) O  10                  1.96332    -0.59718  549(v),560(v),453(v),562(v)
                                                    561(v),389(v),388(v),513(v)
                                                    547(v),512(r)
   129. LP (   2) O  10                  1.92089    -0.36748  547(v),561(v),562(v),549(v)
                                                    454(v),392(v),513(v),455(v)
                                                    543(r)
   130. LP (   1) O  11                  1.95853    -0.59474  554(v),429(v),523(v),556(v)
                                                    259(v),521(v),522(v),260(v)
                                                    555(v),510(r)
   131. LP (   2) O  11                  1.91770    -0.37229  523(v),555(v),521(v),556(v)
                                                    431(v),263(v)
   132. LP (   1) O  12                  1.96886    -0.74514  269(v),524(v),491(r)
   133. LP (   2) O  12                  1.85843    -0.35560  493(v),524(v),491(r),270(v)
                                                    274(v),494(r),272(v),273(v)
                                                    537(r)
   134. LP (   1) N  13                  1.80805    -0.31056  494(v),520(v),529(v),490(v)
                                                    530(v),535(v),519(v),321(v)
                                                    518(v),498(r),249(v),515(v)
                                                    499(r),250(v),293(v),567(r)
   135. RY*(   1) O   1                  0.00271     1.29195   
   136. RY*(   2) O   1                  0.00108     1.48859   
   137. RY*(   3) O   1                  0.00050     1.82825   
   138. RY*(   4) O   1                  0.00018     1.25357   
   139. RY*(   5) O   1                  0.00005     2.85967   
   140. RY*(   6) O   1                  0.00002     2.92635   
   141. RY*(   7) O   1                  0.00002     2.98936   
   142. RY*(   8) O   1                  0.00002     2.94779   
   143. RY*(   9) O   1                  0.00001     2.93682   
   144. RY*(   1) H   2                  0.00369     0.58567   
   145. RY*(   1) O   3                  0.00186     1.28494   
   146. RY*(   2) O   3                  0.00097     1.54387   
   147. RY*(   3) O   3                  0.00020     1.62556   
   148. RY*(   4) O   3                  0.00006     1.40114   
   149. RY*(   5) O   3                  0.00002     3.04438   
   150. RY*(   6) O   3                  0.00001     2.61176   
   151. RY*(   7) O   3                  0.00000     2.73922   
   152. RY*(   8) O   3                  0.00000     2.78832   
   153. RY*(   9) O   3                  0.00000     3.01523   
   154. RY*(   1) H   4                  0.00276     0.54810   
   155. RY*(   1) O   5                  0.00334     1.55752   
   156. RY*(   2) O   5                  0.00224     1.60112   
   157. RY*(   3) O   5                  0.00167     1.39310   
   158. RY*(   4) O   5                  0.00053     2.26613   
   159. RY*(   5) O   5                  0.00016     2.93554   
   160. RY*(   6) O   5                  0.00006     2.78995   
   161. RY*(   7) O   5                  0.00003     2.92922   
   162. RY*(   8) O   5                  0.00002     2.85433   
   163. RY*(   9) O   5                  0.00001     2.79644   
   164. RY*(   1) O   6                  0.00321     1.42722   
   165. RY*(   2) O   6                  0.00248     1.44905   
   166. RY*(   3) O   6                  0.00036     2.17067   
   167. RY*(   4) O   6                  0.00021     2.25493   
   168. RY*(   5) O   6                  0.00018     2.56024   
   169. RY*(   6) O   6                  0.00007     2.44343   
   170. RY*(   7) O   6                  0.00005     2.94953   
   171. RY*(   8) O   6                  0.00001     2.86871   
   172. RY*(   9) O   6                  0.00002     2.79172   
   173. RY*(   1) O   7                  0.00259     1.31100   
   174. RY*(   2) O   7                  0.00168     1.49715   
   175. RY*(   3) O   7                  0.00066     1.75968   
   176. RY*(   4) O   7                  0.00013     1.37331   
   177. RY*(   5) O   7                  0.00005     2.95634   
   178. RY*(   6) O   7                  0.00001     2.90924   
   179. RY*(   7) O   7                  0.00001     2.83843   
   180. RY*(   8) O   7                  0.00002     3.00592   
   181. RY*(   9) O   7                  0.00001     2.82512   
   182. RY*(   1) H   8                  0.00360     0.67434   
   183. RY*(   1) O   9                  0.00320     1.34690   
   184. RY*(   2) O   9                  0.00201     1.51832   
   185. RY*(   3) O   9                  0.00040     1.75937   
   186. RY*(   4) O   9                  0.00029     2.45296   
   187. RY*(   5) O   9                  0.00021     2.81434   
   188. RY*(   6) O   9                  0.00009     2.39975   
   189. RY*(   7) O   9                  0.00005     2.83466   
   190. RY*(   8) O   9                  0.00002     2.83865   
   191. RY*(   9) O   9                  0.00001     2.78225   
   192. RY*(   1) O  10                  0.00307     1.31901   
   193. RY*(   2) O  10                  0.00252     1.42198   
   194. RY*(   3) O  10                  0.00031     2.28596   
   195. RY*(   4) O  10                  0.00022     1.98203   
   196. RY*(   5) O  10                  0.00018     2.75771   
   197. RY*(   6) O  10                  0.00008     2.48757   
   198. RY*(   7) O  10                  0.00002     2.97179   
   199. RY*(   8) O  10                  0.00001     2.81739   
   200. RY*(   9) O  10                  0.00001     2.74026   
   201. RY*(   1) O  11                  0.00291     1.36323   
   202. RY*(   2) O  11                  0.00246     1.39085   
   203. RY*(   3) O  11                  0.00032     2.31220   
   204. RY*(   4) O  11                  0.00021     2.44368   
   205. RY*(   5) O  11                  0.00015     2.29867   
   206. RY*(   6) O  11                  0.00008     2.62441   
   207. RY*(   7) O  11                  0.00005     2.70286   
   208. RY*(   8) O  11                  0.00001     2.85403   
   209. RY*(   9) O  11                  0.00001     2.85202   
   210. RY*(   1) O  12                  0.00226     1.33735   
   211. RY*(   2) O  12                  0.00074     1.22691   
   212. RY*(   3) O  12                  0.00044     1.83847   
   213. RY*(   4) O  12                  0.00012     1.15379   
   214. RY*(   5) O  12                  0.00004     3.06951   
   215. RY*(   6) O  12                  0.00001     3.06771   
   216. RY*(   7) O  12                  0.00001     2.79488   
   217. RY*(   8) O  12                  0.00001     3.03592   
   218. RY*(   9) O  12                  0.00001     2.94537   
   219. RY*(   1) N  13                  0.00669     1.22020   
   220. RY*(   2) N  13                  0.00247     1.62381   
   221. RY*(   3) N  13                  0.00076     1.67351   
   222. RY*(   4) N  13                  0.00058     1.53199   
   223. RY*(   5) N  13                  0.00050     2.78805   
   224. RY*(   6) N  13                  0.00028     2.38527   
   225. RY*(   7) N  13                  0.00021     2.49268   
   226. RY*(   8) N  13                  0.00016     2.45604   
   227. RY*(   9) N  13                  0.00005     2.65155   
   228. RY*(   1) C  14                  0.00739     1.14393   
   229. RY*(   2) C  14                  0.00447     0.81293   
   230. RY*(   3) C  14                  0.00394     0.82493   
   231. RY*(   4) C  14                  0.00187     1.14656   
   232. RY*(   5) C  14                  0.00032     2.09242   
   233. RY*(   6) C  14                  0.00017     2.32475   
   234. RY*(   7) C  14                  0.00009     2.24277   
   235. RY*(   8) C  14                  0.00007     2.31036   
   236. RY*(   9) C  14                  0.00004     2.05407   
   237. RY*(   1) H  15                  0.00437     0.51422   
   238. RY*(   1) H  16                  0.00329     0.54063   
   239. RY*(   1) C  17                  0.00552     1.11952   
   240. RY*(   2) C  17                  0.00476     1.18202   
   241. RY*(   3) C  17                  0.00360     1.16115   
   242. RY*(   4) C  17                  0.00137     1.24300   
   243. RY*(   5) C  17                  0.00056     2.17165   
   244. RY*(   6) C  17                  0.00042     2.14236   
   245. RY*(   7) C  17                  0.00039     2.24818   
   246. RY*(   8) C  17                  0.00024     2.33484   
   247. RY*(   9) C  17                  0.00017     2.37233   
   248. RY*(   1) C  18                  0.00633     1.03543   
   249. RY*(   2) C  18                  0.00287     1.03415   
   250. RY*(   3) C  18                  0.00220     0.95617   
   251. RY*(   4) C  18                  0.00169     1.28072   
   252. RY*(   5) C  18                  0.00042     2.07824   
   253. RY*(   6) C  18                  0.00036     2.25743   
   254. RY*(   7) C  18                  0.00024     1.63955   
   255. RY*(   8) C  18                  0.00007     2.09676   
   256. RY*(   9) C  18                  0.00002     2.06521   
   257. RY*(   1) H  19                  0.00270     0.55422   
   258. RY*(   1) H  20                  0.00216     0.50430   
   259. RY*(   1) C  21                  0.00748     1.01576   
   260. RY*(   2) C  21                  0.00488     1.20599   
   261. RY*(   3) C  21                  0.00355     1.14796   
   262. RY*(   4) C  21                  0.00253     1.30719   
   263. RY*(   5) C  21                  0.00129     2.06062   
   264. RY*(   6) C  21                  0.00072     2.00021   
   265. RY*(   7) C  21                  0.00032     2.01919   
   266. RY*(   8) C  21                  0.00021     2.17301   
   267. RY*(   9) C  21                  0.00008     2.14142   
   268. RY*(   1) H  22                  0.00304     0.48386   
   269. RY*(   1) C  23                  0.02230     0.62118   
   270. RY*(   2) C  23                  0.01251     1.24159   
   271. RY*(   3) C  23                  0.00568     1.87566   
   272. RY*(   4) C  23                  0.00387     1.25374   
   273. RY*(   5) C  23                  0.00357     1.17729   
   274. RY*(   6) C  23                  0.00330     1.70858   
   275. RY*(   7) C  23                  0.00139     2.31062   
   276. RY*(   8) C  23                  0.00017     1.86778   
   277. RY*(   9) C  23                  0.00005     2.24444   
   278. RY*(   1) C  24                  0.00553     1.14934   
   279. RY*(   2) C  24                  0.00291     0.76563   
   280. RY*(   3) C  24                  0.00146     0.90465   
   281. RY*(   4) C  24                  0.00106     1.26584   
   282. RY*(   5) C  24                  0.00031     2.02042   
   283. RY*(   6) C  24                  0.00012     2.31146   
   284. RY*(   7) C  24                  0.00010     1.93298   
   285. RY*(   8) C  24                  0.00005     2.06828   
   286. RY*(   9) C  24                  0.00002     2.10005   
   287. RY*(   1) H  25                  0.00312     0.48941   
   288. RY*(   1) H  26                  0.00172     0.47192   
   289. RY*(   1) C  27                  0.01106     0.95587   
   290. RY*(   2) C  27                  0.00818     1.00271   
   291. RY*(   3) C  27                  0.00465     1.07694   
   292. RY*(   4) C  27                  0.00261     1.37648   
   293. RY*(   5) C  27                  0.00191     2.06469   
   294. RY*(   6) C  27                  0.00144     2.30736   
   295. RY*(   7) C  27                  0.00114     2.08995   
   296. RY*(   8) C  27                  0.00049     2.30464   
   297. RY*(   9) C  27                  0.00031     2.39821   
   298. RY*(   1) C  28                  0.00980     1.00157   
   299. RY*(   2) C  28                  0.00652     1.12070   
   300. RY*(   3) C  28                  0.00519     1.08258   
   301. RY*(   4) C  28                  0.00249     1.35837   
   302. RY*(   5) C  28                  0.00126     2.18040   
   303. RY*(   6) C  28                  0.00112     2.13890   
   304. RY*(   7) C  28                  0.00065     2.37751   
   305. RY*(   8) C  28                  0.00049     2.21213   
   306. RY*(   9) C  28                  0.00030     2.27315   
   307. RY*(   1) C  29                  0.00863     1.15774   
   308. RY*(   2) C  29                  0.00541     1.02295   
   309. RY*(   3) C  29                  0.00290     1.21480   
   310. RY*(   4) C  29                  0.00235     1.22280   
   311. RY*(   5) C  29                  0.00044     2.13594   
   312. RY*(   6) C  29                  0.00038     2.05721   
   313. RY*(   7) C  29                  0.00017     2.32202   
   314. RY*(   8) C  29                  0.00014     2.22266   
   315. RY*(   9) C  29                  0.00008     2.27169   
   316. RY*(   1) H  30                  0.00301     0.52996   
   317. RY*(   1) C  31                  0.00817     1.03218   
   318. RY*(   2) C  31                  0.00637     0.94900   
   319. RY*(   3) C  31                  0.00520     1.03919   
   320. RY*(   4) C  31                  0.00365     1.08546   
   321. RY*(   5) C  31                  0.00268     2.16683   
   322. RY*(   6) C  31                  0.00086     2.33771   
   323. RY*(   7) C  31                  0.00047     2.09897   
   324. RY*(   8) C  31                  0.00026     2.23761   
   325. RY*(   9) C  31                  0.00016     2.18971   
   326. RY*(   1) H  32                  0.00299     0.48898   
   327. RY*(   1) C  33                  0.00521     1.12367   
   328. RY*(   2) C  33                  0.00407     1.08151   
   329. RY*(   3) C  33                  0.00317     1.11613   
   330. RY*(   4) C  33                  0.00120     1.12305   
   331. RY*(   5) C  33                  0.00054     2.15726   
   332. RY*(   6) C  33                  0.00048     2.17464   
   333. RY*(   7) C  33                  0.00040     2.27092   
   334. RY*(   8) C  33                  0.00025     2.26850   
   335. RY*(   9) C  33                  0.00021     2.20386   
   336. RY*(   1) C  34                  0.00866     1.13015   
   337. RY*(   2) C  34                  0.00567     1.00040   
   338. RY*(   3) C  34                  0.00469     1.02554   
   339. RY*(   4) C  34                  0.00270     1.19805   
   340. RY*(   5) C  34                  0.00144     2.19422   
   341. RY*(   6) C  34                  0.00078     2.06610   
   342. RY*(   7) C  34                  0.00042     2.30477   
   343. RY*(   8) C  34                  0.00026     2.23392   
   344. RY*(   9) C  34                  0.00014     2.28792   
   345. RY*(   1) H  35                  0.00471     0.59792   
   346. RY*(   1) C  36                  0.00634     1.14936   
   347. RY*(   2) C  36                  0.00423     0.83127   
   348. RY*(   3) C  36                  0.00220     0.89179   
   349. RY*(   4) C  36                  0.00082     1.21915   
   350. RY*(   5) C  36                  0.00036     2.01832   
   351. RY*(   6) C  36                  0.00020     2.00600   
   352. RY*(   7) C  36                  0.00012     2.29951   
   353. RY*(   8) C  36                  0.00004     2.17115   
   354. RY*(   9) C  36                  0.00004     2.18851   
   355. RY*(   1) H  37                  0.00222     0.56368   
   356. RY*(   1) H  38                  0.00254     0.51611   
   357. RY*(   1) C  39                  0.00678     1.09149   
   358. RY*(   2) C  39                  0.00538     0.91940   
   359. RY*(   3) C  39                  0.00130     0.99894   
   360. RY*(   4) C  39                  0.00114     1.16988   
   361. RY*(   5) C  39                  0.00025     1.98168   
   362. RY*(   6) C  39                  0.00017     1.96592   
   363. RY*(   7) C  39                  0.00008     2.21763   
   364. RY*(   8) C  39                  0.00004     2.15998   
   365. RY*(   9) C  39                  0.00001     2.10805   
   366. RY*(   1) H  40                  0.00397     0.46316   
   367. RY*(   1) H  41                  0.00218     0.47208   
   368. RY*(   1) C  42                  0.00572     1.08061   
   369. RY*(   2) C  42                  0.00410     0.97459   
   370. RY*(   3) C  42                  0.00211     0.93366   
   371. RY*(   4) C  42                  0.00155     1.17876   
   372. RY*(   5) C  42                  0.00053     2.09295   
   373. RY*(   6) C  42                  0.00037     2.13682   
   374. RY*(   7) C  42                  0.00019     2.22338   
   375. RY*(   8) C  42                  0.00015     2.31133   
   376. RY*(   9) C  42                  0.00005     2.18393   
   377. RY*(   1) H  43                  0.00247     0.48272   
   378. RY*(   1) C  44                  0.00836     1.19574   
   379. RY*(   2) C  44                  0.00506     1.04242   
   380. RY*(   3) C  44                  0.00493     0.93518   
   381. RY*(   4) C  44                  0.00252     1.19716   
   382. RY*(   5) C  44                  0.00041     2.13060   
   383. RY*(   6) C  44                  0.00031     2.15518   
   384. RY*(   7) C  44                  0.00013     2.26983   
   385. RY*(   8) C  44                  0.00011     2.25836   
   386. RY*(   9) C  44                  0.00008     2.30528   
   387. RY*(   1) H  45                  0.00302     0.49460   
   388. RY*(   1) C  46                  0.00756     0.99796   
   389. RY*(   2) C  46                  0.00507     1.11669   
   390. RY*(   3) C  46                  0.00331     1.11534   
   391. RY*(   4) C  46                  0.00261     1.23016   
   392. RY*(   5) C  46                  0.00133     1.98812   
   393. RY*(   6) C  46                  0.00065     1.97266   
   394. RY*(   7) C  46                  0.00040     2.10544   
   395. RY*(   8) C  46                  0.00034     2.26898   
   396. RY*(   9) C  46                  0.00010     2.19426   
   397. RY*(   1) H  47                  0.00345     0.64469   
   398. RY*(   1) C  48                  0.00755     0.82050   
   399. RY*(   2) C  48                  0.00580     0.98880   
   400. RY*(   3) C  48                  0.00268     1.16244   
   401. RY*(   4) C  48                  0.00164     1.13672   
   402. RY*(   5) C  48                  0.00132     1.66643   
   403. RY*(   6) C  48                  0.00105     1.99032   
   404. RY*(   7) C  48                  0.00014     2.17581   
   405. RY*(   8) C  48                  0.00005     2.09608   
   406. RY*(   9) C  48                  0.00001     2.08261   
   407. RY*(   1) H  49                  0.00192     0.59411   
   408. RY*(   1) H  50                  0.00177     0.44979   
   409. RY*(   1) C  51                  0.00747     1.07957   
   410. RY*(   2) C  51                  0.00648     1.01310   
   411. RY*(   3) C  51                  0.00320     1.27276   
   412. RY*(   4) C  51                  0.00247     1.09315   
   413. RY*(   5) C  51                  0.00159     2.18155   
   414. RY*(   6) C  51                  0.00067     1.99269   
   415. RY*(   7) C  51                  0.00030     2.22372   
   416. RY*(   8) C  51                  0.00026     2.14086   
   417. RY*(   9) C  51                  0.00014     2.16196   
   418. RY*(   1) H  52                  0.00324     0.52068   
   419. RY*(   1) C  53                  0.00583     1.22038   
   420. RY*(   2) C  53                  0.00485     1.02841   
   421. RY*(   3) C  53                  0.00213     0.99908   
   422. RY*(   4) C  53                  0.00170     1.20601   
   423. RY*(   5) C  53                  0.00043     2.09964   
   424. RY*(   6) C  53                  0.00033     2.28383   
   425. RY*(   7) C  53                  0.00025     2.13239   
   426. RY*(   8) C  53                  0.00013     2.35973   
   427. RY*(   9) C  53                  0.00007     2.22273   
   428. RY*(   1) H  54                  0.00251     0.52896   
   429. RY*(   1) C  55                  0.00338     1.02429   
   430. RY*(   2) C  55                  0.00203     0.75593   
   431. RY*(   3) C  55                  0.00179     2.01702   
   432. RY*(   4) C  55                  0.00081     1.07937   
   433. RY*(   5) C  55                  0.00033     1.37444   
   434. RY*(   6) C  55                  0.00004     1.23902   
   435. RY*(   7) C  55                  0.00001     1.87701   
   436. RY*(   8) C  55                  0.00001     1.98807   
   437. RY*(   9) C  55                  0.00000     2.02635   
   438. RY*(   1) H  56                  0.00070     0.40816   
   439. RY*(   1) H  57                  0.00348     0.51695   
   440. RY*(   1) H  58                  0.00220     0.45111   
   441. RY*(   1) C  59                  0.00291     0.96441   
   442. RY*(   2) C  59                  0.00176     0.81247   
   443. RY*(   3) C  59                  0.00156     1.99990   
   444. RY*(   4) C  59                  0.00092     1.00853   
   445. RY*(   5) C  59                  0.00023     1.43835   
   446. RY*(   6) C  59                  0.00009     1.06279   
   447. RY*(   7) C  59                  0.00000     1.99409   
   448. RY*(   8) C  59                  0.00001     2.06225   
   449. RY*(   9) C  59                  0.00000     2.00098   
   450. RY*(   1) H  60                  0.00068     0.40547   
   451. RY*(   1) H  61                  0.00282     0.47557   
   452. RY*(   1) H  62                  0.00192     0.49636   
   453. RY*(   1) C  63                  0.00314     1.10808   
   454. RY*(   2) C  63                  0.00192     1.69007   
   455. RY*(   3) C  63                  0.00174     1.06232   
   456. RY*(   4) C  63                  0.00069     0.97650   
   457. RY*(   5) C  63                  0.00021     1.38430   
   458. RY*(   6) C  63                  0.00005     1.24678   
   459. RY*(   7) C  63                  0.00000     1.84356   
   460. RY*(   8) C  63                  0.00000     1.95758   
   461. RY*(   9) C  63                  0.00000     2.04570   
   462. RY*(   1) H  64                  0.00073     0.40607   
   463. RY*(   1) H  65                  0.00221     0.47477   
   464. RY*(   1) H  66                  0.00222     0.45363   
   465. RY*(   1) C  67                  0.00304     1.06758   
   466. RY*(   2) C  67                  0.00191     1.66728   
   467. RY*(   3) C  67                  0.00168     1.16494   
   468. RY*(   4) C  67                  0.00073     0.88305   
   469. RY*(   5) C  67                  0.00025     1.46214   
   470. RY*(   6) C  67                  0.00005     1.28332   
   471. RY*(   7) C  67                  0.00000     2.04615   
   472. RY*(   8) C  67                  0.00000     1.79186   
   473. RY*(   9) C  67                  0.00001     1.99493   
   474. RY*(   1) H  68                  0.00199     0.46901   
   475. RY*(   1) H  69                  0.00194     0.46256   
   476. RY*(   1) H  70                  0.00069     0.40663   
   477. RY*(   1) C  71                  0.00204     0.95152   
   478. RY*(   2) C  71                  0.00195     0.83115   
   479. RY*(   3) C  71                  0.00072     0.68056   
   480. RY*(   4) C  71                  0.00015     1.58541   
   481. RY*(   5) C  71                  0.00011     1.35900   
   482. RY*(   6) C  71                  0.00004     1.88817   
   483. RY*(   7) C  71                  0.00002     2.22595   
   484. RY*(   8) C  71                  0.00001     2.04568   
   485. RY*(   9) C  71                  0.00000     2.04802   
   486. RY*(   1) H  72                  0.00200     0.49298   
   487. RY*(   1) H  73                  0.00128     0.44526   
   488. RY*(   1) H  74                  0.00241     0.49980   
   489. BD*(   1) O   1 - H   2          0.02672     0.48099   
   490. BD*(   1) O   1 - C  27          0.03606     0.39133   
   491. BD*(   1) O   3 - H   4          0.02622     0.50450   
   492. BD*(   1) O   3 - C  48          0.00911     0.41469   
   493. BD*(   1) O   5 - C  23          0.08679     0.49257   
   494. BD*(   1) O   5 - C  31          0.11936     0.28003  493(g),156(g),514(v),317(g)
                                                    524(v),516(v),321(g)
   495. BD*(   1) O   6 - C  51          0.02835     0.40365   
   496. BD*(   1) O   6 - C  67          0.00581     0.41683   
   497. BD*(   1) O   7 - H   8          0.03098     0.49077   
   498. BD*(   1) O   7 - C  28          0.03681     0.37394   
   499. BD*(   1) O   9 - C  34          0.02931     0.37580   
   500. BD*(   1) O   9 - C  59          0.00692     0.38682   
   501. BD*(   1) O  10 - C  46          0.03135     0.41225   
   502. BD*(   1) O  10 - C  63          0.00613     0.42820   
   503. BD*(   1) O  11 - C  21          0.02895     0.42851   
   504. BD*(   1) O  11 - C  55          0.00698     0.42139   
   505. BD*(   1) O  12 - C  23          0.05094     0.61371   
   506. BD*(   2) O  12 - C  23          0.20258     0.13965  505(g),211(g),271(g),536(v)
                                                    276(g),494(v),537(v),269(g)
   507. BD*(   1) N  13 - C  18          0.03057     0.44935   
   508. BD*(   1) N  13 - C  27          0.05993     0.44306   
   509. BD*(   1) N  13 - C  31          0.03699     0.51006   
   510. BD*(   1) C  14 - H  15          0.01466     0.54918   
   511. BD*(   1) C  14 - H  16          0.01491     0.54716   
   512. BD*(   1) C  14 - C  28          0.03056     0.47886   
   513. BD*(   1) C  14 - C  46          0.02349     0.50058   
   514. BD*(   1) C  17 - C  29          0.03632     0.45994   
   515. BD*(   1) C  17 - C  31          0.04332     0.44986   
   516. BD*(   1) C  17 - C  44          0.03316     0.45058   
   517. BD*(   1) C  17 - C  51          0.04075     0.44098   
   518. BD*(   1) C  18 - H  19          0.01561     0.55245   
   519. BD*(   1) C  18 - H  20          0.01739     0.53468   
   520. BD*(   1) C  18 - C  71          0.01977     0.49449   
   521. BD*(   1) C  21 - H  22          0.03387     0.52666   
   522. BD*(   1) C  21 - C  42          0.03045     0.47493   
   523. BD*(   1) C  21 - C  53          0.04504     0.44978   
   524. BD*(   1) C  23 - C  33          0.07688     0.44937   
   525. BD*(   1) C  24 - H  25          0.01752     0.53213   
   526. BD*(   1) C  24 - H  26          0.01332     0.53568   
   527. BD*(   1) C  24 - C  39          0.01393     0.49854   
   528. BD*(   1) C  24 - C  51          0.03205     0.48813   
   529. BD*(   1) C  27 - C  28          0.07200     0.42879   
   530. BD*(   1) C  27 - C  34          0.05884     0.43083   
   531. BD*(   1) C  28 - C  53          0.04767     0.47065   
   532. BD*(   1) C  29 - H  30          0.01943     0.52606   
   533. BD*(   1) C  29 - C  36          0.02290     0.45676   
   534. BD*(   1) C  29 - C  53          0.02616     0.46503   
   535. BD*(   1) C  31 - H  32          0.02680     0.55184   
   536. BD*(   1) C  33 - C  39          0.03092     0.45726   
   537. BD*(   1) C  33 - C  44          0.03495     0.45488   
   538. BD*(   1) C  33 - C  48          0.04175     0.45305   
   539. BD*(   1) C  34 - H  35          0.02633     0.50524   
   540. BD*(   1) C  34 - C  44          0.03292     0.44245   
   541. BD*(   1) C  36 - H  37          0.01347     0.54815   
   542. BD*(   1) C  36 - H  38          0.01163     0.55069   
   543. BD*(   1) C  36 - C  42          0.01784     0.48636   
   544. BD*(   1) C  39 - H  40          0.01432     0.54746   
   545. BD*(   1) C  39 - H  41          0.01660     0.52282   
   546. BD*(   1) C  42 - H  43          0.01806     0.55598   
   547. BD*(   1) C  42 - C  46          0.04290     0.46944   
   548. BD*(   1) C  44 - H  45          0.02069     0.52752   
   549. BD*(   1) C  46 - H  47          0.03295     0.53494   
   550. BD*(   1) C  48 - H  49          0.02782     0.53411   
   551. BD*(   1) C  48 - H  50          0.01908     0.53192   
   552. BD*(   1) C  51 - H  52          0.03224     0.50762   
   553. BD*(   1) C  53 - H  54          0.01944     0.53949   
   554. BD*(   1) C  55 - H  56          0.00922     0.54395   
   555. BD*(   1) C  55 - H  57          0.02306     0.53221   
   556. BD*(   1) C  55 - H  58          0.02151     0.51517   
   557. BD*(   1) C  59 - H  60          0.00822     0.53352   
   558. BD*(   1) C  59 - H  61          0.01912     0.52298   
   559. BD*(   1) C  59 - H  62          0.01904     0.51789   
   560. BD*(   1) C  63 - H  64          0.00917     0.54503   
   561. BD*(   1) C  63 - H  65          0.02319     0.52023   
   562. BD*(   1) C  63 - H  66          0.02247     0.51761   
   563. BD*(   1) C  67 - H  68          0.02117     0.51073   
   564. BD*(   1) C  67 - H  69          0.02117     0.51856   
   565. BD*(   1) C  67 - H  70          0.00879     0.53816   
   566. BD*(   1) C  71 - H  72          0.00823     0.54929   
   567. BD*(   1) C  71 - H  73          0.00602     0.54028   
   568. BD*(   1) C  71 - H  74          0.00868     0.55285   
       -------------------------------
              Total Lewis  264.96820  ( 98.8687%)
        Valence non-Lewis    2.40665  (  0.8980%)
        Rydberg non-Lewis    0.62515  (  0.2333%)
       -------------------------------
            Total unit  1  268.00000  (100.0000%)
           Charge unit  1    0.00000
 Sorting of NBOs:                   83   86   84   88   82   87   81   85   89   90
 Sorting of NBOs:                   95  100   97  112  102  114  109   98  113  108
 Sorting of NBOs:                  111   94  107   93  101   92  106   99  104   96
 Sorting of NBOs:                  110  105  103  115   91   17    5    2   11   15
 Sorting of NBOs:                    7    4   10   12    8   13   14   16    6   21
 Sorting of NBOs:                   20    9    1   19    3  132   36   27   42   40
 Sorting of NBOs:                   41   52   50   39   43   49   32   25   24   28
 Sorting of NBOs:                   29   48   26   34   59   46   35   55   45  124
 Sorting of NBOs:                  116  118   70   71  122  126   47   69   76   75
 Sorting of NBOs:                  128   77  130   51   68   73   67   62   74   66
 Sorting of NBOs:                   72  120   63   64   60   30   33   31   61   65
 Sorting of NBOs:                   37   56   57   38   53   23   58   80   54   79
 Sorting of NBOs:                   18   78   44   22  127  117  121  125  123  119
 Sorting of NBOs:                  131  129  133  134  506  494  498  499  500  490
 Sorting of NBOs:                  495  450  462  476  438  501  492  496  504  502
 Sorting of NBOs:                  503  529  530  517  540  508  487  507  524  523
 Sorting of NBOs:                  408  515  516  440  538  464  537  533  536  514
 Sorting of NBOs:                  475  366  534  474  547  531  288  367  463  522
 Sorting of NBOs:                  451  512  489  377  268  543  528  326  287  497
 Sorting of NBOs:                  493  486  520  387  452  527  488  513  258  491
 Sorting of NBOs:                  539  552  509  563  237  556  356  439  562  559
 Sorting of NBOs:                  564  561  418  545  558  532  521  548  428  316
 Sorting of NBOs:                  551  525  555  557  550  519  549  526  565  553
 Sorting of NBOs:                  567  238  554  560  511  544  154  541  510  566
 Sorting of NBOs:                  542  535  518  568  257  546  355  144  407  345
 Sorting of NBOs:                  505  269  397  182  479  430  279  442  229  398
 Sorting of NBOs:                  230  478  347  468  348  280  358  370  380  318
 Sorting of NBOs:                  477  289  250  441  369  456  399  388  359  421
 Sorting of NBOs:                  337  298  290  444  410  259  308  429  338  420
 Sorting of NBOs:                  317  249  248  319  379  455  446  465  291  432
 Sorting of NBOs:                  409  368  328  300  320  357  412  453  390  329
 Sorting of NBOs:                  389  239  299  330  327  336  401  228  231  261
 Sorting of NBOs:                  278  346  213  307  241  400  467  360  273  371
 Sorting of NBOs:                  240  378  381  339  260  422  309  349  219  419
 Sorting of NBOs:                  310  211  391  434  270  242  458  138  272  281
 Sorting of NBOs:                  411  251  470  145  135  262  173  192  210  183
 Sorting of NBOs:                  301  481  201  176  433  292  457  202  157  148
 Sorting of NBOs:                  193  164  445  165  469  136  174  184  222  146
 Sorting of NBOs:                  155  480  156  220  147  254  402  466  221  454
 Sorting of NBOs:                  274  185  175  472  137  212  459  276  271  435
 Sorting of NBOs:                  482  284  460  362  393  361  195  436  392  403
 Sorting of NBOs:                  414  447  473  443  264  449  351  431  350  265
 Sorting of NBOs:                  282  437  484  461  471  485  236  312  263  448
 Sorting of NBOs:                  293  256  341  285  252  406  295  232  372  405
 Sorting of NBOs:                  255  323  423  286  394  365  382  425  311  373
 Sorting of NBOs:                  303  416  267  244  383  331  364  417  321  166
 Sorting of NBOs:                  353  243  266  332  404  302  413  376  354  325
 Sorting of NBOs:                  340  396  335  305  363  314  427  374  415  483
 Sorting of NBOs:                  343  324  234  277  245  167  253  385  158  334
 Sorting of NBOs:                  395  384  333  315  306  424  194  344  205  352
 Sorting of NBOs:                  296  342  386  294  235  275  375  283  203  313
 Sorting of NBOs:                  233  246  322  426  247  304  224  297  188  169
 Sorting of NBOs:                  204  186  226  197  225  168  150  206  227  207
 Sorting of NBOs:                  151  200  196  191  223  152  160  172  216  163
 Sorting of NBOs:                  187  199  181  189  179  190  209  208  162  139
 Sorting of NBOs:                  171  178  140  161  159  143  218  142  170  177
 Sorting of NBOs:                  198  141  180  153  217  149  215  214
 Reordering of NBOs for storage:    83   86   84   88   82   87   81   85   89   90
 Reordering of NBOs for storage:    95  100   97  112  102  114  109   98  113  108
 Reordering of NBOs for storage:   111   94  107   93  101   92  106   99  104   96
 Reordering of NBOs for storage:   110  105  103  115   91   17    5    2   11   15
 Reordering of NBOs for storage:     7    4   10   12    8   13   14   16    6   21
 Reordering of NBOs for storage:    20    9    1   19    3  132   36   27   42   40
 Reordering of NBOs for storage:    41   52   50   39   43   49   32   25   24   28
 Reordering of NBOs for storage:    29   48   26   34   59   46   35   55   45  124
 Reordering of NBOs for storage:   116  118   70   71  122  126   47   69   76   75
 Reordering of NBOs for storage:   128   77  130   51   68   73   67   62   74   66
 Reordering of NBOs for storage:    72  120   63   64   60   30   33   31   61   65
 Reordering of NBOs for storage:    37   56   57   38   53   23   58   80   54   79
 Reordering of NBOs for storage:    18   78   44   22  127  117  121  125  123  119
 Reordering of NBOs for storage:   131  129  133  134  506  494  498  499  500  490
 Reordering of NBOs for storage:   495  501  492  496  504  502  503  529  530  517
 Reordering of NBOs for storage:   540  508  507  524  523  515  516  538  537  533
 Reordering of NBOs for storage:   536  514  534  547  531  522  512  489  543  528
 Reordering of NBOs for storage:   497  493  520  527  513  491  539  552  509  563
 Reordering of NBOs for storage:   556  562  559  564  561  545  558  532  521  548
 Reordering of NBOs for storage:   551  525  555  557  550  519  549  526  565  553
 Reordering of NBOs for storage:   567  554  560  511  544  541  510  566  542  535
 Reordering of NBOs for storage:   518  568  546  505  450  462  476  438  487  408
 Reordering of NBOs for storage:   440  464  475  366  474  288  367  463  451  377
 Reordering of NBOs for storage:   268  326  287  486  387  452  488  258  237  356
 Reordering of NBOs for storage:   439  418  428  316  238  154  257  355  144  407
 Reordering of NBOs for storage:   345  269  397  182  479  430  279  442  229  398
 Reordering of NBOs for storage:   230  478  347  468  348  280  358  370  380  318
 Reordering of NBOs for storage:   477  289  250  441  369  456  399  388  359  421
 Reordering of NBOs for storage:   337  298  290  444  410  259  308  429  338  420
 Reordering of NBOs for storage:   317  249  248  319  379  455  446  465  291  432
 Reordering of NBOs for storage:   409  368  328  300  320  357  412  453  390  329
 Reordering of NBOs for storage:   389  239  299  330  327  336  401  228  231  261
 Reordering of NBOs for storage:   278  346  213  307  241  400  467  360  273  371
 Reordering of NBOs for storage:   240  378  381  339  260  422  309  349  219  419
 Reordering of NBOs for storage:   310  211  391  434  270  242  458  138  272  281
 Reordering of NBOs for storage:   411  251  470  145  135  262  173  192  210  183
 Reordering of NBOs for storage:   301  481  201  176  433  292  457  202  157  148
 Reordering of NBOs for storage:   193  164  445  165  469  136  174  184  222  146
 Reordering of NBOs for storage:   155  480  156  220  147  254  402  466  221  454
 Reordering of NBOs for storage:   274  185  175  472  137  212  459  276  271  435
 Reordering of NBOs for storage:   482  284  460  362  393  361  195  436  392  403
 Reordering of NBOs for storage:   414  447  473  443  264  449  351  431  350  265
 Reordering of NBOs for storage:   282  437  484  461  471  485  236  312  263  448
 Reordering of NBOs for storage:   293  256  341  285  252  406  295  232  372  405
 Reordering of NBOs for storage:   255  323  423  286  394  365  382  425  311  373
 Reordering of NBOs for storage:   303  416  267  244  383  331  364  417  321  166
 Reordering of NBOs for storage:   353  243  266  332  404  302  413  376  354  325
 Reordering of NBOs for storage:   340  396  335  305  363  314  427  374  415  483
 Reordering of NBOs for storage:   343  324  234  277  245  167  253  385  158  334
 Reordering of NBOs for storage:   395  384  333  315  306  424  194  344  205  352
 Reordering of NBOs for storage:   296  342  386  294  235  275  375  283  203  313
 Reordering of NBOs for storage:   233  246  322  426  247  304  224  297  188  169
 Reordering of NBOs for storage:   204  186  226  197  225  168  150  206  227  207
 Reordering of NBOs for storage:   151  200  196  191  223  152  160  172  216  163
 Reordering of NBOs for storage:   187  199  181  189  179  190  209  208  162  139
 Reordering of NBOs for storage:   171  178  140  161  159  143  218  142  170  177
 Reordering of NBOs for storage:   198  141  180  153  217  149  215  214
 Labels of output orbitals:  CR  CR  CR  CR  CR  CR  CR  CR  CR  CR  CR  CR  CR  CR  CR  CR  CR  CR  CR  CR  
 Labels of output orbitals:  CR  CR  CR  CR  CR  CR  CR  CR  CR  CR  CR  CR  CR  CR  CR  BD  BD  BD  BD  BD  
 Labels of output orbitals:  BD  BD  BD  BD  BD  BD  BD  BD  BD  BD  BD  BD  BD  BD  BD  LP  BD  BD  BD  BD  
 Labels of output orbitals:  BD  BD  BD  BD  BD  BD  BD  BD  BD  BD  BD  BD  BD  BD  BD  BD  BD  BD  BD  LP  
 Labels of output orbitals:  LP  LP  BD  BD  LP  LP  BD  BD  BD  BD  LP  BD  LP  BD  BD  BD  BD  BD  BD  BD  
 Labels of output orbitals:  BD  LP  BD  BD  BD  BD  BD  BD  BD  BD  BD  BD  BD  BD  BD  BD  BD  BD  BD  BD  
 Labels of output orbitals:  BD  BD  BD  BD  LP  LP  LP  LP  LP  LP  LP  LP  LP  LP  BD* BD* BD* BD* BD* BD* 
 Labels of output orbitals:  BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* 
 Labels of output orbitals:  BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* 
 Labels of output orbitals:  BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* 
 Labels of output orbitals:  BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* 
 GSVD:  LWork=      -19028 too small for GESVD, short by       91790 words or       91790 for optimal perf.
 GSVD:  LWork=     -191828 too small for GESVD, short by      948290 words or      948290 for optimal perf.
 Unable to Open any file for archive entry.
 1\1\GINC-CX3-5-15\FOpt\RwB97XD\def2SVPP\C25H39N1O9\RZEPA\13-Sep-2021\0
 \\# wB97XD/def2svpp opt freq pop(savenbos) scrf(cpcm,solvent=chlorofor
 m)\\ANUVUD\\0,1\O,2.0902728171,10.3101985362,5.2220240759\H,2.42015110
 08,10.5464547774,4.3352462576\O,-1.4026206787,5.3012069591,6.428873255
 1\H,-1.5875851396,5.8820044697,7.1893183715\O,1.5689178189,7.782997072
 2,8.3298885667\O,4.4988935622,5.8377090134,8.8096707084\O,3.7088057227
 ,9.3619628175,3.3803584588\H,3.0893249406,8.6542301949,3.1224209149\O,
 1.6481853586,7.7203738182,3.8763064187\O,7.1782472944,10.835772629,5.8
 658614485\O,6.7737934786,8.5077504441,3.56815628\O,-0.540561645,7.1993
 153874,8.2418801765\N,3.0302582286,9.1548180062,7.0095871089\C,5.05417
 54444,10.2184420003,5.0854993375\H,5.5760053169,10.4479589993,4.149015
 4586\H,4.506817772,11.1251239591,5.3805539297\C,3.3396061995,6.7469058
 274,6.9254894984\C,3.0150533961,10.4131424947,7.7473011546\H,3.4467961
 296,11.1952478446,7.109956608\H,3.7049339703,10.2893985607,8.601417851
 3\C,6.2726171265,7.7993761363,4.6585505172\H,6.6839056204,6.7670560233
 ,4.629926362\C,0.5831428441,7.072604071,7.801074805\C,2.3128508269,4.8
 733897809,8.4520863587\H,1.973274758,5.4936108465,9.2975577402\H,2.572
 2760407,3.8864490107,8.869446814\C,2.7658212866,9.1309337497,5.5744837
 812\C,4.0814671765,9.0824282492,4.7312361234\C,4.6858202342,6.94729777
 86,6.171068574\H,4.9705462191,5.9218584682,5.8863177321\C,2.939636907,
 7.9689735542,7.752404819\H,3.5300202953,8.0545616036,8.6721471844\C,0.
 9221106577,6.0616229394,6.7064970357\C,1.8087330842,7.9383455479,5.266
 2734592\H,0.8506841502,8.3078624098,5.6702735158\C,5.8796275228,7.5285
 205626,6.9851591147\H,5.5584048828,8.0857461833,7.8749690269\H,6.52443
 36584,6.7139208792,7.3458817577\C,1.2247590208,4.7228071609,7.40555507
 99\H,0.2977473001,4.3326763906,7.8501186017\H,1.5378775711,4.002593051
 2,6.6272555966\C,6.6374091,8.4353192047,6.0035265935\H,7.7240986134,8.
 4126774525,6.1750701721\C,2.1576985138,6.5837600082,5.9426533592\H,2.4
 182999691,5.8661062532,5.1481066685\C,6.1467545578,9.9015655409,6.1010
 759562\H,5.76417702,10.0648465913,7.1275807956\C,-0.2978833123,5.86447
 56642,5.7797696933\H,-0.5804636955,6.8268797969,5.3162369619\H,-0.0060
 104646,5.1785837556,4.9665530086\C,3.5558783636,5.4920198761,7.8255244
 838\H,3.9887181605,4.7223691347,7.1549833855\C,4.7367306712,7.69047522
 29,4.8140026958\H,4.2822917479,7.0618397408,4.0328555956\C,6.525908055
 4,7.9136316461,2.3251303278\H,7.0939514802,8.480004143,1.5707815561\H,
 5.4525514338,7.9504023924,2.0617564284\H,6.8654083917,6.8573106935,2.3
 074588259\C,0.5650362861,8.3742157798,3.246219527\H,0.5889573967,8.073
 4802531,2.1882988364\H,0.6428147306,9.4713400531,3.318881838\H,-0.3985
 710532,8.0577913659,3.6837349301\C,8.0186278331,11.061337762,6.9583154
 969\H,8.7572004871,11.8207392117,6.6568434796\H,8.5664791295,10.149226
 8225,7.2712356749\H,7.4542843357,11.4407900557,7.8355591613\C,5.322713
 315,4.7973489319,9.2516567395\H,5.9070746076,4.3626980429,8.4152343625
 \H,4.7509931866,3.9848069329,9.74070675\H,6.0217729255,5.2237555652,9.
 987299304\C,1.6483853243,10.874827261,8.2522003915\H,0.9513863087,10.9
 95822003,7.4077531615\H,1.750479896,11.8488169084,8.7625814183\H,1.216
 1184133,10.1520877255,8.9613025417\\Version=ES64L-G16RevC.01\State=1-A
 \HF=-1706.0787745\RMSD=3.344e-09\RMSF=1.582e-06\Dipole=1.7888872,-1.49
 45255,-0.4666357\Quadrupole=-13.9435821,6.1596245,7.7839576,-13.426538
 9,18.0588932,2.0450055\PG=C01 [X(C25H39N1O9)]\\@
 The archive entry for this job was punched.


 THE PROGRESS OF RIVERS TO THE SEA IS NOT AS RAPID
 AS THAT OF MAN TO ERROR.
                                              -- VOLTAIRE
 Job cpu time:       3 days 14 hours  2 minutes 32.8 seconds.
 Elapsed time:       0 days  2 hours 53 minutes 57.0 seconds.
 File lengths (MBytes):  RWF=    440 Int=      0 D2E=      0 Chk=     40 Scr=     16
 Normal termination of Gaussian 16 at Mon Sep 13 14:16:40 2021.
 Link1:  Proceeding to internal job step number  2.
 ---------------------------------------------------------------------
 #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/def2SVPP Freq
 ---------------------------------------------------------------------
 1/10=4,29=7,30=1,38=1,40=1/1,3;
 2/12=2,40=1/2;
 3/5=43,7=202,11=2,14=-4,25=1,30=1,70=2,71=2,74=-58,116=1,140=1/1,2,3;
 4/5=101/1;
 5/5=2,38=6,98=1/2;
 8/6=4,10=90,11=11/1;
 11/6=1,8=1,9=11,15=111,16=1/1,2,10;
 10/6=1/2;
 6/7=2,8=2,9=2,10=2,28=1,40=1,73=1/1,7;
 7/8=1,10=1,25=1/1,2,3,16;
 1/10=4,30=1/3;
 99//99;
 Structure from the checkpoint file:  "checkpoint.chk"
 ------
 ANUVUD
 ------
 Charge =  0 Multiplicity = 1
 Redundant internal coordinates found in file.  (old form).
 O,0,2.0902728171,10.3101985362,5.2220240759
 H,0,2.4201511008,10.5464547774,4.3352462576
 O,0,-1.4026206787,5.3012069591,6.4288732551
 H,0,-1.5875851396,5.8820044697,7.1893183715
 O,0,1.5689178189,7.7829970722,8.3298885667
 O,0,4.4988935622,5.8377090134,8.8096707084
 O,0,3.7088057227,9.3619628175,3.3803584588
 H,0,3.0893249406,8.6542301949,3.1224209149
 O,0,1.6481853586,7.7203738182,3.8763064187
 O,0,7.1782472944,10.835772629,5.8658614485
 O,0,6.7737934786,8.5077504441,3.56815628
 O,0,-0.540561645,7.1993153874,8.2418801765
 N,0,3.0302582286,9.1548180062,7.0095871089
 C,0,5.0541754444,10.2184420003,5.0854993375
 H,0,5.5760053169,10.4479589993,4.1490154586
 H,0,4.506817772,11.1251239591,5.3805539297
 C,0,3.3396061995,6.7469058274,6.9254894984
 C,0,3.0150533961,10.4131424947,7.7473011546
 H,0,3.4467961296,11.1952478446,7.109956608
 H,0,3.7049339703,10.2893985607,8.6014178513
 C,0,6.2726171265,7.7993761363,4.6585505172
 H,0,6.6839056204,6.7670560233,4.629926362
 C,0,0.5831428441,7.072604071,7.801074805
 C,0,2.3128508269,4.8733897809,8.4520863587
 H,0,1.973274758,5.4936108465,9.2975577402
 H,0,2.5722760407,3.8864490107,8.869446814
 C,0,2.7658212866,9.1309337497,5.5744837812
 C,0,4.0814671765,9.0824282492,4.7312361234
 C,0,4.6858202342,6.9472977786,6.171068574
 H,0,4.9705462191,5.9218584682,5.8863177321
 C,0,2.939636907,7.9689735542,7.752404819
 H,0,3.5300202953,8.0545616036,8.6721471844
 C,0,0.9221106577,6.0616229394,6.7064970357
 C,0,1.8087330842,7.9383455479,5.2662734592
 H,0,0.8506841502,8.3078624098,5.6702735158
 C,0,5.8796275228,7.5285205626,6.9851591147
 H,0,5.5584048828,8.0857461833,7.8749690269
 H,0,6.5244336584,6.7139208792,7.3458817577
 C,0,1.2247590208,4.7228071609,7.4055550799
 H,0,0.2977473001,4.3326763906,7.8501186017
 H,0,1.5378775711,4.0025930512,6.6272555966
 C,0,6.6374091,8.4353192047,6.0035265935
 H,0,7.7240986134,8.4126774525,6.1750701721
 C,0,2.1576985138,6.5837600082,5.9426533592
 H,0,2.4182999691,5.8661062532,5.1481066685
 C,0,6.1467545578,9.9015655409,6.1010759562
 H,0,5.76417702,10.0648465913,7.1275807956
 C,0,-0.2978833123,5.8644756642,5.7797696933
 H,0,-0.5804636955,6.8268797969,5.3162369619
 H,0,-0.0060104646,5.1785837556,4.9665530086
 C,0,3.5558783636,5.4920198761,7.8255244838
 H,0,3.9887181605,4.7223691347,7.1549833855
 C,0,4.7367306712,7.6904752229,4.8140026958
 H,0,4.2822917479,7.0618397408,4.0328555956
 C,0,6.5259080554,7.9136316461,2.3251303278
 H,0,7.0939514802,8.480004143,1.5707815561
 H,0,5.4525514338,7.9504023924,2.0617564284
 H,0,6.8654083917,6.8573106935,2.3074588259
 C,0,0.5650362861,8.3742157798,3.246219527
 H,0,0.5889573967,8.0734802531,2.1882988364
 H,0,0.6428147306,9.4713400531,3.318881838
 H,0,-0.3985710532,8.0577913659,3.6837349301
 C,0,8.0186278331,11.061337762,6.9583154969
 H,0,8.7572004871,11.8207392117,6.6568434796
 H,0,8.5664791295,10.1492268225,7.2712356749
 H,0,7.4542843357,11.4407900557,7.8355591613
 C,0,5.322713315,4.7973489319,9.2516567395
 H,0,5.9070746076,4.3626980429,8.4152343625
 H,0,4.7509931866,3.9848069329,9.74070675
 H,0,6.0217729255,5.2237555652,9.987299304
 C,0,1.6483853243,10.874827261,8.2522003915
 H,0,0.9513863087,10.995822003,7.4077531615
 H,0,1.750479896,11.8488169084,8.7625814183
 H,0,1.2161184133,10.1520877255,8.9613025417
 Recover connectivity data from disk.

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Initialization pass.
                           ----------------------------
                           !    Initial Parameters    !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  0.9752         calculate D2E/DX2 analytically  !
 ! R2    R(1,27)                 1.404          calculate D2E/DX2 analytically  !
 ! R3    R(3,4)                  0.9746         calculate D2E/DX2 analytically  !
 ! R4    R(3,48)                 1.3997         calculate D2E/DX2 analytically  !
 ! R5    R(5,23)                 1.3252         calculate D2E/DX2 analytically  !
 ! R6    R(5,31)                 1.499          calculate D2E/DX2 analytically  !
 ! R7    R(6,51)                 1.4062         calculate D2E/DX2 analytically  !
 ! R8    R(6,67)                 1.3987         calculate D2E/DX2 analytically  !
 ! R9    R(7,8)                  0.9753         calculate D2E/DX2 analytically  !
 ! R10   R(7,28)                 1.4289         calculate D2E/DX2 analytically  !
 ! R11   R(9,34)                 1.4161         calculate D2E/DX2 analytically  !
 ! R12   R(9,59)                 1.4134         calculate D2E/DX2 analytically  !
 ! R13   R(10,46)                1.4114         calculate D2E/DX2 analytically  !
 ! R14   R(10,63)                1.3966         calculate D2E/DX2 analytically  !
 ! R15   R(11,21)                1.3935         calculate D2E/DX2 analytically  !
 ! R16   R(11,55)                1.3998         calculate D2E/DX2 analytically  !
 ! R17   R(12,23)                1.2137         calculate D2E/DX2 analytically  !
 ! R18   R(13,18)                1.4587         calculate D2E/DX2 analytically  !
 ! R19   R(13,27)                1.4595         calculate D2E/DX2 analytically  !
 ! R20   R(13,31)                1.4022         calculate D2E/DX2 analytically  !
 ! R21   R(14,15)                1.0964         calculate D2E/DX2 analytically  !
 ! R22   R(14,16)                1.0994         calculate D2E/DX2 analytically  !
 ! R23   R(14,28)                1.5369         calculate D2E/DX2 analytically  !
 ! R24   R(14,46)                1.525          calculate D2E/DX2 analytically  !
 ! R25   R(17,29)                1.5561         calculate D2E/DX2 analytically  !
 ! R26   R(17,31)                1.5288         calculate D2E/DX2 analytically  !
 ! R27   R(17,44)                1.5458         calculate D2E/DX2 analytically  !
 ! R28   R(17,51)                1.5594         calculate D2E/DX2 analytically  !
 ! R29   R(18,19)                1.0974         calculate D2E/DX2 analytically  !
 ! R30   R(18,20)                1.1049         calculate D2E/DX2 analytically  !
 ! R31   R(18,71)                1.5284         calculate D2E/DX2 analytically  !
 ! R32   R(21,22)                1.1116         calculate D2E/DX2 analytically  !
 ! R33   R(21,42)                1.5318         calculate D2E/DX2 analytically  !
 ! R34   R(21,53)                1.5476         calculate D2E/DX2 analytically  !
 ! R35   R(23,33)                1.5281         calculate D2E/DX2 analytically  !
 ! R36   R(24,25)                1.1022         calculate D2E/DX2 analytically  !
 ! R37   R(24,26)                1.1025         calculate D2E/DX2 analytically  !
 ! R38   R(24,39)                1.5172         calculate D2E/DX2 analytically  !
 ! R39   R(24,51)                1.5233         calculate D2E/DX2 analytically  !
 ! R40   R(27,28)                1.5634         calculate D2E/DX2 analytically  !
 ! R41   R(27,34)                1.5599         calculate D2E/DX2 analytically  !
 ! R42   R(28,53)                1.5407         calculate D2E/DX2 analytically  !
 ! R43   R(29,30)                1.1017         calculate D2E/DX2 analytically  !
 ! R44   R(29,36)                1.5575         calculate D2E/DX2 analytically  !
 ! R45   R(29,53)                1.5481         calculate D2E/DX2 analytically  !
 ! R46   R(31,32)                1.0963         calculate D2E/DX2 analytically  !
 ! R47   R(33,39)                1.5404         calculate D2E/DX2 analytically  !
 ! R48   R(33,44)                1.5436         calculate D2E/DX2 analytically  !
 ! R49   R(33,48)                1.5447         calculate D2E/DX2 analytically  !
 ! R50   R(34,35)                1.1035         calculate D2E/DX2 analytically  !
 ! R51   R(34,44)                1.5538         calculate D2E/DX2 analytically  !
 ! R52   R(36,37)                1.0979         calculate D2E/DX2 analytically  !
 ! R53   R(36,38)                1.0998         calculate D2E/DX2 analytically  !
 ! R54   R(36,42)                1.5363         calculate D2E/DX2 analytically  !
 ! R55   R(39,40)                1.0996         calculate D2E/DX2 analytically  !
 ! R56   R(39,41)                1.1057         calculate D2E/DX2 analytically  !
 ! R57   R(42,43)                1.1004         calculate D2E/DX2 analytically  !
 ! R58   R(42,46)                1.5492         calculate D2E/DX2 analytically  !
 ! R59   R(44,45)                1.1019         calculate D2E/DX2 analytically  !
 ! R60   R(46,47)                1.1076         calculate D2E/DX2 analytically  !
 ! R61   R(48,49)                1.105          calculate D2E/DX2 analytically  !
 ! R62   R(48,50)                1.1032         calculate D2E/DX2 analytically  !
 ! R63   R(51,52)                1.1088         calculate D2E/DX2 analytically  !
 ! R64   R(53,54)                1.1009         calculate D2E/DX2 analytically  !
 ! R65   R(55,56)                1.1011         calculate D2E/DX2 analytically  !
 ! R66   R(55,57)                1.1058         calculate D2E/DX2 analytically  !
 ! R67   R(55,58)                1.1097         calculate D2E/DX2 analytically  !
 ! R68   R(59,60)                1.1001         calculate D2E/DX2 analytically  !
 ! R69   R(59,61)                1.1023         calculate D2E/DX2 analytically  !
 ! R70   R(59,62)                1.1046         calculate D2E/DX2 analytically  !
 ! R71   R(63,64)                1.1014         calculate D2E/DX2 analytically  !
 ! R72   R(63,65)                1.1091         calculate D2E/DX2 analytically  !
 ! R73   R(63,66)                1.11           calculate D2E/DX2 analytically  !
 ! R74   R(67,68)                1.1091         calculate D2E/DX2 analytically  !
 ! R75   R(67,69)                1.1074         calculate D2E/DX2 analytically  !
 ! R76   R(67,70)                1.1008         calculate D2E/DX2 analytically  !
 ! R77   R(71,72)                1.1016         calculate D2E/DX2 analytically  !
 ! R78   R(71,73)                1.1043         calculate D2E/DX2 analytically  !
 ! R79   R(71,74)                1.1009         calculate D2E/DX2 analytically  !
 ! A1    A(2,1,27)             105.6048         calculate D2E/DX2 analytically  !
 ! A2    A(4,3,48)             105.7732         calculate D2E/DX2 analytically  !
 ! A3    A(23,5,31)            126.3711         calculate D2E/DX2 analytically  !
 ! A4    A(51,6,67)            115.6768         calculate D2E/DX2 analytically  !
 ! A5    A(8,7,28)             105.8858         calculate D2E/DX2 analytically  !
 ! A6    A(34,9,59)            116.9522         calculate D2E/DX2 analytically  !
 ! A7    A(46,10,63)           114.6012         calculate D2E/DX2 analytically  !
 ! A8    A(21,11,55)           114.5435         calculate D2E/DX2 analytically  !
 ! A9    A(18,13,27)           120.6318         calculate D2E/DX2 analytically  !
 ! A10   A(18,13,31)           117.4475         calculate D2E/DX2 analytically  !
 ! A11   A(27,13,31)           119.6931         calculate D2E/DX2 analytically  !
 ! A12   A(15,14,16)           107.0712         calculate D2E/DX2 analytically  !
 ! A13   A(15,14,28)           105.0156         calculate D2E/DX2 analytically  !
 ! A14   A(15,14,46)           105.7442         calculate D2E/DX2 analytically  !
 ! A15   A(16,14,28)           110.8751         calculate D2E/DX2 analytically  !
 ! A16   A(16,14,46)           110.4465         calculate D2E/DX2 analytically  !
 ! A17   A(28,14,46)           116.959          calculate D2E/DX2 analytically  !
 ! A18   A(29,17,31)           112.682          calculate D2E/DX2 analytically  !
 ! A19   A(29,17,44)           111.5181         calculate D2E/DX2 analytically  !
 ! A20   A(29,17,51)           105.2759         calculate D2E/DX2 analytically  !
 ! A21   A(31,17,44)           103.1933         calculate D2E/DX2 analytically  !
 ! A22   A(31,17,51)           111.5541         calculate D2E/DX2 analytically  !
 ! A23   A(44,17,51)           112.8358         calculate D2E/DX2 analytically  !
 ! A24   A(13,18,19)           108.4796         calculate D2E/DX2 analytically  !
 ! A25   A(13,18,20)           106.728          calculate D2E/DX2 analytically  !
 ! A26   A(13,18,71)           115.911          calculate D2E/DX2 analytically  !
 ! A27   A(19,18,20)           106.4471         calculate D2E/DX2 analytically  !
 ! A28   A(19,18,71)           109.1702         calculate D2E/DX2 analytically  !
 ! A29   A(20,18,71)           109.6816         calculate D2E/DX2 analytically  !
 ! A30   A(11,21,22)           108.5939         calculate D2E/DX2 analytically  !
 ! A31   A(11,21,42)           112.976          calculate D2E/DX2 analytically  !
 ! A32   A(11,21,53)           118.1186         calculate D2E/DX2 analytically  !
 ! A33   A(22,21,42)           108.6656         calculate D2E/DX2 analytically  !
 ! A34   A(22,21,53)           107.7244         calculate D2E/DX2 analytically  !
 ! A35   A(42,21,53)           100.2162         calculate D2E/DX2 analytically  !
 ! A36   A(5,23,12)            119.198          calculate D2E/DX2 analytically  !
 ! A37   A(5,23,33)            118.3919         calculate D2E/DX2 analytically  !
 ! A38   A(12,23,33)           122.3167         calculate D2E/DX2 analytically  !
 ! A39   A(25,24,26)           106.6093         calculate D2E/DX2 analytically  !
 ! A40   A(25,24,39)           111.3472         calculate D2E/DX2 analytically  !
 ! A41   A(25,24,51)           109.7795         calculate D2E/DX2 analytically  !
 ! A42   A(26,24,39)           109.9395         calculate D2E/DX2 analytically  !
 ! A43   A(26,24,51)           109.1013         calculate D2E/DX2 analytically  !
 ! A44   A(39,24,51)           109.9874         calculate D2E/DX2 analytically  !
 ! A45   A(1,27,13)            108.68           calculate D2E/DX2 analytically  !
 ! A46   A(1,27,28)            107.1909         calculate D2E/DX2 analytically  !
 ! A47   A(1,27,34)            107.2973         calculate D2E/DX2 analytically  !
 ! A48   A(13,27,28)           112.234          calculate D2E/DX2 analytically  !
 ! A49   A(13,27,34)           108.5401         calculate D2E/DX2 analytically  !
 ! A50   A(28,27,34)           112.7075         calculate D2E/DX2 analytically  !
 ! A51   A(7,28,14)            103.7901         calculate D2E/DX2 analytically  !
 ! A52   A(7,28,27)            106.5205         calculate D2E/DX2 analytically  !
 ! A53   A(7,28,53)            109.7818         calculate D2E/DX2 analytically  !
 ! A54   A(14,28,27)           112.664          calculate D2E/DX2 analytically  !
 ! A55   A(14,28,53)           112.72           calculate D2E/DX2 analytically  !
 ! A56   A(27,28,53)           110.913          calculate D2E/DX2 analytically  !
 ! A57   A(17,29,30)           103.2398         calculate D2E/DX2 analytically  !
 ! A58   A(17,29,36)           117.2418         calculate D2E/DX2 analytically  !
 ! A59   A(17,29,53)           121.0144         calculate D2E/DX2 analytically  !
 ! A60   A(30,29,36)           106.5206         calculate D2E/DX2 analytically  !
 ! A61   A(30,29,53)           102.2259         calculate D2E/DX2 analytically  !
 ! A62   A(36,29,53)           104.7052         calculate D2E/DX2 analytically  !
 ! A63   A(5,31,13)            111.5988         calculate D2E/DX2 analytically  !
 ! A64   A(5,31,17)            110.392          calculate D2E/DX2 analytically  !
 ! A65   A(5,31,32)            100.3074         calculate D2E/DX2 analytically  !
 ! A66   A(13,31,17)           111.8745         calculate D2E/DX2 analytically  !
 ! A67   A(13,31,32)           110.0972         calculate D2E/DX2 analytically  !
 ! A68   A(17,31,32)           112.0435         calculate D2E/DX2 analytically  !
 ! A69   A(23,33,39)           107.0698         calculate D2E/DX2 analytically  !
 ! A70   A(23,33,44)           107.9523         calculate D2E/DX2 analytically  !
 ! A71   A(23,33,48)           109.8149         calculate D2E/DX2 analytically  !
 ! A72   A(39,33,44)           111.1799         calculate D2E/DX2 analytically  !
 ! A73   A(39,33,48)           108.4526         calculate D2E/DX2 analytically  !
 ! A74   A(44,33,48)           112.24           calculate D2E/DX2 analytically  !
 ! A75   A(9,34,27)            112.4069         calculate D2E/DX2 analytically  !
 ! A76   A(9,34,35)            108.2088         calculate D2E/DX2 analytically  !
 ! A77   A(9,34,44)            108.5758         calculate D2E/DX2 analytically  !
 ! A78   A(27,34,35)           101.7913         calculate D2E/DX2 analytically  !
 ! A79   A(27,34,44)           116.2771         calculate D2E/DX2 analytically  !
 ! A80   A(35,34,44)           109.121          calculate D2E/DX2 analytically  !
 ! A81   A(29,36,37)           112.8774         calculate D2E/DX2 analytically  !
 ! A82   A(29,36,38)           110.1475         calculate D2E/DX2 analytically  !
 ! A83   A(29,36,42)           105.3295         calculate D2E/DX2 analytically  !
 ! A84   A(37,36,38)           106.3581         calculate D2E/DX2 analytically  !
 ! A85   A(37,36,42)           111.2596         calculate D2E/DX2 analytically  !
 ! A86   A(38,36,42)           110.9521         calculate D2E/DX2 analytically  !
 ! A87   A(24,39,33)           111.5732         calculate D2E/DX2 analytically  !
 ! A88   A(24,39,40)           111.1579         calculate D2E/DX2 analytically  !
 ! A89   A(24,39,41)           110.3102         calculate D2E/DX2 analytically  !
 ! A90   A(33,39,40)           109.0384         calculate D2E/DX2 analytically  !
 ! A91   A(33,39,41)           107.5982         calculate D2E/DX2 analytically  !
 ! A92   A(40,39,41)           106.991          calculate D2E/DX2 analytically  !
 ! A93   A(21,42,36)           101.4503         calculate D2E/DX2 analytically  !
 ! A94   A(21,42,43)           111.3164         calculate D2E/DX2 analytically  !
 ! A95   A(21,42,46)           111.8872         calculate D2E/DX2 analytically  !
 ! A96   A(36,42,43)           112.047          calculate D2E/DX2 analytically  !
 ! A97   A(36,42,46)           111.2346         calculate D2E/DX2 analytically  !
 ! A98   A(43,42,46)           108.8096         calculate D2E/DX2 analytically  !
 ! A99   A(17,44,33)           109.4566         calculate D2E/DX2 analytically  !
 ! A100  A(17,44,34)           110.8849         calculate D2E/DX2 analytically  !
 ! A101  A(17,44,45)           110.2652         calculate D2E/DX2 analytically  !
 ! A102  A(33,44,34)           109.301          calculate D2E/DX2 analytically  !
 ! A103  A(33,44,45)           109.0148         calculate D2E/DX2 analytically  !
 ! A104  A(34,44,45)           107.8794         calculate D2E/DX2 analytically  !
 ! A105  A(10,46,14)           105.9672         calculate D2E/DX2 analytically  !
 ! A106  A(10,46,42)           112.6122         calculate D2E/DX2 analytically  !
 ! A107  A(10,46,47)           108.0181         calculate D2E/DX2 analytically  !
 ! A108  A(14,46,42)           112.435          calculate D2E/DX2 analytically  !
 ! A109  A(14,46,47)           109.8223         calculate D2E/DX2 analytically  !
 ! A110  A(42,46,47)           107.8952         calculate D2E/DX2 analytically  !
 ! A111  A(3,48,33)            113.3603         calculate D2E/DX2 analytically  !
 ! A112  A(3,48,49)            110.0725         calculate D2E/DX2 analytically  !
 ! A113  A(3,48,50)            107.4867         calculate D2E/DX2 analytically  !
 ! A114  A(33,48,49)           110.029          calculate D2E/DX2 analytically  !
 ! A115  A(33,48,50)           108.219          calculate D2E/DX2 analytically  !
 ! A116  A(49,48,50)           107.455          calculate D2E/DX2 analytically  !
 ! A117  A(6,51,17)            107.4055         calculate D2E/DX2 analytically  !
 ! A118  A(6,51,24)            111.0514         calculate D2E/DX2 analytically  !
 ! A119  A(6,51,52)            109.397          calculate D2E/DX2 analytically  !
 ! A120  A(17,51,24)           116.8113         calculate D2E/DX2 analytically  !
 ! A121  A(17,51,52)           105.2898         calculate D2E/DX2 analytically  !
 ! A122  A(24,51,52)           106.5832         calculate D2E/DX2 analytically  !
 ! A123  A(21,53,28)           110.6783         calculate D2E/DX2 analytically  !
 ! A124  A(21,53,29)            98.8864         calculate D2E/DX2 analytically  !
 ! A125  A(21,53,54)           112.2467         calculate D2E/DX2 analytically  !
 ! A126  A(28,53,29)           117.8283         calculate D2E/DX2 analytically  !
 ! A127  A(28,53,54)           107.5913         calculate D2E/DX2 analytically  !
 ! A128  A(29,53,54)           109.531          calculate D2E/DX2 analytically  !
 ! A129  A(11,55,56)           107.3778         calculate D2E/DX2 analytically  !
 ! A130  A(11,55,57)           111.6703         calculate D2E/DX2 analytically  !
 ! A131  A(11,55,58)           111.3446         calculate D2E/DX2 analytically  !
 ! A132  A(56,55,57)           108.691          calculate D2E/DX2 analytically  !
 ! A133  A(56,55,58)           108.7164         calculate D2E/DX2 analytically  !
 ! A134  A(57,55,58)           108.9551         calculate D2E/DX2 analytically  !
 ! A135  A(9,59,60)            106.5933         calculate D2E/DX2 analytically  !
 ! A136  A(9,59,61)            112.1465         calculate D2E/DX2 analytically  !
 ! A137  A(9,59,62)            111.0659         calculate D2E/DX2 analytically  !
 ! A138  A(60,59,61)           109.5089         calculate D2E/DX2 analytically  !
 ! A139  A(60,59,62)           108.7577         calculate D2E/DX2 analytically  !
 ! A140  A(61,59,62)           108.6977         calculate D2E/DX2 analytically  !
 ! A141  A(10,63,64)           107.5029         calculate D2E/DX2 analytically  !
 ! A142  A(10,63,65)           112.6506         calculate D2E/DX2 analytically  !
 ! A143  A(10,63,66)           111.5605         calculate D2E/DX2 analytically  !
 ! A144  A(64,63,65)           108.2419         calculate D2E/DX2 analytically  !
 ! A145  A(64,63,66)           108.7576         calculate D2E/DX2 analytically  !
 ! A146  A(65,63,66)           108.018          calculate D2E/DX2 analytically  !
 ! A147  A(6,67,68)            111.3168         calculate D2E/DX2 analytically  !
 ! A148  A(6,67,69)            112.4105         calculate D2E/DX2 analytically  !
 ! A149  A(6,67,70)            107.2834         calculate D2E/DX2 analytically  !
 ! A150  A(68,67,69)           108.5138         calculate D2E/DX2 analytically  !
 ! A151  A(68,67,70)           108.7365         calculate D2E/DX2 analytically  !
 ! A152  A(69,67,70)           108.48           calculate D2E/DX2 analytically  !
 ! A153  A(18,71,72)           110.2257         calculate D2E/DX2 analytically  !
 ! A154  A(18,71,73)           109.6597         calculate D2E/DX2 analytically  !
 ! A155  A(18,71,74)           111.4429         calculate D2E/DX2 analytically  !
 ! A156  A(72,71,73)           108.4149         calculate D2E/DX2 analytically  !
 ! A157  A(72,71,74)           108.5067         calculate D2E/DX2 analytically  !
 ! A158  A(73,71,74)           108.5191         calculate D2E/DX2 analytically  !
 ! D1    D(2,1,27,13)          144.4938         calculate D2E/DX2 analytically  !
 ! D2    D(2,1,27,28)           22.9798         calculate D2E/DX2 analytically  !
 ! D3    D(2,1,27,34)          -98.3232         calculate D2E/DX2 analytically  !
 ! D4    D(4,3,48,33)           55.3683         calculate D2E/DX2 analytically  !
 ! D5    D(4,3,48,49)          -68.3443         calculate D2E/DX2 analytically  !
 ! D6    D(4,3,48,50)          174.9155         calculate D2E/DX2 analytically  !
 ! D7    D(31,5,23,12)        -166.7964         calculate D2E/DX2 analytically  !
 ! D8    D(31,5,23,33)          16.6361         calculate D2E/DX2 analytically  !
 ! D9    D(23,5,31,13)          95.4992         calculate D2E/DX2 analytically  !
 ! D10   D(23,5,31,17)         -29.5776         calculate D2E/DX2 analytically  !
 ! D11   D(23,5,31,32)        -147.9094         calculate D2E/DX2 analytically  !
 ! D12   D(67,6,51,17)        -148.472          calculate D2E/DX2 analytically  !
 ! D13   D(67,6,51,24)          82.687          calculate D2E/DX2 analytically  !
 ! D14   D(67,6,51,52)         -34.6833         calculate D2E/DX2 analytically  !
 ! D15   D(51,6,67,68)          59.3248         calculate D2E/DX2 analytically  !
 ! D16   D(51,6,67,69)         -62.655          calculate D2E/DX2 analytically  !
 ! D17   D(51,6,67,70)         178.1755         calculate D2E/DX2 analytically  !
 ! D18   D(8,7,28,14)          179.8896         calculate D2E/DX2 analytically  !
 ! D19   D(8,7,28,27)          -60.9901         calculate D2E/DX2 analytically  !
 ! D20   D(8,7,28,53)           59.1653         calculate D2E/DX2 analytically  !
 ! D21   D(59,9,34,27)         -92.2138         calculate D2E/DX2 analytically  !
 ! D22   D(59,9,34,35)          19.3982         calculate D2E/DX2 analytically  !
 ! D23   D(59,9,34,44)         137.7141         calculate D2E/DX2 analytically  !
 ! D24   D(34,9,59,60)        -178.8881         calculate D2E/DX2 analytically  !
 ! D25   D(34,9,59,61)          61.277          calculate D2E/DX2 analytically  !
 ! D26   D(34,9,59,62)         -60.5711         calculate D2E/DX2 analytically  !
 ! D27   D(63,10,46,14)        156.8818         calculate D2E/DX2 analytically  !
 ! D28   D(63,10,46,42)        -79.8075         calculate D2E/DX2 analytically  !
 ! D29   D(63,10,46,47)         39.2383         calculate D2E/DX2 analytically  !
 ! D30   D(46,10,63,64)       -178.5892         calculate D2E/DX2 analytically  !
 ! D31   D(46,10,63,65)         62.2506         calculate D2E/DX2 analytically  !
 ! D32   D(46,10,63,66)        -59.4357         calculate D2E/DX2 analytically  !
 ! D33   D(55,11,21,22)         55.8533         calculate D2E/DX2 analytically  !
 ! D34   D(55,11,21,42)        176.4772         calculate D2E/DX2 analytically  !
 ! D35   D(55,11,21,53)        -67.1003         calculate D2E/DX2 analytically  !
 ! D36   D(21,11,55,56)       -171.6718         calculate D2E/DX2 analytically  !
 ! D37   D(21,11,55,57)         69.2711         calculate D2E/DX2 analytically  !
 ! D38   D(21,11,55,58)        -52.7713         calculate D2E/DX2 analytically  !
 ! D39   D(27,13,18,19)        -37.2469         calculate D2E/DX2 analytically  !
 ! D40   D(27,13,18,20)       -151.5873         calculate D2E/DX2 analytically  !
 ! D41   D(27,13,18,71)         85.9337         calculate D2E/DX2 analytically  !
 ! D42   D(31,13,18,19)        159.7592         calculate D2E/DX2 analytically  !
 ! D43   D(31,13,18,20)         45.4188         calculate D2E/DX2 analytically  !
 ! D44   D(31,13,18,71)        -77.0601         calculate D2E/DX2 analytically  !
 ! D45   D(18,13,27,1)         -20.0378         calculate D2E/DX2 analytically  !
 ! D46   D(18,13,27,28)         98.3384         calculate D2E/DX2 analytically  !
 ! D47   D(18,13,27,34)       -136.4247         calculate D2E/DX2 analytically  !
 ! D48   D(31,13,27,1)         142.5776         calculate D2E/DX2 analytically  !
 ! D49   D(31,13,27,28)        -99.0462         calculate D2E/DX2 analytically  !
 ! D50   D(31,13,27,34)         26.1907         calculate D2E/DX2 analytically  !
 ! D51   D(18,13,31,5)          71.119          calculate D2E/DX2 analytically  !
 ! D52   D(18,13,31,17)       -164.6329         calculate D2E/DX2 analytically  !
 ! D53   D(18,13,31,32)        -39.3547         calculate D2E/DX2 analytically  !
 ! D54   D(27,13,31,5)         -92.0409         calculate D2E/DX2 analytically  !
 ! D55   D(27,13,31,17)         32.2072         calculate D2E/DX2 analytically  !
 ! D56   D(27,13,31,32)        157.4855         calculate D2E/DX2 analytically  !
 ! D57   D(15,14,28,7)         -33.0662         calculate D2E/DX2 analytically  !
 ! D58   D(15,14,28,27)       -147.8874         calculate D2E/DX2 analytically  !
 ! D59   D(15,14,28,53)         85.6565         calculate D2E/DX2 analytically  !
 ! D60   D(16,14,28,7)          82.2483         calculate D2E/DX2 analytically  !
 ! D61   D(16,14,28,27)        -32.5729         calculate D2E/DX2 analytically  !
 ! D62   D(16,14,28,53)       -159.029          calculate D2E/DX2 analytically  !
 ! D63   D(46,14,28,7)        -149.9139         calculate D2E/DX2 analytically  !
 ! D64   D(46,14,28,27)         95.2649         calculate D2E/DX2 analytically  !
 ! D65   D(46,14,28,53)        -31.1913         calculate D2E/DX2 analytically  !
 ! D66   D(15,14,46,10)         40.5216         calculate D2E/DX2 analytically  !
 ! D67   D(15,14,46,42)        -82.9007         calculate D2E/DX2 analytically  !
 ! D68   D(15,14,46,47)        156.9533         calculate D2E/DX2 analytically  !
 ! D69   D(16,14,46,10)        -74.985          calculate D2E/DX2 analytically  !
 ! D70   D(16,14,46,42)        161.5927         calculate D2E/DX2 analytically  !
 ! D71   D(16,14,46,47)         41.4467         calculate D2E/DX2 analytically  !
 ! D72   D(28,14,46,10)        156.9699         calculate D2E/DX2 analytically  !
 ! D73   D(28,14,46,42)         33.5477         calculate D2E/DX2 analytically  !
 ! D74   D(28,14,46,47)        -86.5984         calculate D2E/DX2 analytically  !
 ! D75   D(31,17,29,30)        163.9577         calculate D2E/DX2 analytically  !
 ! D76   D(31,17,29,36)         47.233          calculate D2E/DX2 analytically  !
 ! D77   D(31,17,29,53)        -82.7583         calculate D2E/DX2 analytically  !
 ! D78   D(44,17,29,30)        -80.5313         calculate D2E/DX2 analytically  !
 ! D79   D(44,17,29,36)        162.744          calculate D2E/DX2 analytically  !
 ! D80   D(44,17,29,53)         32.7527         calculate D2E/DX2 analytically  !
 ! D81   D(51,17,29,30)         42.1611         calculate D2E/DX2 analytically  !
 ! D82   D(51,17,29,36)        -74.5635         calculate D2E/DX2 analytically  !
 ! D83   D(51,17,29,53)        155.4452         calculate D2E/DX2 analytically  !
 ! D84   D(29,17,31,5)         173.603          calculate D2E/DX2 analytically  !
 ! D85   D(29,17,31,13)         48.6831         calculate D2E/DX2 analytically  !
 ! D86   D(29,17,31,32)        -75.5137         calculate D2E/DX2 analytically  !
 ! D87   D(44,17,31,5)          53.1857         calculate D2E/DX2 analytically  !
 ! D88   D(44,17,31,13)        -71.7341         calculate D2E/DX2 analytically  !
 ! D89   D(44,17,31,32)        164.0691         calculate D2E/DX2 analytically  !
 ! D90   D(51,17,31,5)         -68.2257         calculate D2E/DX2 analytically  !
 ! D91   D(51,17,31,13)        166.8544         calculate D2E/DX2 analytically  !
 ! D92   D(51,17,31,32)         42.6576         calculate D2E/DX2 analytically  !
 ! D93   D(29,17,44,33)        166.7264         calculate D2E/DX2 analytically  !
 ! D94   D(29,17,44,34)        -72.6101         calculate D2E/DX2 analytically  !
 ! D95   D(29,17,44,45)         46.8072         calculate D2E/DX2 analytically  !
 ! D96   D(31,17,44,33)        -72.0639         calculate D2E/DX2 analytically  !
 ! D97   D(31,17,44,34)         48.5995         calculate D2E/DX2 analytically  !
 ! D98   D(31,17,44,45)        168.0169         calculate D2E/DX2 analytically  !
 ! D99   D(51,17,44,33)         48.4765         calculate D2E/DX2 analytically  !
 ! D100  D(51,17,44,34)        169.1399         calculate D2E/DX2 analytically  !
 ! D101  D(51,17,44,45)        -71.4428         calculate D2E/DX2 analytically  !
 ! D102  D(29,17,51,6)          67.5631         calculate D2E/DX2 analytically  !
 ! D103  D(29,17,51,24)       -166.9712         calculate D2E/DX2 analytically  !
 ! D104  D(29,17,51,52)        -48.9576         calculate D2E/DX2 analytically  !
 ! D105  D(31,17,51,6)         -54.9625         calculate D2E/DX2 analytically  !
 ! D106  D(31,17,51,24)         70.5032         calculate D2E/DX2 analytically  !
 ! D107  D(31,17,51,52)       -171.4832         calculate D2E/DX2 analytically  !
 ! D108  D(44,17,51,6)        -170.5952         calculate D2E/DX2 analytically  !
 ! D109  D(44,17,51,24)        -45.1295         calculate D2E/DX2 analytically  !
 ! D110  D(44,17,51,52)         72.8841         calculate D2E/DX2 analytically  !
 ! D111  D(13,18,71,72)        -58.7856         calculate D2E/DX2 analytically  !
 ! D112  D(13,18,71,73)       -178.0684         calculate D2E/DX2 analytically  !
 ! D113  D(13,18,71,74)         61.7542         calculate D2E/DX2 analytically  !
 ! D114  D(19,18,71,72)         64.0325         calculate D2E/DX2 analytically  !
 ! D115  D(19,18,71,73)        -55.2503         calculate D2E/DX2 analytically  !
 ! D116  D(19,18,71,74)       -175.4277         calculate D2E/DX2 analytically  !
 ! D117  D(20,18,71,72)       -179.691          calculate D2E/DX2 analytically  !
 ! D118  D(20,18,71,73)         61.0262         calculate D2E/DX2 analytically  !
 ! D119  D(20,18,71,74)        -59.1512         calculate D2E/DX2 analytically  !
 ! D120  D(11,21,42,36)        175.8082         calculate D2E/DX2 analytically  !
 ! D121  D(11,21,42,43)        -64.8412         calculate D2E/DX2 analytically  !
 ! D122  D(11,21,42,46)         57.1476         calculate D2E/DX2 analytically  !
 ! D123  D(22,21,42,36)        -63.6088         calculate D2E/DX2 analytically  !
 ! D124  D(22,21,42,43)         55.7418         calculate D2E/DX2 analytically  !
 ! D125  D(22,21,42,46)        177.7306         calculate D2E/DX2 analytically  !
 ! D126  D(53,21,42,36)         49.1839         calculate D2E/DX2 analytically  !
 ! D127  D(53,21,42,43)        168.5345         calculate D2E/DX2 analytically  !
 ! D128  D(53,21,42,46)        -69.4767         calculate D2E/DX2 analytically  !
 ! D129  D(11,21,53,28)        -51.4037         calculate D2E/DX2 analytically  !
 ! D130  D(11,21,53,29)       -175.7396         calculate D2E/DX2 analytically  !
 ! D131  D(11,21,53,54)         68.8216         calculate D2E/DX2 analytically  !
 ! D132  D(22,21,53,28)       -174.7937         calculate D2E/DX2 analytically  !
 ! D133  D(22,21,53,29)         60.8705         calculate D2E/DX2 analytically  !
 ! D134  D(22,21,53,54)        -54.5683         calculate D2E/DX2 analytically  !
 ! D135  D(42,21,53,28)         71.6903         calculate D2E/DX2 analytically  !
 ! D136  D(42,21,53,29)        -52.6456         calculate D2E/DX2 analytically  !
 ! D137  D(42,21,53,54)       -168.0843         calculate D2E/DX2 analytically  !
 ! D138  D(5,23,33,39)          89.9387         calculate D2E/DX2 analytically  !
 ! D139  D(5,23,33,44)         -29.8483         calculate D2E/DX2 analytically  !
 ! D140  D(5,23,33,48)        -152.5074         calculate D2E/DX2 analytically  !
 ! D141  D(12,23,33,39)        -86.5156         calculate D2E/DX2 analytically  !
 ! D142  D(12,23,33,44)        153.6973         calculate D2E/DX2 analytically  !
 ! D143  D(12,23,33,48)         31.0383         calculate D2E/DX2 analytically  !
 ! D144  D(25,24,39,33)         67.2214         calculate D2E/DX2 analytically  !
 ! D145  D(25,24,39,40)        -54.727          calculate D2E/DX2 analytically  !
 ! D146  D(25,24,39,41)       -173.2403         calculate D2E/DX2 analytically  !
 ! D147  D(26,24,39,33)       -174.8576         calculate D2E/DX2 analytically  !
 ! D148  D(26,24,39,40)         63.194          calculate D2E/DX2 analytically  !
 ! D149  D(26,24,39,41)        -55.3193         calculate D2E/DX2 analytically  !
 ! D150  D(51,24,39,33)        -54.7009         calculate D2E/DX2 analytically  !
 ! D151  D(51,24,39,40)       -176.6494         calculate D2E/DX2 analytically  !
 ! D152  D(51,24,39,41)         64.8374         calculate D2E/DX2 analytically  !
 ! D153  D(25,24,51,6)          47.7789         calculate D2E/DX2 analytically  !
 ! D154  D(25,24,51,17)        -75.839          calculate D2E/DX2 analytically  !
 ! D155  D(25,24,51,52)        166.852          calculate D2E/DX2 analytically  !
 ! D156  D(26,24,51,6)         -68.7085         calculate D2E/DX2 analytically  !
 ! D157  D(26,24,51,17)        167.6735         calculate D2E/DX2 analytically  !
 ! D158  D(26,24,51,52)         50.3646         calculate D2E/DX2 analytically  !
 ! D159  D(39,24,51,6)         170.6285         calculate D2E/DX2 analytically  !
 ! D160  D(39,24,51,17)         47.0105         calculate D2E/DX2 analytically  !
 ! D161  D(39,24,51,52)        -70.2984         calculate D2E/DX2 analytically  !
 ! D162  D(1,27,28,7)          -48.1423         calculate D2E/DX2 analytically  !
 ! D163  D(1,27,28,14)          65.0169         calculate D2E/DX2 analytically  !
 ! D164  D(1,27,28,53)        -167.5648         calculate D2E/DX2 analytically  !
 ! D165  D(13,27,28,7)        -167.3947         calculate D2E/DX2 analytically  !
 ! D166  D(13,27,28,14)        -54.2355         calculate D2E/DX2 analytically  !
 ! D167  D(13,27,28,53)         73.1828         calculate D2E/DX2 analytically  !
 ! D168  D(34,27,28,7)          69.6876         calculate D2E/DX2 analytically  !
 ! D169  D(34,27,28,14)       -177.1532         calculate D2E/DX2 analytically  !
 ! D170  D(34,27,28,53)        -49.7349         calculate D2E/DX2 analytically  !
 ! D171  D(1,27,34,9)           71.1624         calculate D2E/DX2 analytically  !
 ! D172  D(1,27,34,35)         -44.3913         calculate D2E/DX2 analytically  !
 ! D173  D(1,27,34,44)        -162.8325         calculate D2E/DX2 analytically  !
 ! D174  D(13,27,34,9)        -171.563          calculate D2E/DX2 analytically  !
 ! D175  D(13,27,34,35)         72.8833         calculate D2E/DX2 analytically  !
 ! D176  D(13,27,34,44)        -45.558          calculate D2E/DX2 analytically  !
 ! D177  D(28,27,34,9)         -46.6048         calculate D2E/DX2 analytically  !
 ! D178  D(28,27,34,35)       -162.1585         calculate D2E/DX2 analytically  !
 ! D179  D(28,27,34,44)         79.4002         calculate D2E/DX2 analytically  !
 ! D180  D(7,28,53,21)          91.9912         calculate D2E/DX2 analytically  !
 ! D181  D(7,28,53,29)        -155.3066         calculate D2E/DX2 analytically  !
 ! D182  D(7,28,53,54)         -30.9776         calculate D2E/DX2 analytically  !
 ! D183  D(14,28,53,21)        -23.1736         calculate D2E/DX2 analytically  !
 ! D184  D(14,28,53,29)         89.5286         calculate D2E/DX2 analytically  !
 ! D185  D(14,28,53,54)       -146.1424         calculate D2E/DX2 analytically  !
 ! D186  D(27,28,53,21)       -150.5612         calculate D2E/DX2 analytically  !
 ! D187  D(27,28,53,29)        -37.859          calculate D2E/DX2 analytically  !
 ! D188  D(27,28,53,54)         86.47           calculate D2E/DX2 analytically  !
 ! D189  D(17,29,36,37)        -22.1668         calculate D2E/DX2 analytically  !
 ! D190  D(17,29,36,38)         96.546          calculate D2E/DX2 analytically  !
 ! D191  D(17,29,36,42)       -143.75           calculate D2E/DX2 analytically  !
 ! D192  D(30,29,36,37)       -137.0897         calculate D2E/DX2 analytically  !
 ! D193  D(30,29,36,38)        -18.377          calculate D2E/DX2 analytically  !
 ! D194  D(30,29,36,42)        101.327          calculate D2E/DX2 analytically  !
 ! D195  D(53,29,36,37)        115.0794         calculate D2E/DX2 analytically  !
 ! D196  D(53,29,36,38)       -126.2078         calculate D2E/DX2 analytically  !
 ! D197  D(53,29,36,42)         -6.5038         calculate D2E/DX2 analytically  !
 ! D198  D(17,29,53,21)        171.1756         calculate D2E/DX2 analytically  !
 ! D199  D(17,29,53,28)         52.0527         calculate D2E/DX2 analytically  !
 ! D200  D(17,29,53,54)        -71.3048         calculate D2E/DX2 analytically  !
 ! D201  D(30,29,53,21)        -75.0146         calculate D2E/DX2 analytically  !
 ! D202  D(30,29,53,28)        165.8625         calculate D2E/DX2 analytically  !
 ! D203  D(30,29,53,54)         42.5049         calculate D2E/DX2 analytically  !
 ! D204  D(36,29,53,21)         35.9431         calculate D2E/DX2 analytically  !
 ! D205  D(36,29,53,28)        -83.1798         calculate D2E/DX2 analytically  !
 ! D206  D(36,29,53,54)        153.4626         calculate D2E/DX2 analytically  !
 ! D207  D(23,33,39,24)        -55.1021         calculate D2E/DX2 analytically  !
 ! D208  D(23,33,39,40)         68.0612         calculate D2E/DX2 analytically  !
 ! D209  D(23,33,39,41)       -176.2323         calculate D2E/DX2 analytically  !
 ! D210  D(44,33,39,24)         62.5929         calculate D2E/DX2 analytically  !
 ! D211  D(44,33,39,40)       -174.2438         calculate D2E/DX2 analytically  !
 ! D212  D(44,33,39,41)        -58.5373         calculate D2E/DX2 analytically  !
 ! D213  D(48,33,39,24)       -173.545          calculate D2E/DX2 analytically  !
 ! D214  D(48,33,39,40)        -50.3817         calculate D2E/DX2 analytically  !
 ! D215  D(48,33,39,41)         65.3248         calculate D2E/DX2 analytically  !
 ! D216  D(23,33,44,17)         59.2725         calculate D2E/DX2 analytically  !
 ! D217  D(23,33,44,34)        -62.3498         calculate D2E/DX2 analytically  !
 ! D218  D(23,33,44,45)        179.9554         calculate D2E/DX2 analytically  !
 ! D219  D(39,33,44,17)        -57.8859         calculate D2E/DX2 analytically  !
 ! D220  D(39,33,44,34)       -179.5082         calculate D2E/DX2 analytically  !
 ! D221  D(39,33,44,45)         62.797          calculate D2E/DX2 analytically  !
 ! D222  D(48,33,44,17)       -179.5657         calculate D2E/DX2 analytically  !
 ! D223  D(48,33,44,34)         58.8119         calculate D2E/DX2 analytically  !
 ! D224  D(48,33,44,45)        -58.8829         calculate D2E/DX2 analytically  !
 ! D225  D(23,33,48,3)         -64.234          calculate D2E/DX2 analytically  !
 ! D226  D(23,33,48,49)         59.5023         calculate D2E/DX2 analytically  !
 ! D227  D(23,33,48,50)        176.6384         calculate D2E/DX2 analytically  !
 ! D228  D(39,33,48,3)          52.4551         calculate D2E/DX2 analytically  !
 ! D229  D(39,33,48,49)        176.1915         calculate D2E/DX2 analytically  !
 ! D230  D(39,33,48,50)        -66.6724         calculate D2E/DX2 analytically  !
 ! D231  D(44,33,48,3)         175.6806         calculate D2E/DX2 analytically  !
 ! D232  D(44,33,48,49)        -60.583          calculate D2E/DX2 analytically  !
 ! D233  D(44,33,48,50)         56.553          calculate D2E/DX2 analytically  !
 ! D234  D(9,34,44,17)         133.8425         calculate D2E/DX2 analytically  !
 ! D235  D(9,34,44,33)        -105.4019         calculate D2E/DX2 analytically  !
 ! D236  D(9,34,44,45)          13.0036         calculate D2E/DX2 analytically  !
 ! D237  D(27,34,44,17)          5.9339         calculate D2E/DX2 analytically  !
 ! D238  D(27,34,44,33)        126.6895         calculate D2E/DX2 analytically  !
 ! D239  D(27,34,44,45)       -114.9049         calculate D2E/DX2 analytically  !
 ! D240  D(35,34,44,17)       -108.4204         calculate D2E/DX2 analytically  !
 ! D241  D(35,34,44,33)         12.3352         calculate D2E/DX2 analytically  !
 ! D242  D(35,34,44,45)        130.7408         calculate D2E/DX2 analytically  !
 ! D243  D(29,36,42,21)        -26.0929         calculate D2E/DX2 analytically  !
 ! D244  D(29,36,42,43)       -144.9214         calculate D2E/DX2 analytically  !
 ! D245  D(29,36,42,46)         93.035          calculate D2E/DX2 analytically  !
 ! D246  D(37,36,42,21)       -148.7215         calculate D2E/DX2 analytically  !
 ! D247  D(37,36,42,43)         92.45           calculate D2E/DX2 analytically  !
 ! D248  D(37,36,42,46)        -29.5936         calculate D2E/DX2 analytically  !
 ! D249  D(38,36,42,21)         93.0766         calculate D2E/DX2 analytically  !
 ! D250  D(38,36,42,43)        -25.7519         calculate D2E/DX2 analytically  !
 ! D251  D(38,36,42,46)       -147.7955         calculate D2E/DX2 analytically  !
 ! D252  D(21,42,46,10)       -100.7094         calculate D2E/DX2 analytically  !
 ! D253  D(21,42,46,14)         18.9186         calculate D2E/DX2 analytically  !
 ! D254  D(21,42,46,47)        140.1733         calculate D2E/DX2 analytically  !
 ! D255  D(36,42,46,10)        146.608          calculate D2E/DX2 analytically  !
 ! D256  D(36,42,46,14)        -93.764          calculate D2E/DX2 analytically  !
 ! D257  D(36,42,46,47)         27.4907         calculate D2E/DX2 analytically  !
 ! D258  D(43,42,46,10)         22.7055         calculate D2E/DX2 analytically  !
 ! D259  D(43,42,46,14)        142.3334         calculate D2E/DX2 analytically  !
 ! D260  D(43,42,46,47)        -96.4118         calculate D2E/DX2 analytically  !
 --------------------------------------------------------------------------------
 Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04
 Number of steps in this run=      2 maximum allowed number of steps=      2.
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad

 Stoichiometry    C25H39NO9
 Framework group  C1[X(C25H39NO9)]
 Deg. of freedom   216
 Full point group                 C1      NOp   1
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          8           0       -0.335208   -2.497423    1.487112
      2          1           0       -0.976222   -3.086012    1.047026
      3          8           0        5.279434   -1.106388   -0.812368
      4          1           0        5.379559   -0.908822    0.136714
      5          8           0        2.179160    0.661749    1.609445
      6          8           0        0.784001    3.386340   -0.187561
      7          8           0       -1.770234   -2.590393   -0.713476
      8          1           0       -0.994806   -2.771102   -1.276708
      9          8           0        0.863384   -2.526080   -1.210321
     10          8           0       -4.645100    0.317125    1.201818
     11          8           0       -3.874243   -0.507816   -1.894627
     12          8           0        4.189168   -0.207693    1.561790
     13          7           0       -0.064192   -0.186718    1.519550
     14          6           0       -2.805943   -1.050668    0.703435
     15          1           0       -3.618330   -1.575080    0.186710
     16          1           0       -2.689909   -1.525860    1.688046
     17          6           0        0.783922    1.005796   -0.419373
     18          6           0       -0.430436   -0.228242    2.930923
     19          1           0       -1.341148   -0.831388    3.036360
     20          1           0       -0.703041    0.802944    3.219205
     21          6           0       -2.810069    0.357774   -1.649231
     22          1           0       -2.676994    1.015941   -2.535103
     23          6           0        3.183870    0.098210    0.954438
     24          6           0        2.959229    2.454307   -0.673626
     25          1           0        3.194350    2.617590    0.390735
     26          1           0        3.325871    3.340818   -1.216963
     27          6           0       -0.244334   -1.359487    0.669737
     28          6           0       -1.562180   -1.286041   -0.168255
     29          6           0       -0.650796    1.046327   -1.020655
     30          1           0       -0.488838    1.449815   -2.032902
     31          6           0        0.781563    0.850670    1.101530
     32          1           0        0.512594    1.783965    1.609880
     33          6           0        3.061184   -0.069521   -0.559464
     34          6           0        1.026176   -1.527480   -0.219567
     35          1           0        1.768595   -1.886805    0.513451
     36          6           0       -1.686622    1.982934   -0.331038
     37          1           0       -1.424514    2.216655    0.709212
     38          1           0       -1.738922    2.945177   -0.860964
     39          6           0        3.637847    1.205221   -1.203822
     40          1           0        4.722666    1.237381   -1.026839
     41          1           0        3.491054    1.123177   -2.296627
     42          6           0       -3.026968    1.236759   -0.413594
     43          1           0       -3.874366    1.924228   -0.555493
     44          6           0        1.565059   -0.238621   -0.899726
     45          1           0        1.456246   -0.360375   -1.989487
     46          6           0       -3.277719    0.391017    0.859976
     47          1           0       -2.740166    0.873010    1.699892
     48          6           0        3.906198   -1.276757   -1.022723
     49          1           0        3.557149   -2.197609   -0.521591
     50          1           0        3.751001   -1.410756   -2.106659
     51          6           0        1.451013    2.345411   -0.857549
     52          1           0        1.258421    2.425467   -1.946510
     53          6           0       -1.431961   -0.258719   -1.309047
     54          1           0       -0.981723   -0.774257   -2.171251
     55          6           0       -3.745311   -1.271952   -3.060393
     56          1           0       -4.702134   -1.793175   -3.219476
     57          1           0       -2.942050   -2.026238   -2.967459
     58          1           0       -3.537884   -0.631289   -3.942386
     59          6           0        1.279784   -3.834604   -0.875498
     60          1           0        1.097194   -4.459041   -1.762599
     61          1           0        0.720600   -4.241790   -0.017288
     62          1           0        2.358527   -3.859755   -0.639353
     63          6           0       -5.138917    1.439868    1.869776
     64          1           0       -6.198689    1.248444    2.100657
     65          1           0       -5.078213    2.362354    1.257125
     66          1           0       -4.593965    1.621953    2.819458
     67          6           0        0.711574    4.601739   -0.875994
     68          1           0        0.187549    4.484813   -1.846420
     69          1           0        1.710858    5.039246   -1.066461
     70          1           0        0.138980    5.300325   -0.246875
     71          6           0        0.638848   -0.763232    3.882908
     72          1           0        0.921463   -1.789708    3.600042
     73          1           0        0.242880   -0.781903    4.913650
     74          1           0        1.542732   -0.134925    3.866880
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           0.1879337           0.1082169           0.0972707
 Standard basis: def2SVPP (5D, 7F)
 There are   603 symmetry adapted cartesian basis functions of A   symmetry.
 There are   568 symmetry adapted basis functions of A   symmetry.
   568 basis functions,  1031 primitive gaussians,   603 cartesian basis functions
   134 alpha electrons      134 beta electrons
       nuclear repulsion energy      4768.3334322944 Hartrees.
 NAtoms=   74 NActive=   74 NUniq=   74 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=T Big=T
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 Nuclear repulsion after empirical dispersion term =     4768.2365532888 Hartrees.
 Force inversion solution in PCM.
 ------------------------------------------------------------------------------
 Polarizable Continuum Model (PCM)
 =================================
 Model                : C-PCM.
 Atomic radii         : UFF (Universal Force Field).
 Polarization charges : Total charges.
 Charge compensation  : None.
 Solution method      : Matrix inversion.
 Cavity type          : Scaled VdW (van der Waals Surface) (Alpha=1.100).
 Cavity algorithm     : GePol (No added spheres)
                        Default sphere list used, NSphG=   74.
                        Lebedev-Laikov grids with approx.  5.0 points / Ang**2.
                        Smoothing algorithm: York/Karplus (Gamma=1.0000).
                        Polarization charges: spherical gaussians, with
                                              point-specific exponents (IZeta= 3).
                        Self-potential: point-specific (ISelfS= 7).
                        Self-field    : sphere-specific E.n sum rule (ISelfD= 2).
 1st derivatives      : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3).
                        Cavity 1st derivative terms included.
 2nd derivatives      : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3).
                        Cavity 2nd derivative terms included.
 Solvent              : Chloroform, Eps=   4.711300 Eps(inf)=   2.090627
 ------------------------------------------------------------------------------
 One-electron integrals computed using PRISM.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   41616 NPrTT=  166748 LenC2=   38214 LenP2D=  100309.
 LDataN:  DoStor=T MaxTD1= 4 Len=   56
 NBasis=   568 RedAO= T EigKep=  3.08D-04  NBF=   568
 NBsUse=   568 1.00D-06 EigRej= -1.00D+00 NBFU=   568
 Initial guess from the checkpoint file:  "checkpoint.chk"
 B after Tr=    -0.000000   -0.000000    0.000000
         Rot=    1.000000   -0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Inv3:  Mode=1 IEnd=    42751875.
 Iteration    1 A*A^-1 deviation from unit magnitude is 1.08D-14 for   3774.
 Iteration    1 A*A^-1 deviation from orthogonality  is 4.88D-15 for   3772    953.
 Iteration    1 A^-1*A deviation from unit magnitude is 1.08D-14 for   3774.
 Iteration    1 A^-1*A deviation from orthogonality  is 3.09D-15 for   3742   2561.
 Error on total polarization charges =  0.00896
 SCF Done:  E(RwB97XD) =  -1706.07877453     A.U. after   14 cycles
            NFock= 14  Conv=0.63D-08     -V/T= 2.0094
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   568
 NBasis=   568 NAE=   134 NBE=   134 NFC=     0 NFV=     0
 NROrb=    568 NOA=   134 NOB=   134 NVA=   434 NVB=   434
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   41616 NPrTT=  166748 LenC2=   38214 LenP2D=  100309.
 LDataN:  DoStor=T MaxTD1= 5 Len=  102
 Number of processors reduced to  13 by ecpmxn.
 Symmetrizing basis deriv contribution to polar:
 IMax=3 JMax=2 DiffMx= 0.00D+00
 G2DrvN: will do    75 centers at a time, making    1 passes.
 Calling FoFCou, ICntrl=  3107 FMM=T I1Cent=   0 AccDes= 0.00D+00.
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=   4.7113, EpsInf=   2.0906)
 G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd=   0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4.
 End of G2Drv F.D. properties file   721 does not exist.
 End of G2Drv F.D. properties file   722 does not exist.
 End of G2Drv F.D. properties file   788 does not exist.
          IDoAtm=11111111111111111111111111111111111111111111111111
          IDoAtm=111111111111111111111111
 NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=   4.7113, EpsInf=   2.0906)
          Differentiating once with respect to electric field.
                with respect to dipole field.
          Differentiating once with respect to nuclear coordinates.
 CalDSu exits because no D1Ps are significant.
          There are   225 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.
    222 vectors produced by pass  0 Test12= 5.82D-14 1.00D-09 XBig12= 1.04D+02 1.35D+00.
 AX will form    96 AO Fock derivatives at one time.
    222 vectors produced by pass  1 Test12= 5.82D-14 1.00D-09 XBig12= 7.92D+00 2.31D-01.
    222 vectors produced by pass  2 Test12= 5.82D-14 1.00D-09 XBig12= 1.67D-01 3.30D-02.
    222 vectors produced by pass  3 Test12= 5.82D-14 1.00D-09 XBig12= 1.50D-03 4.78D-03.
    222 vectors produced by pass  4 Test12= 5.82D-14 1.00D-09 XBig12= 1.17D-05 3.05D-04.
    222 vectors produced by pass  5 Test12= 5.82D-14 1.00D-09 XBig12= 6.42D-08 1.88D-05.
    170 vectors produced by pass  6 Test12= 5.82D-14 1.00D-09 XBig12= 3.29D-10 1.09D-06.
     14 vectors produced by pass  7 Test12= 5.82D-14 1.00D-09 XBig12= 1.48D-12 5.36D-08.
      3 vectors produced by pass  8 Test12= 5.82D-14 1.00D-09 XBig12= 7.05D-15 3.39D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 8.88D-15
 Solved reduced A of dimension  1519 with   225 vectors.
 Isotropic polarizability for W=    0.000000      336.27 Bohr**3.
 End of Minotr F.D. properties file   721 does not exist.
 End of Minotr F.D. properties file   722 does not exist.
 End of Minotr F.D. properties file   788 does not exist.

 **********************************************************************

            Population analysis using the SCF Density.

 **********************************************************************

 Orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A)
 The electronic state is 1-A.
 Alpha  occ. eigenvalues --  -19.30000 -19.28913 -19.26748 -19.26379 -19.26041
 Alpha  occ. eigenvalues --  -19.26021 -19.25439 -19.25320 -19.24536 -14.45576
 Alpha  occ. eigenvalues --  -10.43811 -10.39466 -10.39323 -10.36389 -10.35972
 Alpha  occ. eigenvalues --  -10.35634 -10.34663 -10.34445 -10.34401 -10.34146
 Alpha  occ. eigenvalues --  -10.33848 -10.33290 -10.32946 -10.32931 -10.32930
 Alpha  occ. eigenvalues --  -10.32467 -10.32216 -10.31288 -10.30405 -10.30281
 Alpha  occ. eigenvalues --  -10.29437 -10.29428 -10.29013 -10.28122 -10.27184
 Alpha  occ. eigenvalues --   -1.20391  -1.16952  -1.14436  -1.14213  -1.13797
 Alpha  occ. eigenvalues --   -1.12852  -1.12380  -1.11256  -1.10685  -1.03548
 Alpha  occ. eigenvalues --   -0.97192  -0.95427  -0.90233  -0.89503  -0.86869
 Alpha  occ. eigenvalues --   -0.85488  -0.84048  -0.83688  -0.81542  -0.80312
 Alpha  occ. eigenvalues --   -0.79159  -0.77839  -0.76575  -0.75918  -0.75095
 Alpha  occ. eigenvalues --   -0.73321  -0.72267  -0.71829  -0.70710  -0.70233
 Alpha  occ. eigenvalues --   -0.69022  -0.68135  -0.65979  -0.65020  -0.63337
 Alpha  occ. eigenvalues --   -0.62185  -0.61986  -0.61152  -0.60895  -0.60327
 Alpha  occ. eigenvalues --   -0.59585  -0.59177  -0.58138  -0.57884  -0.57369
 Alpha  occ. eigenvalues --   -0.56834  -0.56142  -0.55794  -0.55406  -0.55337
 Alpha  occ. eigenvalues --   -0.54711  -0.54512  -0.54139  -0.53879  -0.52973
 Alpha  occ. eigenvalues --   -0.52892  -0.52198  -0.51662  -0.51417  -0.51030
 Alpha  occ. eigenvalues --   -0.50787  -0.50129  -0.49556  -0.49213  -0.48725
 Alpha  occ. eigenvalues --   -0.48458  -0.48036  -0.46874  -0.46519  -0.45861
 Alpha  occ. eigenvalues --   -0.45830  -0.45517  -0.44830  -0.44565  -0.44266
 Alpha  occ. eigenvalues --   -0.43984  -0.43729  -0.43234  -0.42933  -0.42707
 Alpha  occ. eigenvalues --   -0.42335  -0.42082  -0.41609  -0.41126  -0.40824
 Alpha  occ. eigenvalues --   -0.39965  -0.39718  -0.39162  -0.39028  -0.38707
 Alpha  occ. eigenvalues --   -0.38051  -0.37091  -0.35949  -0.35404  -0.35011
 Alpha  occ. eigenvalues --   -0.34348  -0.34144  -0.32946  -0.30334
 Alpha virt. eigenvalues --    0.07054   0.10678   0.12614   0.13323   0.14054
 Alpha virt. eigenvalues --    0.14340   0.15509   0.15833   0.15936   0.16204
 Alpha virt. eigenvalues --    0.16527   0.16873   0.17441   0.17790   0.18307
 Alpha virt. eigenvalues --    0.18591   0.18830   0.19143   0.19457   0.19709
 Alpha virt. eigenvalues --    0.20267   0.20592   0.20845   0.21051   0.21166
 Alpha virt. eigenvalues --    0.21542   0.21814   0.22230   0.22478   0.22835
 Alpha virt. eigenvalues --    0.22909   0.23443   0.23570   0.24008   0.24049
 Alpha virt. eigenvalues --    0.24388   0.24541   0.24908   0.25124   0.25418
 Alpha virt. eigenvalues --    0.26237   0.26661   0.26977   0.27316   0.27545
 Alpha virt. eigenvalues --    0.28059   0.28174   0.28567   0.28858   0.29377
 Alpha virt. eigenvalues --    0.29929   0.30316   0.30811   0.31021   0.31372
 Alpha virt. eigenvalues --    0.31970   0.32040   0.32666   0.33253   0.33530
 Alpha virt. eigenvalues --    0.34155   0.34718   0.35274   0.35349   0.35773
 Alpha virt. eigenvalues --    0.36498   0.36940   0.37530   0.38865   0.39601
 Alpha virt. eigenvalues --    0.40365   0.41064   0.42278   0.42561   0.43109
 Alpha virt. eigenvalues --    0.43636   0.43980   0.46167   0.46586   0.47101
 Alpha virt. eigenvalues --    0.50986   0.51233   0.52891   0.53317   0.53744
 Alpha virt. eigenvalues --    0.54062   0.54235   0.54804   0.55272   0.55746
 Alpha virt. eigenvalues --    0.56000   0.56255   0.56539   0.56997   0.57105
 Alpha virt. eigenvalues --    0.57604   0.58056   0.59133   0.59828   0.60085
 Alpha virt. eigenvalues --    0.60458   0.60856   0.61834   0.62481   0.63004
 Alpha virt. eigenvalues --    0.63659   0.63967   0.64956   0.65261   0.65611
 Alpha virt. eigenvalues --    0.65760   0.66505   0.66945   0.67361   0.68158
 Alpha virt. eigenvalues --    0.68539   0.69747   0.69945   0.70511   0.70685
 Alpha virt. eigenvalues --    0.70955   0.71457   0.72373   0.72915   0.73156
 Alpha virt. eigenvalues --    0.73273   0.73553   0.74100   0.74372   0.74783
 Alpha virt. eigenvalues --    0.75054   0.75468   0.75550   0.75827   0.75940
 Alpha virt. eigenvalues --    0.76501   0.76529   0.76886   0.77109   0.77201
 Alpha virt. eigenvalues --    0.77376   0.77597   0.78075   0.78140   0.78400
 Alpha virt. eigenvalues --    0.78667   0.78918   0.79378   0.79563   0.79720
 Alpha virt. eigenvalues --    0.79940   0.80103   0.80321   0.80591   0.80865
 Alpha virt. eigenvalues --    0.81556   0.81821   0.82097   0.82183   0.82775
 Alpha virt. eigenvalues --    0.82859   0.83227   0.83389   0.83904   0.84176
 Alpha virt. eigenvalues --    0.85188   0.85495   0.85924   0.86290   0.86742
 Alpha virt. eigenvalues --    0.87447   0.87714   0.88372   0.88823   0.89657
 Alpha virt. eigenvalues --    0.89845   0.90532   0.90904   0.91880   0.92103
 Alpha virt. eigenvalues --    0.92918   0.93984   0.94415   0.95408   0.97020
 Alpha virt. eigenvalues --    0.97951   0.98491   1.00074   1.01314   1.01892
 Alpha virt. eigenvalues --    1.03282   1.03668   1.04989   1.06082   1.07165
 Alpha virt. eigenvalues --    1.08106   1.08715   1.09711   1.11007   1.12002
 Alpha virt. eigenvalues --    1.13295   1.13492   1.14289   1.15827   1.16864
 Alpha virt. eigenvalues --    1.17553   1.18496   1.19336   1.20046   1.21240
 Alpha virt. eigenvalues --    1.21563   1.22765   1.23351   1.24208   1.25664
 Alpha virt. eigenvalues --    1.26378   1.27311   1.28393   1.28679   1.28790
 Alpha virt. eigenvalues --    1.29871   1.30719   1.31307   1.32462   1.33872
 Alpha virt. eigenvalues --    1.34451   1.35370   1.36503   1.36709   1.38178
 Alpha virt. eigenvalues --    1.39166   1.39597   1.42207   1.43019   1.44131
 Alpha virt. eigenvalues --    1.44287   1.45358   1.45685   1.46696   1.47448
 Alpha virt. eigenvalues --    1.49593   1.50252   1.52295   1.52807   1.54315
 Alpha virt. eigenvalues --    1.55121   1.56144   1.56668   1.57821   1.59014
 Alpha virt. eigenvalues --    1.60719   1.62875   1.64034   1.65259   1.66294
 Alpha virt. eigenvalues --    1.67487   1.68035   1.69353   1.70414   1.71498
 Alpha virt. eigenvalues --    1.72745   1.73555   1.73793   1.74020   1.74939
 Alpha virt. eigenvalues --    1.76740   1.77821   1.78169   1.79110   1.79416
 Alpha virt. eigenvalues --    1.81424   1.82129   1.83125   1.83273   1.84790
 Alpha virt. eigenvalues --    1.85857   1.86322   1.87022   1.88601   1.88907
 Alpha virt. eigenvalues --    1.89509   1.89918   1.90652   1.91612   1.92237
 Alpha virt. eigenvalues --    1.93377   1.94181   1.94303   1.95494   1.96360
 Alpha virt. eigenvalues --    1.97326   1.99219   1.99562   2.00434   2.00783
 Alpha virt. eigenvalues --    2.01607   2.01676   2.03049   2.03244   2.03626
 Alpha virt. eigenvalues --    2.03996   2.04214   2.05531   2.06045   2.06917
 Alpha virt. eigenvalues --    2.07635   2.08288   2.08706   2.10662   2.11144
 Alpha virt. eigenvalues --    2.12317   2.12512   2.13192   2.13504   2.14464
 Alpha virt. eigenvalues --    2.15047   2.15500   2.15741   2.15991   2.16378
 Alpha virt. eigenvalues --    2.17338   2.18130   2.18982   2.19294   2.19505
 Alpha virt. eigenvalues --    2.19591   2.20286   2.20805   2.21146   2.21255
 Alpha virt. eigenvalues --    2.21765   2.22660   2.23121   2.24149   2.24902
 Alpha virt. eigenvalues --    2.25978   2.26514   2.26848   2.27330   2.29313
 Alpha virt. eigenvalues --    2.30567   2.31306   2.31953   2.32631   2.34175
 Alpha virt. eigenvalues --    2.35412   2.35631   2.37166   2.38191   2.40094
 Alpha virt. eigenvalues --    2.40898   2.41187   2.43134   2.44766   2.45776
 Alpha virt. eigenvalues --    2.47736   2.48877   2.49597   2.50124   2.51852
 Alpha virt. eigenvalues --    2.52978   2.54403   2.55447   2.58831   2.59683
 Alpha virt. eigenvalues --    2.62043   2.64234   2.64363   2.65908   2.67965
 Alpha virt. eigenvalues --    2.68331   2.70456   2.71046   2.72368   2.73389
 Alpha virt. eigenvalues --    2.74667   2.75725   2.77310   2.78047   2.78785
 Alpha virt. eigenvalues --    2.79809   2.80553   2.81357   2.82884   2.84007
 Alpha virt. eigenvalues --    2.85669   2.86311   2.88916   2.90899   2.91629
 Alpha virt. eigenvalues --    2.93110   2.93927   2.95772   2.97185   2.97317
 Alpha virt. eigenvalues --    2.97633   2.98208   3.00372   3.01842   3.03961
 Alpha virt. eigenvalues --    3.05432   3.05964   3.07683   3.08462   3.08893
 Alpha virt. eigenvalues --    3.09093   3.10624   3.11401   3.12150   3.12831
 Alpha virt. eigenvalues --    3.14165   3.14544   3.15015   3.16385   3.18007
 Alpha virt. eigenvalues --    3.18201   3.26427   3.28060   3.30031   3.31130
 Alpha virt. eigenvalues --    3.39506   3.40104   3.41824   3.41977   3.50897
 Alpha virt. eigenvalues --    3.52601   3.58163   3.59873   3.61105   3.61876
 Alpha virt. eigenvalues --    3.63294   3.65610   3.72029   3.75873
          Condensed to atoms (all electrons):
 Mulliken charges:
               1
     1  O   -0.458650
     2  H    0.348804
     3  O   -0.516208
     4  H    0.335197
     5  O   -0.325380
     6  O   -0.396446
     7  O   -0.514608
     8  H    0.349817
     9  O   -0.431678
    10  O   -0.397482
    11  O   -0.377958
    12  O   -0.279329
    13  N   -0.340142
    14  C   -0.037859
    15  H    0.110516
    16  H    0.111977
    17  C   -0.171665
    18  C   -0.095422
    19  H    0.129593
    20  H    0.118050
    21  C    0.128458
    22  H    0.084298
    23  C    0.285309
    24  C   -0.122822
    25  H    0.122883
    26  H    0.122041
    27  C    0.127246
    28  C    0.053801
    29  C   -0.093528
    30  H    0.087734
    31  C    0.213905
    32  H    0.124859
    33  C   -0.390483
    34  C    0.162668
    35  H    0.113076
    36  C   -0.087849
    37  H    0.114914
    38  H    0.106480
    39  C   -0.106079
    40  H    0.127338
    41  H    0.112239
    42  C   -0.169512
    43  H    0.098184
    44  C   -0.077364
    45  H    0.108871
    46  C    0.070538
    47  H    0.087028
    48  C    0.127125
    49  H    0.106512
    50  H    0.109974
    51  C    0.092512
    52  H    0.087021
    53  C   -0.168411
    54  H    0.090905
    55  C   -0.123877
    56  H    0.133585
    57  H    0.113746
    58  H    0.102597
    59  C   -0.160102
    60  H    0.147811
    61  H    0.127026
    62  H    0.142468
    63  C   -0.135507
    64  H    0.133309
    65  H    0.109968
    66  H    0.106193
    67  C   -0.133235
    68  H    0.114040
    69  H    0.120603
    70  H    0.138876
    71  C   -0.319905
    72  H    0.126169
    73  H    0.115344
    74  H    0.129893
 Sum of Mulliken charges =  -0.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  O   -0.109847
     3  O   -0.181011
     5  O   -0.325380
     6  O   -0.396446
     7  O   -0.164791
     9  O   -0.431678
    10  O   -0.397482
    11  O   -0.377958
    12  O   -0.279329
    13  N   -0.340142
    14  C    0.184635
    17  C   -0.171665
    18  C    0.152222
    21  C    0.212756
    23  C    0.285309
    24  C    0.122102
    27  C    0.127246
    28  C    0.053801
    29  C   -0.005793
    31  C    0.338763
    33  C   -0.390483
    34  C    0.275744
    36  C    0.133545
    39  C    0.133498
    42  C   -0.071329
    44  C    0.031506
    46  C    0.157566
    48  C    0.343611
    51  C    0.179533
    53  C   -0.077506
    55  C    0.226051
    59  C    0.257203
    63  C    0.213963
    67  C    0.240283
    71  C    0.051501
 APT charges:
               1
     1  O   -0.870205
     2  H    0.420732
     3  O   -0.840316
     4  H    0.439183
     5  O   -1.249214
     6  O   -1.025787
     7  O   -0.897717
     8  H    0.440824
     9  O   -1.011780
    10  O   -1.002313
    11  O   -1.003398
    12  O   -1.028859
    13  N   -1.022149
    14  C   -0.052915
    15  H    0.051534
    16  H    0.001830
    17  C   -0.050802
    18  C    0.507033
    19  H   -0.014280
    20  H   -0.053816
    21  C    0.701105
    22  H   -0.107733
    23  C    1.436147
    24  C   -0.016266
    25  H   -0.001904
    26  H   -0.030486
    27  C    0.754785
    28  C    0.496314
    29  C    0.118729
    30  H   -0.054939
    31  C    1.084521
    32  H    0.001951
    33  C   -0.143335
    34  C    0.483413
    35  H   -0.042499
    36  C    0.081430
    37  H    0.001877
    38  H   -0.036913
    39  C    0.097666
    40  H    0.012629
    41  H   -0.025457
    42  C   -0.055531
    43  H   -0.034035
    44  C    0.011679
    45  H   -0.003215
    46  C    0.701155
    47  H   -0.077761
    48  C    0.610384
    49  H   -0.071773
    50  H   -0.029163
    51  C    0.656687
    52  H   -0.081959
    53  C   -0.116003
    54  H   -0.025128
    55  C    0.609381
    56  H   -0.022745
    57  H   -0.025308
    58  H   -0.065743
    59  C    0.572226
    60  H   -0.004789
    61  H   -0.019272
    62  H   -0.025787
    63  C    0.623983
    64  H   -0.026157
    65  H   -0.063205
    66  H   -0.067080
    67  C    0.646959
    68  H   -0.059561
    69  H   -0.059918
    70  H   -0.014590
    71  C   -0.046912
    72  H    0.018497
    73  H   -0.026511
    74  H    0.022579
 Sum of APT charges =  -0.00000
 APT charges with hydrogens summed into heavy atoms:
               1
     1  O   -0.449473
     3  O   -0.401134
     5  O   -1.249214
     6  O   -1.025787
     7  O   -0.456892
     9  O   -1.011780
    10  O   -1.002313
    11  O   -1.003398
    12  O   -1.028859
    13  N   -1.022149
    14  C    0.000450
    17  C   -0.050802
    18  C    0.438938
    21  C    0.593372
    23  C    1.436147
    24  C   -0.048656
    27  C    0.754785
    28  C    0.496314
    29  C    0.063790
    31  C    1.086471
    33  C   -0.143335
    34  C    0.440914
    36  C    0.046393
    39  C    0.084839
    42  C   -0.089567
    44  C    0.008464
    46  C    0.623394
    48  C    0.509448
    51  C    0.574728
    53  C   -0.141132
    55  C    0.495585
    59  C    0.522377
    63  C    0.467540
    67  C    0.512891
    71  C   -0.032347
 Electronic spatial extent (au):  <R**2>=          12985.4122
 Charge=              0.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=             -2.3534    Y=              3.1717    Z=             -4.5731  Tot=              6.0424
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=           -251.1940   YY=           -187.2222   ZZ=           -204.3696
   XY=             -3.2355   XZ=             -9.0386   YZ=             -0.1752
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -36.9321   YY=             27.0397   ZZ=              9.8923
   XY=             -3.2355   XZ=             -9.0386   YZ=             -0.1752
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=           -113.3007  YYY=             -9.0025  ZZZ=            -29.0324  XYY=             13.8476
  XXY=             63.6388  XXZ=              3.2144  XZZ=            -54.3488  YZZ=              3.7604
  YYZ=            -32.1448  XYZ=            -25.2615
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=         -10267.1374 YYYY=          -3849.0504 ZZZZ=          -3048.2682 XXXY=             48.5547
 XXXZ=             22.1415 YYYX=            -28.6292 YYYZ=             -5.6537 ZZZX=             -5.6633
 ZZZY=             66.7026 XXYY=          -2177.4491 XXZZ=          -2063.9125 YYZZ=          -1210.5603
 XXYZ=             17.9011 YYXZ=            -30.2733 ZZXY=             27.5199
 N-N= 4.768236553289D+03 E-N=-1.351435729046D+04  KE= 1.690213980898D+03
  Exact polarizability:     359.091      -4.749     332.258      -2.470       1.662     317.462
 Approx polarizability:     305.718      -1.253     294.846       1.326       3.421     294.424
 ******************************Gaussian NBO Version 3.1******************************
             N A T U R A L   A T O M I C   O R B I T A L   A N D
          N A T U R A L   B O N D   O R B I T A L   A N A L Y S I S
 ******************************Gaussian NBO Version 3.1******************************
       /RESON  / : Allow strongly delocalized NBO set

 Analyzing the SCF density

 Job title: ANUVUD                                                          

 Storage needed:    984942 in NPA,   1297690 in NBO (7489294888 available)


 NATURAL POPULATIONS:  Natural atomic orbital occupancies 
                                                          
   NAO  Atom  No  lang   Type(AO)    Occupancy      Energy
 ----------------------------------------------------------
     1    O    1  S      Cor( 1S)     1.99973     -19.05254
     2    O    1  S      Val( 2S)     1.64456      -0.93725
     3    O    1  S      Ryd( 3S)     0.00071       1.74214
     4    O    1  px     Val( 2p)     1.80238      -0.37642
     5    O    1  px     Ryd( 3p)     0.00288       1.32628
     6    O    1  py     Val( 2p)     1.54207      -0.35307
     7    O    1  py     Ryd( 3p)     0.00224       1.31705
     8    O    1  pz     Val( 2p)     1.77680      -0.38876
     9    O    1  pz     Ryd( 3p)     0.00132       1.32942
    10    O    1  dxy    Ryd( 3d)     0.00063       2.98811
    11    O    1  dxz    Ryd( 3d)     0.00116       2.94925
    12    O    1  dyz    Ryd( 3d)     0.00123       3.10395
    13    O    1  dx2y2  Ryd( 3d)     0.00042       2.91180
    14    O    1  dz2    Ryd( 3d)     0.00098       2.85345
 
    15    H    2  S      Val( 1S)     0.51185       0.15449
    16    H    2  S      Ryd( 2S)     0.00358       0.59270
 
    17    O    3  S      Cor( 1S)     1.99978     -19.05568
    18    O    3  S      Val( 2S)     1.65885      -0.91649
    19    O    3  S      Ryd( 3S)     0.00064       1.57783
    20    O    3  px     Val( 2p)     1.55741      -0.34462
    21    O    3  px     Ryd( 3p)     0.00166       1.23147
    22    O    3  py     Val( 2p)     1.93094      -0.37072
    23    O    3  py     Ryd( 3p)     0.00216       1.21229
    24    O    3  pz     Val( 2p)     1.61505      -0.33626
    25    O    3  pz     Ryd( 3p)     0.00177       1.36511
    26    O    3  dxy    Ryd( 3d)     0.00072       2.86707
    27    O    3  dxz    Ryd( 3d)     0.00087       2.83026
    28    O    3  dyz    Ryd( 3d)     0.00051       2.76523
    29    O    3  dx2y2  Ryd( 3d)     0.00092       3.10292
    30    O    3  dz2    Ryd( 3d)     0.00156       3.10318
 
    31    H    4  S      Val( 1S)     0.51939       0.17255
    32    H    4  S      Ryd( 2S)     0.00268       0.55378
 
    33    O    5  S      Cor( 1S)     1.99960     -19.09442
    34    O    5  S      Val( 2S)     1.58923      -0.91661
    35    O    5  S      Ryd( 3S)     0.00226       1.77504
    36    O    5  px     Val( 2p)     1.46639      -0.37725
    37    O    5  px     Ryd( 3p)     0.00102       1.68755
    38    O    5  py     Val( 2p)     1.73285      -0.39680
    39    O    5  py     Ryd( 3p)     0.00159       1.36353
    40    O    5  pz     Val( 2p)     1.80490      -0.41543
    41    O    5  pz     Ryd( 3p)     0.00330       1.39180
    42    O    5  dxy    Ryd( 3d)     0.00038       3.00404
    43    O    5  dxz    Ryd( 3d)     0.00124       3.14401
    44    O    5  dyz    Ryd( 3d)     0.00099       2.87911
    45    O    5  dx2y2  Ryd( 3d)     0.00052       3.01373
    46    O    5  dz2    Ryd( 3d)     0.00090       2.86711
 
    47    O    6  S      Cor( 1S)     1.99968     -19.06536
    48    O    6  S      Val( 2S)     1.57741      -0.88952
    49    O    6  S      Ryd( 3S)     0.00112       1.63860
    50    O    6  px     Val( 2p)     1.84344      -0.37644
    51    O    6  px     Ryd( 3p)     0.00278       1.39414
    52    O    6  py     Val( 2p)     1.42767      -0.33514
    53    O    6  py     Ryd( 3p)     0.00117       1.60475
    54    O    6  pz     Val( 2p)     1.76833      -0.38596
    55    O    6  pz     Ryd( 3p)     0.00182       1.31393
    56    O    6  dxy    Ryd( 3d)     0.00048       3.00175
    57    O    6  dxz    Ryd( 3d)     0.00099       2.87612
    58    O    6  dyz    Ryd( 3d)     0.00121       3.18531
    59    O    6  dx2y2  Ryd( 3d)     0.00048       3.04670
    60    O    6  dz2    Ryd( 3d)     0.00099       2.85846
 
    61    O    7  S      Cor( 1S)     1.99976     -19.05030
    62    O    7  S      Val( 2S)     1.65438      -0.93794
    63    O    7  S      Ryd( 3S)     0.00095       1.69943
    64    O    7  px     Val( 2p)     1.76286      -0.37743
    65    O    7  px     Ryd( 3p)     0.00215       1.38372
    66    O    7  py     Val( 2p)     1.60604      -0.36137
    67    O    7  py     Ryd( 3p)     0.00206       1.26215
    68    O    7  pz     Val( 2p)     1.75813      -0.36748
    69    O    7  pz     Ryd( 3p)     0.00261       1.34626
    70    O    7  dxy    Ryd( 3d)     0.00083       2.89031
    71    O    7  dxz    Ryd( 3d)     0.00120       2.98845
    72    O    7  dyz    Ryd( 3d)     0.00053       2.99397
    73    O    7  dx2y2  Ryd( 3d)     0.00133       3.07876
    74    O    7  dz2    Ryd( 3d)     0.00038       2.83312
 
    75    H    8  S      Val( 1S)     0.51025       0.16466
    76    H    8  S      Ryd( 2S)     0.00351       0.68075
 
    77    O    9  S      Cor( 1S)     1.99969     -19.08914
    78    O    9  S      Val( 2S)     1.58340      -0.91402
    79    O    9  S      Ryd( 3S)     0.00105       1.65403
    80    O    9  px     Val( 2p)     1.87859      -0.40216
    81    O    9  px     Ryd( 3p)     0.00250       1.39259
    82    O    9  py     Val( 2p)     1.42587      -0.35508
    83    O    9  py     Ryd( 3p)     0.00094       1.60503
    84    O    9  pz     Val( 2p)     1.73891      -0.40043
    85    O    9  pz     Ryd( 3p)     0.00197       1.26656
    86    O    9  dxy    Ryd( 3d)     0.00038       2.92169
    87    O    9  dxz    Ryd( 3d)     0.00078       2.82554
    88    O    9  dyz    Ryd( 3d)     0.00125       3.15396
    89    O    9  dx2y2  Ryd( 3d)     0.00051       3.02926
    90    O    9  dz2    Ryd( 3d)     0.00099       2.90244
 
    91    O   10  S      Cor( 1S)     1.99968     -19.05316
    92    O   10  S      Val( 2S)     1.58531      -0.87816
    93    O   10  S      Ryd( 3S)     0.00095       1.64187
    94    O   10  px     Val( 2p)     1.52632      -0.33693
    95    O   10  px     Ryd( 3p)     0.00117       1.39037
    96    O   10  py     Val( 2p)     1.68651      -0.35874
    97    O   10  py     Ryd( 3p)     0.00183       1.39415
    98    O   10  pz     Val( 2p)     1.81133      -0.35671
    99    O   10  pz     Ryd( 3p)     0.00274       1.38142
   100    O   10  dxy    Ryd( 3d)     0.00093       2.95055
   101    O   10  dxz    Ryd( 3d)     0.00052       2.96247
   102    O   10  dyz    Ryd( 3d)     0.00090       2.99214
   103    O   10  dx2y2  Ryd( 3d)     0.00130       3.16372
   104    O   10  dz2    Ryd( 3d)     0.00060       2.91121
 
   105    O   11  S      Cor( 1S)     1.99967     -19.05566
   106    O   11  S      Val( 2S)     1.57220      -0.87832
   107    O   11  S      Ryd( 3S)     0.00088       1.66470
   108    O   11  px     Val( 2p)     1.71993      -0.37096
   109    O   11  px     Ryd( 3p)     0.00193       1.25992
   110    O   11  py     Val( 2p)     1.65966      -0.34680
   111    O   11  py     Ryd( 3p)     0.00168       1.43665
   112    O   11  pz     Val( 2p)     1.65058      -0.35365
   113    O   11  pz     Ryd( 3p)     0.00198       1.49083
   114    O   11  dxy    Ryd( 3d)     0.00099       3.10027
   115    O   11  dxz    Ryd( 3d)     0.00092       2.89640
   116    O   11  dyz    Ryd( 3d)     0.00072       3.08500
   117    O   11  dx2y2  Ryd( 3d)     0.00073       2.90139
   118    O   11  dz2    Ryd( 3d)     0.00095       3.01086
 
   119    O   12  S      Cor( 1S)     1.99969     -18.99916
   120    O   12  S      Val( 2S)     1.68166      -0.94125
   121    O   12  S      Ryd( 3S)     0.00108       1.68340
   122    O   12  px     Val( 2p)     1.64488      -0.37467
   123    O   12  px     Ryd( 3p)     0.00111       1.22811
   124    O   12  py     Val( 2p)     1.52214      -0.31377
   125    O   12  py     Ryd( 3p)     0.00085       1.22865
   126    O   12  pz     Val( 2p)     1.79925      -0.36038
   127    O   12  pz     Ryd( 3p)     0.00217       1.26922
   128    O   12  dxy    Ryd( 3d)     0.00118       2.99446
   129    O   12  dxz    Ryd( 3d)     0.00117       3.24769
   130    O   12  dyz    Ryd( 3d)     0.00068       2.83473
   131    O   12  dx2y2  Ryd( 3d)     0.00102       3.06355
   132    O   12  dz2    Ryd( 3d)     0.00100       2.92800
 
   133    N   13  S      Cor( 1S)     1.99905     -14.28561
   134    N   13  S      Val( 2S)     1.15101      -0.48322
   135    N   13  S      Ryd( 3S)     0.00168       1.34952
   136    N   13  px     Val( 2p)     1.65544      -0.29846
   137    N   13  px     Ryd( 3p)     0.00515       1.30907
   138    N   13  py     Val( 2p)     1.41765      -0.28348
   139    N   13  py     Ryd( 3p)     0.00165       1.36462
   140    N   13  pz     Val( 2p)     1.36484      -0.27404
   141    N   13  pz     Ryd( 3p)     0.00256       1.46508
   142    N   13  dxy    Ryd( 3d)     0.00054       2.71260
   143    N   13  dxz    Ryd( 3d)     0.00045       2.55894
   144    N   13  dyz    Ryd( 3d)     0.00074       2.72865
   145    N   13  dx2y2  Ryd( 3d)     0.00047       2.58693
   146    N   13  dz2    Ryd( 3d)     0.00064       2.75420
 
   147    C   14  S      Cor( 1S)     1.99905     -10.14702
   148    C   14  S      Val( 2S)     0.98534      -0.19079
   149    C   14  S      Ryd( 3S)     0.00206       1.15545
   150    C   14  px     Val( 2p)     1.13622      -0.08654
   151    C   14  px     Ryd( 3p)     0.00666       0.83568
   152    C   14  py     Val( 2p)     1.12248      -0.08489
   153    C   14  py     Ryd( 3p)     0.00486       0.75213
   154    C   14  pz     Val( 2p)     1.20930      -0.09494
   155    C   14  pz     Ryd( 3p)     0.00718       1.00963
   156    C   14  dxy    Ryd( 3d)     0.00046       2.24750
   157    C   14  dxz    Ryd( 3d)     0.00068       2.26808
   158    C   14  dyz    Ryd( 3d)     0.00072       2.20270
   159    C   14  dx2y2  Ryd( 3d)     0.00065       2.27029
   160    C   14  dz2    Ryd( 3d)     0.00056       2.22420
 
   161    H   15  S      Val( 1S)     0.72728       0.13433
   162    H   15  S      Ryd( 2S)     0.00435       0.51650
 
   163    H   16  S      Val( 1S)     0.76646       0.11353
   164    H   16  S      Ryd( 2S)     0.00328       0.54191
 
   165    C   17  S      Cor( 1S)     1.99883     -10.18966
   166    C   17  S      Val( 2S)     0.83919      -0.15209
   167    C   17  S      Ryd( 3S)     0.00165       1.22538
   168    C   17  px     Val( 2p)     1.09463      -0.11907
   169    C   17  px     Ryd( 3p)     0.00518       1.10874
   170    C   17  py     Val( 2p)     1.08125      -0.12565
   171    C   17  py     Ryd( 3p)     0.00490       1.07566
   172    C   17  pz     Val( 2p)     1.06821      -0.12429
   173    C   17  pz     Ryd( 3p)     0.00494       1.02033
   174    C   17  dxy    Ryd( 3d)     0.00087       2.35818
   175    C   17  dxz    Ryd( 3d)     0.00057       2.20725
   176    C   17  dyz    Ryd( 3d)     0.00067       2.19208
   177    C   17  dx2y2  Ryd( 3d)     0.00074       2.36243
   178    C   17  dz2    Ryd( 3d)     0.00110       2.43229
 
   179    C   18  S      Cor( 1S)     1.99922     -10.20315
   180    C   18  S      Val( 2S)     0.97768      -0.19194
   181    C   18  S      Ryd( 3S)     0.00182       1.09231
   182    C   18  px     Val( 2p)     1.13988      -0.08809
   183    C   18  px     Ryd( 3p)     0.00281       0.79860
   184    C   18  py     Val( 2p)     1.21738      -0.10014
   185    C   18  py     Ryd( 3p)     0.00625       0.90941
   186    C   18  pz     Val( 2p)     0.84502      -0.02701
   187    C   18  pz     Ryd( 3p)     0.00337       0.67841
   188    C   18  dxy    Ryd( 3d)     0.00078       2.19944
   189    C   18  dxz    Ryd( 3d)     0.00115       2.23756
   190    C   18  dyz    Ryd( 3d)     0.00061       2.12104
   191    C   18  dx2y2  Ryd( 3d)     0.00075       2.14494
   192    C   18  dz2    Ryd( 3d)     0.00174       2.28754
 
   193    H   19  S      Val( 1S)     0.77543       0.11074
   194    H   19  S      Ryd( 2S)     0.00270       0.55546
 
   195    H   20  S      Val( 1S)     0.78693       0.09605
   196    H   20  S      Ryd( 2S)     0.00215       0.50571
 
   197    C   21  S      Cor( 1S)     1.99884     -10.22519
   198    C   21  S      Val( 2S)     0.88405      -0.15784
   199    C   21  S      Ryd( 3S)     0.00467       1.18747
   200    C   21  px     Val( 2p)     0.85129      -0.04587
   201    C   21  px     Ryd( 3p)     0.00973       0.76899
   202    C   21  py     Val( 2p)     0.95314      -0.06810
   203    C   21  py     Ryd( 3p)     0.00397       0.96004
   204    C   21  pz     Val( 2p)     1.14283      -0.10228
   205    C   21  pz     Ryd( 3p)     0.00573       0.95535
   206    C   21  dxy    Ryd( 3d)     0.00199       2.32684
   207    C   21  dxz    Ryd( 3d)     0.00113       2.12887
   208    C   21  dyz    Ryd( 3d)     0.00147       2.34351
   209    C   21  dx2y2  Ryd( 3d)     0.00174       2.16988
   210    C   21  dz2    Ryd( 3d)     0.00111       2.24773
 
   211    H   22  S      Val( 1S)     0.79310       0.09489
   212    H   22  S      Ryd( 2S)     0.00299       0.48690
 
   213    C   23  S      Cor( 1S)     1.99906     -10.32152
   214    C   23  S      Val( 2S)     0.73470      -0.10797
   215    C   23  S      Ryd( 3S)     0.01266       0.76987
   216    C   23  px     Val( 2p)     0.69340       0.02116
   217    C   23  px     Ryd( 3p)     0.01422       0.79157
   218    C   23  py     Val( 2p)     0.73122      -0.08642
   219    C   23  py     Ryd( 3p)     0.00552       0.74129
   220    C   23  pz     Val( 2p)     0.88206      -0.02778
   221    C   23  pz     Ryd( 3p)     0.01620       0.71546
   222    C   23  dxy    Ryd( 3d)     0.00364       2.19635
   223    C   23  dxz    Ryd( 3d)     0.00355       2.46460
   224    C   23  dyz    Ryd( 3d)     0.00163       2.14050
   225    C   23  dx2y2  Ryd( 3d)     0.00325       2.19201
   226    C   23  dz2    Ryd( 3d)     0.00336       2.34001
 
   227    C   24  S      Cor( 1S)     1.99910     -10.16452
   228    C   24  S      Val( 2S)     0.99397      -0.20243
   229    C   24  S      Ryd( 3S)     0.00130       1.13913
   230    C   24  px     Val( 2p)     1.07105      -0.08494
   231    C   24  px     Ryd( 3p)     0.00323       0.68334
   232    C   24  py     Val( 2p)     1.15136      -0.09195
   233    C   24  py     Ryd( 3p)     0.00565       0.80140
   234    C   24  pz     Val( 2p)     1.21963      -0.10237
   235    C   24  pz     Ryd( 3p)     0.00409       0.90193
   236    C   24  dxy    Ryd( 3d)     0.00053       2.19318
   237    C   24  dxz    Ryd( 3d)     0.00050       2.08822
   238    C   24  dyz    Ryd( 3d)     0.00063       2.19478
   239    C   24  dx2y2  Ryd( 3d)     0.00075       2.29626
   240    C   24  dz2    Ryd( 3d)     0.00090       2.23302
 
   241    H   25  S      Val( 1S)     0.76936       0.10286
   242    H   25  S      Ryd( 2S)     0.00310       0.49125
 
   243    H   26  S      Val( 1S)     0.76167       0.10595
   244    H   26  S      Ryd( 2S)     0.00172       0.47281
 
   245    C   27  S      Cor( 1S)     1.99870     -10.26960
   246    C   27  S      Val( 2S)     0.79055      -0.13545
   247    C   27  S      Ryd( 3S)     0.00460       1.06880
   248    C   27  px     Val( 2p)     1.06919      -0.11905
   249    C   27  px     Ryd( 3p)     0.00454       0.93812
   250    C   27  py     Val( 2p)     0.72691      -0.03879
   251    C   27  py     Ryd( 3p)     0.00905       0.98944
   252    C   27  pz     Val( 2p)     0.88055      -0.07623
   253    C   27  pz     Ryd( 3p)     0.01193       0.97314
   254    C   27  dxy    Ryd( 3d)     0.00152       2.12951
   255    C   27  dxz    Ryd( 3d)     0.00186       2.35633
   256    C   27  dyz    Ryd( 3d)     0.00232       2.56655
   257    C   27  dx2y2  Ryd( 3d)     0.00200       2.41293
   258    C   27  dz2    Ryd( 3d)     0.00131       2.15658
 
   259    C   28  S      Cor( 1S)     1.99868     -10.23120
   260    C   28  S      Val( 2S)     0.82518      -0.14328
   261    C   28  S      Ryd( 3S)     0.00305       1.12032
   262    C   28  px     Val( 2p)     1.06718      -0.10758
   263    C   28  px     Ryd( 3p)     0.00721       1.01118
   264    C   28  py     Val( 2p)     0.78923      -0.05727
   265    C   28  py     Ryd( 3p)     0.01038       1.04156
   266    C   28  pz     Val( 2p)     1.00969      -0.09766
   267    C   28  pz     Ryd( 3p)     0.00628       1.00245
   268    C   28  dxy    Ryd( 3d)     0.00111       2.17723
   269    C   28  dxz    Ryd( 3d)     0.00124       2.37781
   270    C   28  dyz    Ryd( 3d)     0.00179       2.42308
   271    C   28  dx2y2  Ryd( 3d)     0.00199       2.45059
   272    C   28  dz2    Ryd( 3d)     0.00103       2.15041
 
   273    C   29  S      Cor( 1S)     1.99907     -10.17653
   274    C   29  S      Val( 2S)     0.89924      -0.16559
   275    C   29  S      Ryd( 3S)     0.00243       1.23674
   276    C   29  px     Val( 2p)     1.05114      -0.08877
   277    C   29  px     Ryd( 3p)     0.00403       1.01575
   278    C   29  py     Val( 2p)     1.07874      -0.09776
   279    C   29  py     Ryd( 3p)     0.00646       0.96875
   280    C   29  pz     Val( 2p)     1.19043      -0.11096
   281    C   29  pz     Ryd( 3p)     0.00744       1.07521
   282    C   29  dxy    Ryd( 3d)     0.00079       2.36383
   283    C   29  dxz    Ryd( 3d)     0.00053       2.25377
   284    C   29  dyz    Ryd( 3d)     0.00068       2.18576
   285    C   29  dx2y2  Ryd( 3d)     0.00079       2.27933
   286    C   29  dz2    Ryd( 3d)     0.00096       2.25699
 
   287    H   30  S      Val( 1S)     0.74794       0.10931
   288    H   30  S      Ryd( 2S)     0.00300       0.53167
 
   289    C   31  S      Cor( 1S)     1.99885     -10.27056
   290    C   31  S      Val( 2S)     0.86236      -0.15801
   291    C   31  S      Ryd( 3S)     0.00510       1.06101
   292    C   31  px     Val( 2p)     0.68962      -0.04630
   293    C   31  px     Ryd( 3p)     0.00768       0.81730
   294    C   31  py     Val( 2p)     1.04638      -0.09125
   295    C   31  py     Ryd( 3p)     0.00610       0.98831
   296    C   31  pz     Val( 2p)     1.05038      -0.10311
   297    C   31  pz     Ryd( 3p)     0.00846       0.88014
   298    C   31  dxy    Ryd( 3d)     0.00151       2.28532
   299    C   31  dxz    Ryd( 3d)     0.00126       2.25429
   300    C   31  dyz    Ryd( 3d)     0.00111       2.24905
   301    C   31  dx2y2  Ryd( 3d)     0.00282       2.26970
   302    C   31  dz2    Ryd( 3d)     0.00127       2.35530
 
   303    H   32  S      Val( 1S)     0.74760       0.11912
   304    H   32  S      Ryd( 2S)     0.00296       0.49155
 
   305    C   33  S      Cor( 1S)     1.99883     -10.19356
   306    C   33  S      Val( 2S)     0.88252      -0.17324
   307    C   33  S      Ryd( 3S)     0.00209       1.13391
   308    C   33  px     Val( 2p)     1.08267      -0.12093
   309    C   33  px     Ryd( 3p)     0.00521       0.99831
   310    C   33  py     Val( 2p)     1.11588      -0.13451
   311    C   33  py     Ryd( 3p)     0.00382       1.06722
   312    C   33  pz     Val( 2p)     1.09898      -0.13883
   313    C   33  pz     Ryd( 3p)     0.00395       0.93403
   314    C   33  dxy    Ryd( 3d)     0.00089       2.27392
   315    C   33  dxz    Ryd( 3d)     0.00048       2.19910
   316    C   33  dyz    Ryd( 3d)     0.00057       2.18290
   317    C   33  dx2y2  Ryd( 3d)     0.00081       2.35721
   318    C   33  dz2    Ryd( 3d)     0.00133       2.38047
 
   319    C   34  S      Cor( 1S)     1.99882     -10.23989
   320    C   34  S      Val( 2S)     0.89442      -0.19048
   321    C   34  S      Ryd( 3S)     0.00460       1.15577
   322    C   34  px     Val( 2p)     1.12252      -0.12603
   323    C   34  px     Ryd( 3p)     0.00619       0.96401
   324    C   34  py     Val( 2p)     0.90638      -0.08446
   325    C   34  py     Ryd( 3p)     0.00570       0.93947
   326    C   34  pz     Val( 2p)     0.94577      -0.08868
   327    C   34  pz     Ryd( 3p)     0.00921       0.99081
   328    C   34  dxy    Ryd( 3d)     0.00098       2.22235
   329    C   34  dxz    Ryd( 3d)     0.00155       2.34498
   330    C   34  dyz    Ryd( 3d)     0.00197       2.44195
   331    C   34  dx2y2  Ryd( 3d)     0.00113       2.29262
   332    C   34  dz2    Ryd( 3d)     0.00101       2.10830
 
   333    H   35  S      Val( 1S)     0.77136       0.07920
   334    H   35  S      Ryd( 2S)     0.00469       0.60049
 
   335    C   36  S      Cor( 1S)     1.99916     -10.16005
   336    C   36  S      Val( 2S)     0.98441      -0.19018
   337    C   36  S      Ryd( 3S)     0.00136       1.16191
   338    C   36  px     Val( 2p)     1.03309      -0.07237
   339    C   36  px     Ryd( 3p)     0.00396       0.79677
   340    C   36  py     Val( 2p)     1.16073      -0.08027
   341    C   36  py     Ryd( 3p)     0.00549       0.80235
   342    C   36  pz     Val( 2p)     1.21865      -0.09319
   343    C   36  pz     Ryd( 3p)     0.00525       0.93073
   344    C   36  dxy    Ryd( 3d)     0.00065       2.30554
   345    C   36  dxz    Ryd( 3d)     0.00051       2.10454
   346    C   36  dyz    Ryd( 3d)     0.00068       2.22809
   347    C   36  dx2y2  Ryd( 3d)     0.00074       2.20737
   348    C   36  dz2    Ryd( 3d)     0.00078       2.24682
 
   349    H   37  S      Val( 1S)     0.77036       0.11299
   350    H   37  S      Ryd( 2S)     0.00221       0.56465
 
   351    H   38  S      Val( 1S)     0.76413       0.11886
   352    H   38  S      Ryd( 2S)     0.00254       0.51679
 
   353    C   39  S      Cor( 1S)     1.99913     -10.17214
   354    C   39  S      Val( 2S)     0.98237      -0.19989
   355    C   39  S      Ryd( 3S)     0.00169       1.12200
   356    C   39  px     Val( 2p)     1.20924      -0.10371
   357    C   39  px     Ryd( 3p)     0.00676       0.90201
   358    C   39  py     Val( 2p)     1.02196      -0.07997
   359    C   39  py     Ryd( 3p)     0.00440       0.73804
   360    C   39  pz     Val( 2p)     1.18589      -0.10328
   361    C   39  pz     Ryd( 3p)     0.00402       0.81715
   362    C   39  dxy    Ryd( 3d)     0.00053       2.22780
   363    C   39  dxz    Ryd( 3d)     0.00028       2.08180
   364    C   39  dyz    Ryd( 3d)     0.00054       2.15973
   365    C   39  dx2y2  Ryd( 3d)     0.00096       2.29807
   366    C   39  dz2    Ryd( 3d)     0.00108       2.27785
 
   367    H   40  S      Val( 1S)     0.74720       0.12171
   368    H   40  S      Ryd( 2S)     0.00395       0.46522
 
   369    H   41  S      Val( 1S)     0.76873       0.09706
   370    H   41  S      Ryd( 2S)     0.00217       0.47359
 
   371    C   42  S      Cor( 1S)     1.99893     -10.16030
   372    C   42  S      Val( 2S)     0.93302      -0.16803
   373    C   42  S      Ryd( 3S)     0.00187       1.18413
   374    C   42  px     Val( 2p)     1.15080      -0.08817
   375    C   42  px     Ryd( 3p)     0.00869       0.98309
   376    C   42  py     Val( 2p)     1.11359      -0.08884
   377    C   42  py     Ryd( 3p)     0.00622       0.88295
   378    C   42  pz     Val( 2p)     1.06559      -0.08674
   379    C   42  pz     Ryd( 3p)     0.00264       0.79861
   380    C   42  dxy    Ryd( 3d)     0.00093       2.34856
   381    C   42  dxz    Ryd( 3d)     0.00043       2.11851
   382    C   42  dyz    Ryd( 3d)     0.00085       2.36241
   383    C   42  dx2y2  Ryd( 3d)     0.00055       2.16864
   384    C   42  dz2    Ryd( 3d)     0.00094       2.27526
 
   385    H   43  S      Val( 1S)     0.75062       0.12666
   386    H   43  S      Ryd( 2S)     0.00246       0.48393
 
   387    C   44  S      Cor( 1S)     1.99899     -10.18237
   388    C   44  S      Val( 2S)     0.89809      -0.17228
   389    C   44  S      Ryd( 3S)     0.00309       1.18536
   390    C   44  px     Val( 2p)     1.05463      -0.10906
   391    C   44  px     Ryd( 3p)     0.00487       0.93405
   392    C   44  py     Val( 2p)     1.05559      -0.11285
   393    C   44  py     Ryd( 3p)     0.00534       0.87428
   394    C   44  pz     Val( 2p)     1.23227      -0.13265
   395    C   44  pz     Ryd( 3p)     0.00994       1.12488
   396    C   44  dxy    Ryd( 3d)     0.00070       2.29686
   397    C   44  dxz    Ryd( 3d)     0.00047       2.16095
   398    C   44  dyz    Ryd( 3d)     0.00063       2.21467
   399    C   44  dx2y2  Ryd( 3d)     0.00075       2.34754
   400    C   44  dz2    Ryd( 3d)     0.00099       2.35551
 
   401    H   45  S      Val( 1S)     0.72639       0.11581
   402    H   45  S      Ryd( 2S)     0.00300       0.49682
 
   403    C   46  S      Cor( 1S)     1.99891     -10.22127
   404    C   46  S      Val( 2S)     0.89453      -0.15622
   405    C   46  S      Ryd( 3S)     0.00387       1.08619
   406    C   46  px     Val( 2p)     0.75548      -0.02448
   407    C   46  px     Ryd( 3p)     0.00748       0.92189
   408    C   46  py     Val( 2p)     1.07700      -0.08215
   409    C   46  py     Ryd( 3p)     0.00534       0.86183
   410    C   46  pz     Val( 2p)     1.10395      -0.08152
   411    C   46  pz     Ryd( 3p)     0.00473       0.86499
   412    C   46  dxy    Ryd( 3d)     0.00139       2.16703
   413    C   46  dxz    Ryd( 3d)     0.00177       2.20635
   414    C   46  dyz    Ryd( 3d)     0.00104       2.24893
   415    C   46  dx2y2  Ryd( 3d)     0.00188       2.39063
   416    C   46  dz2    Ryd( 3d)     0.00110       2.26060
 
   417    H   47  S      Val( 1S)     0.80378       0.09537
   418    H   47  S      Ryd( 2S)     0.00342       0.64721
 
   419    C   48  S      Cor( 1S)     1.99909     -10.23042
   420    C   48  S      Val( 2S)     0.95597      -0.19783
   421    C   48  S      Ryd( 3S)     0.00331       0.97672
   422    C   48  px     Val( 2p)     0.74676      -0.03729
   423    C   48  px     Ryd( 3p)     0.01013       0.73281
   424    C   48  py     Val( 2p)     1.09515      -0.08195
   425    C   48  py     Ryd( 3p)     0.00281       0.71874
   426    C   48  pz     Val( 2p)     1.19114      -0.10564
   427    C   48  pz     Ryd( 3p)     0.00571       0.83024
   428    C   48  dxy    Ryd( 3d)     0.00201       2.16603
   429    C   48  dxz    Ryd( 3d)     0.00129       2.06355
   430    C   48  dyz    Ryd( 3d)     0.00058       2.10026
   431    C   48  dx2y2  Ryd( 3d)     0.00182       2.29726
   432    C   48  dz2    Ryd( 3d)     0.00142       2.25881
 
   433    H   49  S      Val( 1S)     0.81971       0.08150
   434    H   49  S      Ryd( 2S)     0.00192       0.59537
 
   435    H   50  S      Val( 1S)     0.79240       0.09091
   436    H   50  S      Ryd( 2S)     0.00176       0.45109
 
   437    C   51  S      Cor( 1S)     1.99891     -10.23302
   438    C   51  S      Val( 2S)     0.88472      -0.17036
   439    C   51  S      Ryd( 3S)     0.00445       1.12229
   440    C   51  px     Val( 2p)     0.98751      -0.08302
   441    C   51  px     Ryd( 3p)     0.00546       0.89623
   442    C   51  py     Val( 2p)     0.85557      -0.05987
   443    C   51  py     Ryd( 3p)     0.00409       0.89538
   444    C   51  pz     Val( 2p)     1.09972      -0.10038
   445    C   51  pz     Ryd( 3p)     0.00773       0.98178
   446    C   51  dxy    Ryd( 3d)     0.00167       2.27687
   447    C   51  dxz    Ryd( 3d)     0.00095       2.13607
   448    C   51  dyz    Ryd( 3d)     0.00129       2.22392
   449    C   51  dx2y2  Ryd( 3d)     0.00166       2.35136
   450    C   51  dz2    Ryd( 3d)     0.00164       2.29596
 
   451    H   52  S      Val( 1S)     0.79112       0.08012
   452    H   52  S      Ryd( 2S)     0.00320       0.52349
 
   453    C   53  S      Cor( 1S)     1.99892     -10.16381
   454    C   53  S      Val( 2S)     0.91678      -0.16709
   455    C   53  S      Ryd( 3S)     0.00217       1.22487
   456    C   53  px     Val( 2p)     1.10905      -0.10832
   457    C   53  px     Ryd( 3p)     0.00532       0.99000
   458    C   53  py     Val( 2p)     1.09873      -0.09939
   459    C   53  py     Ryd( 3p)     0.00540       0.90517
   460    C   53  pz     Val( 2p)     1.15933      -0.10410
   461    C   53  pz     Ryd( 3p)     0.00558       1.00023
   462    C   53  dxy    Ryd( 3d)     0.00076       2.33776
   463    C   53  dxz    Ryd( 3d)     0.00077       2.20854
   464    C   53  dyz    Ryd( 3d)     0.00103       2.34112
   465    C   53  dx2y2  Ryd( 3d)     0.00050       2.30187
   466    C   53  dz2    Ryd( 3d)     0.00056       2.24797
 
   467    H   54  S      Val( 1S)     0.74540       0.11612
   468    H   54  S      Ryd( 2S)     0.00250       0.53027
 
   469    C   55  S      Cor( 1S)     1.99931     -10.22983
   470    C   55  S      Val( 2S)     1.07020      -0.24177
   471    C   55  S      Ryd( 3S)     0.00182       0.89552
   472    C   55  px     Val( 2p)     1.20667      -0.09539
   473    C   55  px     Ryd( 3p)     0.00316       0.73463
   474    C   55  py     Val( 2p)     1.06090      -0.07084
   475    C   55  py     Ryd( 3p)     0.00159       0.67365
   476    C   55  pz     Val( 2p)     0.86873      -0.04033
   477    C   55  pz     Ryd( 3p)     0.00338       0.61965
   478    C   55  dxy    Ryd( 3d)     0.00128       2.19861
   479    C   55  dxz    Ryd( 3d)     0.00081       1.93206
   480    C   55  dyz    Ryd( 3d)     0.00198       2.24022
   481    C   55  dx2y2  Ryd( 3d)     0.00062       1.97527
   482    C   55  dz2    Ryd( 3d)     0.00204       2.14374
 
   483    H   56  S      Val( 1S)     0.80274       0.09096
   484    H   56  S      Ryd( 2S)     0.00070       0.40855
 
   485    H   57  S      Val( 1S)     0.82159       0.07920
   486    H   57  S      Ryd( 2S)     0.00345       0.51942
 
   487    H   58  S      Val( 1S)     0.83047       0.06472
   488    H   58  S      Ryd( 2S)     0.00218       0.45309
 
   489    C   59  S      Cor( 1S)     1.99929     -10.24484
   490    C   59  S      Val( 2S)     1.07585      -0.25979
   491    C   59  S      Ryd( 3S)     0.00146       0.90642
   492    C   59  px     Val( 2p)     1.16201      -0.10240
   493    C   59  px     Ryd( 3p)     0.00135       0.67585
   494    C   59  py     Val( 2p)     0.77924      -0.04433
   495    C   59  py     Ryd( 3p)     0.00322       0.64983
   496    C   59  pz     Val( 2p)     1.19066      -0.10611
   497    C   59  pz     Ryd( 3p)     0.00290       0.70107
   498    C   59  dxy    Ryd( 3d)     0.00142       1.96352
   499    C   59  dxz    Ryd( 3d)     0.00059       2.03298
   500    C   59  dyz    Ryd( 3d)     0.00160       2.15535
   501    C   59  dx2y2  Ryd( 3d)     0.00184       2.21450
   502    C   59  dz2    Ryd( 3d)     0.00092       2.07592
 
   503    H   60  S      Val( 1S)     0.79510       0.08285
   504    H   60  S      Ryd( 2S)     0.00068       0.40581
 
   505    H   61  S      Val( 1S)     0.81432       0.07031
   506    H   61  S      Ryd( 2S)     0.00281       0.47730
 
   507    H   62  S      Val( 1S)     0.81801       0.06584
   508    H   62  S      Ryd( 2S)     0.00191       0.49781
 
   509    C   63  S      Cor( 1S)     1.99932     -10.23036
   510    C   63  S      Val( 2S)     1.06817      -0.24099
   511    C   63  S      Ryd( 3S)     0.00180       0.88564
   512    C   63  px     Val( 2p)     1.14559      -0.08786
   513    C   63  px     Ryd( 3p)     0.00254       0.75537
   514    C   63  py     Val( 2p)     0.90852      -0.04357
   515    C   63  py     Ryd( 3p)     0.00357       0.59446
   516    C   63  pz     Val( 2p)     1.08362      -0.07498
   517    C   63  pz     Ryd( 3p)     0.00141       0.64248
   518    C   63  dxy    Ryd( 3d)     0.00108       2.00190
   519    C   63  dxz    Ryd( 3d)     0.00089       2.04965
   520    C   63  dyz    Ryd( 3d)     0.00186       2.19176
   521    C   63  dx2y2  Ryd( 3d)     0.00169       2.21266
   522    C   63  dz2    Ryd( 3d)     0.00128       2.01313
 
   523    H   64  S      Val( 1S)     0.80263       0.09148
   524    H   64  S      Ryd( 2S)     0.00073       0.40650
 
   525    H   65  S      Val( 1S)     0.83110       0.06806
   526    H   65  S      Ryd( 2S)     0.00219       0.47671
 
   527    H   66  S      Val( 1S)     0.82919       0.06807
   528    H   66  S      Ryd( 2S)     0.00220       0.45571
 
   529    C   67  S      Cor( 1S)     1.99932     -10.23912
   530    C   67  S      Val( 2S)     1.07062      -0.24999
   531    C   67  S      Ryd( 3S)     0.00172       0.90116
   532    C   67  px     Val( 2p)     1.19699      -0.10132
   533    C   67  px     Ryd( 3p)     0.00143       0.70529
   534    C   67  py     Val( 2p)     0.84553      -0.04535
   535    C   67  py     Ryd( 3p)     0.00289       0.67985
   536    C   67  pz     Val( 2p)     1.09180      -0.08407
   537    C   67  pz     Ryd( 3p)     0.00307       0.64088
   538    C   67  dxy    Ryd( 3d)     0.00163       2.05938
   539    C   67  dxz    Ryd( 3d)     0.00093       2.08975
   540    C   67  dyz    Ryd( 3d)     0.00174       2.16168
   541    C   67  dx2y2  Ryd( 3d)     0.00138       2.09546
   542    C   67  dz2    Ryd( 3d)     0.00107       2.06087
 
   543    H   68  S      Val( 1S)     0.82609       0.06176
   544    H   68  S      Ryd( 2S)     0.00197       0.47090
 
   545    H   69  S      Val( 1S)     0.82362       0.06767
   546    H   69  S      Ryd( 2S)     0.00193       0.46424
 
   547    H   70  S      Val( 1S)     0.79856       0.08664
   548    H   70  S      Ryd( 2S)     0.00069       0.40703
 
   549    C   71  S      Cor( 1S)     1.99928     -10.15551
   550    C   71  S      Val( 2S)     1.08741      -0.23297
   551    C   71  S      Ryd( 3S)     0.00044       0.96263
   552    C   71  px     Val( 2p)     1.15966      -0.07228
   553    C   71  px     Ryd( 3p)     0.00130       0.64922
   554    C   71  py     Val( 2p)     1.20939      -0.07921
   555    C   71  py     Ryd( 3p)     0.00160       0.68819
   556    C   71  pz     Val( 2p)     1.16220      -0.07508
   557    C   71  pz     Ryd( 3p)     0.00182       0.69409
   558    C   71  dxy    Ryd( 3d)     0.00074       2.16689
   559    C   71  dxz    Ryd( 3d)     0.00055       2.19057
   560    C   71  dyz    Ryd( 3d)     0.00023       2.00844
   561    C   71  dx2y2  Ryd( 3d)     0.00056       2.09063
   562    C   71  dz2    Ryd( 3d)     0.00077       2.17897
 
   563    H   72  S      Val( 1S)     0.78194       0.11134
   564    H   72  S      Ryd( 2S)     0.00200       0.49380
 
   565    H   73  S      Val( 1S)     0.78793       0.09934
   566    H   73  S      Ryd( 2S)     0.00128       0.44558
 
   567    H   74  S      Val( 1S)     0.78275       0.11271
   568    H   74  S      Ryd( 2S)     0.00241       0.50073

 WARNING:  1 low occupancy (<1.9990e) core orbital  found on  C   17
           1 low occupancy (<1.9990e) core orbital  found on  C   21
           1 low occupancy (<1.9990e) core orbital  found on  C   27
           1 low occupancy (<1.9990e) core orbital  found on  C   28
           1 low occupancy (<1.9990e) core orbital  found on  C   31
           1 low occupancy (<1.9990e) core orbital  found on  C   33
           1 low occupancy (<1.9990e) core orbital  found on  C   34
           1 low occupancy (<1.9990e) core orbital  found on  C   42
           1 low occupancy (<1.9990e) core orbital  found on  C   44
           1 low occupancy (<1.9990e) core orbital  found on  C   46
           1 low occupancy (<1.9990e) core orbital  found on  C   51
           1 low occupancy (<1.9990e) core orbital  found on  C   53


 Summary of Natural Population Analysis:                  
                                                          
                                       Natural Population 
                Natural  -----------------------------------------------
    Atom  No    Charge         Core      Valence    Rydberg      Total
 -----------------------------------------------------------------------
      O    1   -0.77711      1.99973     6.76581    0.01157     8.77711
      H    2    0.48458      0.00000     0.51185    0.00358     0.51542
      O    3   -0.77285      1.99978     6.76225    0.01082     8.77285
      H    4    0.47793      0.00000     0.51939    0.00268     0.52207
      O    5   -0.60516      1.99960     6.59336    0.01220     8.60516
      O    6   -0.62757      1.99968     6.61685    0.01104     8.62757
      O    7   -0.79322      1.99976     6.78142    0.01205     8.79322
      H    8    0.48624      0.00000     0.51025    0.00351     0.51376
      O    9   -0.63683      1.99969     6.62677    0.01036     8.63683
      O   10   -0.62010      1.99968     6.60947    0.01095     8.62010
      O   11   -0.61281      1.99967     6.60237    0.01077     8.61281
      O   12   -0.65788      1.99969     6.64794    0.01026     8.65788
      N   13   -0.60188      1.99905     5.58894    0.01389     7.60188
      C   14   -0.47622      1.99905     4.45334    0.02383     6.47622
      H   15    0.26837      0.00000     0.72728    0.00435     0.73163
      H   16    0.23026      0.00000     0.76646    0.00328     0.76974
      C   17   -0.10270      1.99883     4.08327    0.02061     6.10270
      C   18   -0.19846      1.99922     4.17996    0.01928     6.19846
      H   19    0.22187      0.00000     0.77543    0.00270     0.77813
      H   20    0.21091      0.00000     0.78693    0.00215     0.78909
      C   21    0.13830      1.99884     3.83131    0.03155     5.86170
      H   22    0.20391      0.00000     0.79310    0.00299     0.79609
      C   23    0.89551      1.99906     3.04138    0.06404     5.10449
      C   24   -0.45268      1.99910     4.43600    0.01757     6.45268
      H   25    0.22754      0.00000     0.76936    0.00310     0.77246
      H   26    0.23662      0.00000     0.76167    0.00172     0.76338
      C   27    0.49499      1.99870     3.46720    0.03911     5.50501
      C   28    0.27597      1.99868     3.69127    0.03407     5.72403
      C   29   -0.24276      1.99907     4.21956    0.02413     6.24276
      H   30    0.24906      0.00000     0.74794    0.00300     0.75094
      C   31    0.31710      1.99885     3.64875    0.03530     5.68290
      H   32    0.24945      0.00000     0.74760    0.00296     0.75055
      C   33   -0.19804      1.99883     4.18006    0.01915     6.19804
      C   34    0.09975      1.99882     3.86909    0.03234     5.90025
      H   35    0.22395      0.00000     0.77136    0.00469     0.77605
      C   36   -0.41545      1.99916     4.39688    0.01941     6.41545
      H   37    0.22743      0.00000     0.77036    0.00221     0.77257
      H   38    0.23334      0.00000     0.76413    0.00254     0.76666
      C   39   -0.41885      1.99913     4.39946    0.02026     6.41885
      H   40    0.24885      0.00000     0.74720    0.00395     0.75115
      H   41    0.22911      0.00000     0.76873    0.00217     0.77089
      C   42   -0.28505      1.99893     4.26300    0.02312     6.28505
      H   43    0.24692      0.00000     0.75062    0.00246     0.75308
      C   44   -0.26634      1.99899     4.24058    0.02678     6.26634
      H   45    0.27060      0.00000     0.72639    0.00300     0.72940
      C   46    0.14151      1.99891     3.83097    0.02861     5.85849
      H   47    0.19280      0.00000     0.80378    0.00342     0.80720
      C   48   -0.01719      1.99909     3.98903    0.02907     6.01719
      H   49    0.17838      0.00000     0.81971    0.00192     0.82162
      H   50    0.20584      0.00000     0.79240    0.00176     0.79416
      C   51    0.14464      1.99891     3.82752    0.02894     5.85536
      H   52    0.20567      0.00000     0.79112    0.00320     0.79433
      C   53   -0.30490      1.99892     4.28390    0.02208     6.30490
      H   54    0.25209      0.00000     0.74540    0.00250     0.74791
      C   55   -0.22248      1.99931     4.20650    0.01668     6.22248
      H   56    0.19656      0.00000     0.80274    0.00070     0.80344
      H   57    0.17496      0.00000     0.82159    0.00345     0.82504
      H   58    0.16736      0.00000     0.83047    0.00218     0.83264
      C   59   -0.22235      1.99929     4.20777    0.01529     6.22235
      H   60    0.20422      0.00000     0.79510    0.00068     0.79578
      H   61    0.18287      0.00000     0.81432    0.00281     0.81713
      H   62    0.18007      0.00000     0.81801    0.00191     0.81993
      C   63   -0.22136      1.99932     4.20590    0.01614     6.22136
      H   64    0.19664      0.00000     0.80263    0.00073     0.80336
      H   65    0.16671      0.00000     0.83110    0.00219     0.83329
      H   66    0.16861      0.00000     0.82919    0.00220     0.83139
      C   67   -0.22012      1.99932     4.20494    0.01586     6.22012
      H   68    0.17194      0.00000     0.82609    0.00197     0.82806
      H   69    0.17445      0.00000     0.82362    0.00193     0.82555
      H   70    0.20075      0.00000     0.79856    0.00069     0.79925
      C   71   -0.62596      1.99928     4.61865    0.00803     6.62596
      H   72    0.21606      0.00000     0.78194    0.00200     0.78394
      H   73    0.21079      0.00000     0.78793    0.00128     0.78921
      H   74    0.21484      0.00000     0.78275    0.00241     0.78516
 =======================================================================
   * Total *   -0.00000     69.97195   197.18593    0.84211   268.00000

                                 Natural Population      
 --------------------------------------------------------
   Core                      69.97195 ( 99.9599% of  70)
   Valence                  197.18593 ( 99.5889% of 198)
   Natural Minimal Basis    267.15789 ( 99.6858% of 268)
   Natural Rydberg Basis      0.84211 (  0.3142% of 268)
 --------------------------------------------------------

    Atom  No          Natural Electron Configuration
 ----------------------------------------------------------------------------
      O    1      [core]2S( 1.64)2p( 5.12)3p( 0.01)
      H    2            1S( 0.51)
      O    3      [core]2S( 1.66)2p( 5.10)3p( 0.01)
      H    4            1S( 0.52)
      O    5      [core]2S( 1.59)2p( 5.00)3p( 0.01)
      O    6      [core]2S( 1.58)2p( 5.04)3p( 0.01)
      O    7      [core]2S( 1.65)2p( 5.13)3p( 0.01)
      H    8            1S( 0.51)
      O    9      [core]2S( 1.58)2p( 5.04)3p( 0.01)
      O   10      [core]2S( 1.59)2p( 5.02)3p( 0.01)
      O   11      [core]2S( 1.57)2p( 5.03)3p( 0.01)
      O   12      [core]2S( 1.68)2p( 4.97)3d( 0.01)
      N   13      [core]2S( 1.15)2p( 4.44)3p( 0.01)
      C   14      [core]2S( 0.99)2p( 3.47)3p( 0.02)
      H   15            1S( 0.73)
      H   16            1S( 0.77)
      C   17      [core]2S( 0.84)2p( 3.24)3p( 0.02)
      C   18      [core]2S( 0.98)2p( 3.20)3p( 0.01)3d( 0.01)
      H   19            1S( 0.78)
      H   20            1S( 0.79)
      C   21      [core]2S( 0.88)2p( 2.95)3p( 0.02)3d( 0.01)
      H   22            1S( 0.79)
      C   23      [core]2S( 0.73)2p( 2.31)3S( 0.01)3p( 0.04)3d( 0.02)
      C   24      [core]2S( 0.99)2p( 3.44)3p( 0.01)
      H   25            1S( 0.77)
      H   26            1S( 0.76)
      C   27      [core]2S( 0.79)2p( 2.68)3p( 0.03)3d( 0.01)
      C   28      [core]2S( 0.83)2p( 2.87)3p( 0.02)3d( 0.01)
      C   29      [core]2S( 0.90)2p( 3.32)3p( 0.02)
      H   30            1S( 0.75)
      C   31      [core]2S( 0.86)2p( 2.79)3S( 0.01)3p( 0.02)3d( 0.01)
      H   32            1S( 0.75)
      C   33      [core]2S( 0.88)2p( 3.30)3p( 0.01)
      C   34      [core]2S( 0.89)2p( 2.97)3p( 0.02)3d( 0.01)
      H   35            1S( 0.77)
      C   36      [core]2S( 0.98)2p( 3.41)3p( 0.01)
      H   37            1S( 0.77)
      H   38            1S( 0.76)
      C   39      [core]2S( 0.98)2p( 3.42)3p( 0.02)
      H   40            1S( 0.75)
      H   41            1S( 0.77)
      C   42      [core]2S( 0.93)2p( 3.33)3p( 0.02)
      H   43            1S( 0.75)
      C   44      [core]2S( 0.90)2p( 3.34)3p( 0.02)
      H   45            1S( 0.73)
      C   46      [core]2S( 0.89)2p( 2.94)3p( 0.02)3d( 0.01)
      H   47            1S( 0.80)
      C   48      [core]2S( 0.96)2p( 3.03)3p( 0.02)3d( 0.01)
      H   49            1S( 0.82)
      H   50            1S( 0.79)
      C   51      [core]2S( 0.88)2p( 2.94)3p( 0.02)3d( 0.01)
      H   52            1S( 0.79)
      C   53      [core]2S( 0.92)2p( 3.37)3p( 0.02)
      H   54            1S( 0.75)
      C   55      [core]2S( 1.07)2p( 3.14)3p( 0.01)3d( 0.01)
      H   56            1S( 0.80)
      H   57            1S( 0.82)
      H   58            1S( 0.83)
      C   59      [core]2S( 1.08)2p( 3.13)3p( 0.01)3d( 0.01)
      H   60            1S( 0.80)
      H   61            1S( 0.81)
      H   62            1S( 0.82)
      C   63      [core]2S( 1.07)2p( 3.14)3p( 0.01)3d( 0.01)
      H   64            1S( 0.80)
      H   65            1S( 0.83)
      H   66            1S( 0.83)
      C   67      [core]2S( 1.07)2p( 3.13)3p( 0.01)3d( 0.01)
      H   68            1S( 0.83)
      H   69            1S( 0.82)
      H   70            1S( 0.80)
      C   71      [core]2S( 1.09)2p( 3.53)
      H   72            1S( 0.78)
      H   73            1S( 0.79)
      H   74            1S( 0.78)


 NATURAL BOND ORBITAL ANALYSIS:

                       Occupancies       Lewis Structure    Low   High
           Occ.    -------------------  -----------------   occ   occ
  Cycle   Thresh.   Lewis   Non-Lewis     CR  BD  3C  LP    (L)   (NL)   Dev
 =============================================================================
   1(1)    1.90   264.72354   3.27646     35  81   0  18     4      3    0.15
   2(2)    1.90   263.84908   4.15092     35  82   0  17     3      3    1.07
   3(3)    1.90   264.61596   3.38404     35  80   0  19     3      2    0.68
   4(4)    1.90   264.72354   3.27646     35  81   0  18     4      3    0.15
   5(1)    1.80   264.96678   3.03322     35  80   0  19     1      2    0.15
   6(2)    1.80   264.43781   3.56219     35  81   0  18     1      2    0.68
   7(3)    1.80   264.96678   3.03322     35  80   0  19     1      2    0.15
   8(1)    1.70   264.96820   3.03180     35  80   0  19     0      2    0.15
   9(2)    1.70   264.96820   3.03180     35  80   0  19     0      2    0.15
  10(1)    1.60   264.96820   3.03180     35  80   0  19     0      2    0.15
  11(2)    1.60   264.96820   3.03180     35  80   0  19     0      2    0.15
  12(1)    1.50   264.00262   3.99738     35  78   0  21     0      4    0.72
  13(2)    1.50   264.00262   3.99738     35  78   0  21     0      4    0.72
  14(1)    1.70   264.96820   3.03180     35  80   0  19     0      2    0.15
 -----------------------------------------------------------------------------

 Structure accepted: RESONANCE keyword permits strongly delocalized structure

 WARNING:  1 low occupancy (<1.9990e) core orbital  found on  C   17
           1 low occupancy (<1.9990e) core orbital  found on  C   21
           1 low occupancy (<1.9990e) core orbital  found on  C   27
           1 low occupancy (<1.9990e) core orbital  found on  C   28
           1 low occupancy (<1.9990e) core orbital  found on  C   31
           1 low occupancy (<1.9990e) core orbital  found on  C   33
           1 low occupancy (<1.9990e) core orbital  found on  C   34
           1 low occupancy (<1.9990e) core orbital  found on  C   42
           1 low occupancy (<1.9990e) core orbital  found on  C   44
           1 low occupancy (<1.9990e) core orbital  found on  C   46
           1 low occupancy (<1.9990e) core orbital  found on  C   51
           1 low occupancy (<1.9990e) core orbital  found on  C   53

 --------------------------------------------------------
   Core                     69.97199 ( 99.960% of  70)
   Valence Lewis           194.99621 ( 98.483% of 198)
  ==================       ============================
   Total Lewis             264.96820 ( 98.869% of 268)
  -----------------------------------------------------
   Valence non-Lewis         2.40665 (  0.898% of 268)
   Rydberg non-Lewis         0.62515 (  0.233% of 268)
  ==================       ============================
   Total non-Lewis           3.03180 (  1.131% of 268)
 --------------------------------------------------------


       (Occupancy)   Bond orbital/ Coefficients/ Hybrids
 ---------------------------------------------------------------------------------
     1. (1.98532) BD ( 1) O   1 - H   2  
                ( 75.24%)   0.8674* O   1 s( 22.02%)p 3.54( 77.88%)d 0.00(  0.10%)
                                           -0.0002 -0.4691 -0.0116  0.5651  0.0129
                                            0.5921  0.0335  0.3279 -0.0106 -0.0156
                                           -0.0212 -0.0154 -0.0072 -0.0013
                ( 24.76%)   0.4976* H   2 s(100.00%)
                                           -0.9999  0.0149
     2. (1.99010) BD ( 1) O   1 - C  27  
                ( 67.78%)   0.8233* O   1 s( 35.69%)p 1.80( 64.24%)d 0.00(  0.07%)
                                           -0.0001  0.5974 -0.0038  0.0714  0.0053
                                            0.6562  0.0022 -0.4545  0.0061 -0.0004
                                            0.0047 -0.0223 -0.0121  0.0063
                ( 32.22%)   0.5677* C  27 s( 19.74%)p 4.05( 79.98%)d 0.01(  0.28%)
                                           -0.0002  0.4434  0.0281 -0.0484  0.0141
                                           -0.7146 -0.0157  0.5341  0.0321  0.0039
                                           -0.0043 -0.0433 -0.0298  0.0013
     3. (1.98886) BD ( 1) O   3 - H   4  
                ( 74.88%)   0.8653* O   3 s( 22.23%)p 3.49( 77.67%)d 0.00(  0.10%)
                                            0.0001  0.4714  0.0117  0.1714  0.0284
                                            0.1736  0.0067  0.8460  0.0244 -0.0013
                                           -0.0068  0.0095 -0.0010  0.0296
                ( 25.12%)   0.5012* H   4 s(100.00%)
                                            0.9999 -0.0128
     4. (1.99585) BD ( 1) O   3 - C  48  
                ( 67.04%)   0.8188* O   3 s( 33.42%)p 1.99( 66.51%)d 0.00(  0.07%)
                                            0.0000 -0.5781 -0.0010  0.7960  0.0014
                                            0.1120  0.0063  0.1370  0.0116 -0.0037
                                            0.0040 -0.0007 -0.0241  0.0109
                ( 32.96%)   0.5741* C  48 s( 21.43%)p 3.65( 78.29%)d 0.01(  0.27%)
                                           -0.0000 -0.4611 -0.0412 -0.8628 -0.0521
                                           -0.1118  0.0149 -0.1515  0.0101 -0.0121
                                           -0.0161 -0.0026 -0.0424  0.0230
     5. (1.99335) BD ( 1) O   5 - C  23  
                ( 69.71%)   0.8349* O   5 s( 37.88%)p 1.64( 62.05%)d 0.00(  0.07%)
                                            0.0000  0.6154  0.0099  0.5867  0.0109
                                           -0.3482 -0.0030 -0.3936  0.0036 -0.0118
                                           -0.0180  0.0132  0.0038  0.0026
                ( 30.29%)   0.5504* C  23 s( 27.40%)p 2.64( 72.28%)d 0.01(  0.32%)
                                           -0.0002  0.5228 -0.0261 -0.6326 -0.0091
                                            0.3427  0.0173  0.4492  0.0536 -0.0308
                                           -0.0369  0.0189  0.0209 -0.0120
     6. (1.98372) BD ( 1) O   5 - C  31  
                ( 71.64%)   0.8464* O   5 s( 32.11%)p 2.11( 67.84%)d 0.00(  0.05%)
                                           -0.0002 -0.5667  0.0039  0.7567 -0.0032
                                           -0.0817 -0.0022  0.3146 -0.0135 -0.0003
                                           -0.0180 -0.0021 -0.0111 -0.0029
                ( 28.36%)   0.5325* C  31 s( 16.74%)p 4.96( 82.97%)d 0.02(  0.30%)
                                            0.0002 -0.4089 -0.0137 -0.8463 -0.0206
                                            0.1787 -0.0171 -0.2809 -0.0443  0.0147
                                           -0.0252  0.0041 -0.0413  0.0198
     7. (1.98862) BD ( 1) O   6 - C  51  
                ( 68.29%)   0.8264* O   6 s( 33.30%)p 2.00( 66.63%)d 0.00(  0.07%)
                                            0.0000  0.5771 -0.0005  0.3834  0.0031
                                           -0.6070 -0.0049 -0.3883  0.0007 -0.0131
                                           -0.0155  0.0155 -0.0026  0.0042
                ( 31.71%)   0.5631* C  51 s( 19.58%)p 4.09( 80.14%)d 0.01(  0.29%)
                                           -0.0000  0.4412  0.0331 -0.4180 -0.0173
                                            0.6756  0.0175  0.4110  0.0266 -0.0333
                                           -0.0199  0.0317 -0.0161 -0.0095
     8. (1.99189) BD ( 1) O   6 - C  67  
                ( 68.75%)   0.8292* O   6 s( 30.11%)p 2.32( 69.82%)d 0.00(  0.07%)
                                            0.0001  0.5487  0.0098 -0.0490 -0.0109
                                            0.7381  0.0162 -0.3879  0.0111  0.0028
                                           -0.0031 -0.0224 -0.0122  0.0047
                ( 31.25%)   0.5590* C  67 s( 22.18%)p 3.49( 77.51%)d 0.01(  0.30%)
                                            0.0002  0.4703  0.0250  0.0632 -0.0133
                                           -0.7710 -0.0274  0.4161  0.0511 -0.0061
                                            0.0027 -0.0398 -0.0365 -0.0088
     9. (1.98841) BD ( 1) O   7 - H   8  
                ( 75.52%)   0.8690* O   7 s( 22.93%)p 3.36( 76.97%)d 0.00(  0.10%)
                                            0.0002  0.4788  0.0108  0.6480  0.0087
                                           -0.2479 -0.0300 -0.5356 -0.0216 -0.0012
                                           -0.0236 -0.0006  0.0202 -0.0031
                ( 24.48%)   0.4948* H   8 s(100.00%)
                                            0.9999 -0.0137
    10. (1.98754) BD ( 1) O   7 - C  28  
                ( 68.13%)   0.8254* O   7 s( 34.59%)p 1.89( 65.34%)d 0.00(  0.07%)
                                           -0.0001  0.5881 -0.0039  0.1054 -0.0066
                                            0.7388 -0.0006  0.3106  0.0013  0.0147
                                            0.0021  0.0118 -0.0144 -0.0104
                ( 31.87%)   0.5646* C  28 s( 17.78%)p 4.61( 81.94%)d 0.02(  0.28%)
                                           -0.0002  0.4211  0.0226 -0.1224 -0.0264
                                           -0.8167 -0.0290 -0.3683 -0.0172  0.0103
                                            0.0056  0.0321 -0.0378 -0.0147
    11. (1.98889) BD ( 1) O   9 - C  34  
                ( 68.49%)   0.8276* O   9 s( 33.44%)p 1.99( 66.49%)d 0.00(  0.06%)
                                            0.0000  0.5783 -0.0010  0.0865 -0.0008
                                            0.5704  0.0053  0.5762  0.0006  0.0028
                                            0.0071  0.0189 -0.0056  0.0139
                ( 31.51%)   0.5614* C  34 s( 19.52%)p 4.11( 80.21%)d 0.01(  0.27%)
                                           -0.0001  0.4400  0.0401 -0.1144  0.0015
                                           -0.6391 -0.0156 -0.6153 -0.0422  0.0067
                                            0.0073  0.0447 -0.0223  0.0098
    12. (1.99253) BD ( 1) O   9 - C  59  
                ( 69.42%)   0.8332* O   9 s( 30.02%)p 2.33( 69.91%)d 0.00(  0.06%)
                                           -0.0001 -0.5479 -0.0088 -0.2378 -0.0003
                                            0.7793  0.0139 -0.1866  0.0153  0.0112
                                           -0.0073  0.0171  0.0123  0.0042
                ( 30.58%)   0.5530* C  59 s( 21.27%)p 3.69( 78.43%)d 0.01(  0.31%)
                                           -0.0001 -0.4606 -0.0236  0.2594  0.0192
                                           -0.8249 -0.0343  0.1824  0.0421  0.0265
                                           -0.0061  0.0186  0.0374  0.0241
    13. (1.98759) BD ( 1) O  10 - C  46  
                ( 68.38%)   0.8269* O  10 s( 32.68%)p 2.06( 67.25%)d 0.00(  0.07%)
                                            0.0000  0.5717 -0.0004  0.7934  0.0040
                                            0.0393 -0.0049 -0.2035 -0.0029  0.0126
                                           -0.0061 -0.0006  0.0179 -0.0130
                ( 31.62%)   0.5624* C  46 s( 19.84%)p 4.03( 79.88%)d 0.01(  0.29%)
                                            0.0000  0.4440  0.0350 -0.8686 -0.0295
                                           -0.0221 -0.0230  0.2058  0.0055  0.0036
                                           -0.0216 -0.0001  0.0437 -0.0217
    14. (1.99266) BD ( 1) O  10 - C  63  
                ( 68.20%)   0.8258* O  10 s( 29.69%)p 2.37( 70.24%)d 0.00(  0.07%)
                                            0.0001  0.5448  0.0093 -0.3232 -0.0214
                                            0.6635 -0.0018  0.3966  0.0062 -0.0046
                                           -0.0025  0.0184 -0.0180 -0.0059
                ( 31.80%)   0.5640* C  63 s( 22.53%)p 3.43( 77.17%)d 0.01(  0.30%)
                                            0.0002  0.4740  0.0256  0.3302 -0.0156
                                           -0.6918 -0.0546 -0.4248 -0.0202 -0.0277
                                           -0.0174  0.0364 -0.0226 -0.0083
    15. (1.99068) BD ( 1) O  11 - C  21  
                ( 68.00%)   0.8246* O  11 s( 34.20%)p 1.92( 65.73%)d 0.00(  0.07%)
                                            0.0000  0.5848 -0.0002  0.6141  0.0002
                                            0.5045  0.0063  0.1596  0.0042  0.0203
                                           -0.0015  0.0005  0.0113 -0.0124
                ( 32.00%)   0.5656* C  21 s( 21.01%)p 3.75( 78.71%)d 0.01(  0.28%)
                                            0.0000  0.4559  0.0476 -0.6583 -0.0427
                                           -0.5720 -0.0031 -0.1574  0.0002  0.0445
                                            0.0123  0.0095  0.0066 -0.0234
    16. (1.99192) BD ( 1) O  11 - C  55  
                ( 68.55%)   0.8280* O  11 s( 29.41%)p 2.40( 70.52%)d 0.00(  0.07%)
                                           -0.0001 -0.5422 -0.0069 -0.0528  0.0170
                                            0.4733  0.0148  0.6913  0.0035  0.0059
                                            0.0130 -0.0165  0.0012 -0.0154
                ( 31.45%)   0.5608* C  55 s( 22.10%)p 3.51( 77.59%)d 0.01(  0.30%)
                                           -0.0001 -0.4695 -0.0246  0.0591  0.0388
                                           -0.4865 -0.0113 -0.7295 -0.0451  0.0032
                                            0.0058 -0.0441  0.0141 -0.0290
    17. (1.99418) BD ( 1) O  12 - C  23  
                ( 67.63%)   0.8223* O  12 s( 40.95%)p 1.44( 58.96%)d 0.00(  0.09%)
                                            0.0000 -0.6397 -0.0170  0.6989  0.0189
                                            0.1335 -0.0034  0.2880  0.0071  0.0008
                                           -0.0207 -0.0002 -0.0203  0.0059
                ( 32.37%)   0.5690* C  23 s( 27.90%)p 2.58( 71.84%)d 0.01(  0.27%)
                                            0.0002 -0.5249  0.0583 -0.5034 -0.0372
                                            0.4932 -0.0061 -0.4668 -0.0480  0.0307
                                           -0.0335  0.0219 -0.0110  0.0018
    18. (1.99122) BD ( 2) O  12 - C  23  
                ( 70.42%)   0.8392* O  12 s(  5.15%)p18.40( 94.72%)d 0.03(  0.13%)
                                           -0.0000  0.2268  0.0065  0.1427 -0.0032
                                            0.9238  0.0097 -0.2706 -0.0044 -0.0261
                                            0.0045 -0.0211 -0.0132  0.0038
                ( 29.58%)   0.5438* C  23 s(  3.42%)p28.15( 96.13%)d 0.13(  0.46%)
                                           -0.0001  0.1831 -0.0252  0.5802 -0.0023
                                            0.7892 -0.0338 -0.0010  0.0249  0.0374
                                            0.0157  0.0293  0.0443 -0.0100
    19. (1.97989) BD ( 1) N  13 - C  18  
                ( 63.95%)   0.7997* N  13 s( 32.04%)p 2.12( 67.93%)d 0.00(  0.03%)
                                            0.0001  0.5661  0.0016 -0.2291  0.0087
                                           -0.0311 -0.0021  0.7910 -0.0025  0.0030
                                           -0.0034 -0.0012 -0.0020  0.0157
                ( 36.05%)   0.6004* C  18 s( 22.82%)p 3.38( 77.04%)d 0.01(  0.14%)
                                            0.0001  0.4776  0.0090  0.2417 -0.0099
                                            0.0064  0.0067 -0.8431 -0.0310  0.0007
                                           -0.0160 -0.0011  0.0018  0.0338
    20. (1.97342) BD ( 1) N  13 - C  27  
                ( 62.67%)   0.7916* N  13 s( 33.14%)p 2.02( 66.82%)d 0.00(  0.03%)
                                           -0.0001 -0.5757  0.0044  0.1161 -0.0045
                                            0.6574 -0.0036  0.4716  0.0104 -0.0021
                                            0.0026 -0.0143  0.0114 -0.0011
                ( 37.33%)   0.6110* C  27 s( 23.30%)p 3.29( 76.56%)d 0.01(  0.14%)
                                            0.0002 -0.4824 -0.0156 -0.0978  0.0068
                                           -0.6891 -0.0049 -0.5296 -0.0267 -0.0071
                                           -0.0058 -0.0305  0.0195 -0.0015
    21. (1.97807) BD ( 1) N  13 - C  31  
                ( 62.33%)   0.7895* N  13 s( 33.64%)p 1.97( 66.32%)d 0.00(  0.04%)
                                            0.0001  0.5799  0.0073  0.4911 -0.0032
                                            0.5998 -0.0143 -0.2492 -0.0078  0.0168
                                           -0.0078 -0.0039  0.0001 -0.0052
                ( 37.67%)   0.6138* C  31 s( 26.17%)p 2.82( 73.70%)d 0.01(  0.14%)
                                           -0.0000  0.5110  0.0227 -0.4759 -0.0312
                                           -0.6596 -0.0142  0.2715  0.0232  0.0279
                                           -0.0108 -0.0132 -0.0104 -0.0135
    22. (1.96476) BD ( 1) C  14 - H  15  
                ( 63.46%)   0.7966* C  14 s( 21.21%)p 3.71( 78.74%)d 0.00(  0.05%)
                                            0.0002 -0.4605  0.0036  0.6613 -0.0013
                                            0.4359  0.0127  0.3992 -0.0245 -0.0125
                                           -0.0151 -0.0087 -0.0064  0.0017
                ( 36.54%)   0.6045* H  15 s(100.00%)
                                           -1.0000  0.0052
    23. (1.97812) BD ( 1) C  14 - H  16  
                ( 61.72%)   0.7856* C  14 s( 23.01%)p 3.34( 76.94%)d 0.00(  0.05%)
                                            0.0002 -0.4797 -0.0021 -0.1036  0.0246
                                            0.3719  0.0080 -0.7871  0.0104  0.0012
                                           -0.0050  0.0152  0.0031 -0.0159
                ( 38.28%)   0.6187* H  16 s(100.00%)
                                           -1.0000  0.0031
    24. (1.96538) BD ( 1) C  14 - C  28  
                ( 48.81%)   0.6987* C  14 s( 27.73%)p 2.60( 72.23%)d 0.00(  0.04%)
                                            0.0004  0.5266 -0.0007  0.7079 -0.0004
                                           -0.0962 -0.0267 -0.4596  0.0015 -0.0024
                                           -0.0157  0.0018  0.0113 -0.0001
                ( 51.19%)   0.7154* C  28 s( 27.26%)p 2.67( 72.69%)d 0.00(  0.05%)
                                           -0.0001  0.5221  0.0026 -0.6769 -0.0014
                                            0.1479 -0.0312  0.4957 -0.0120 -0.0042
                                           -0.0172  0.0019  0.0119 -0.0001
    25. (1.97451) BD ( 1) C  14 - C  46  
                ( 50.31%)   0.7093* C  14 s( 27.91%)p 2.58( 72.05%)d 0.00(  0.04%)
                                            0.0002  0.5282  0.0067 -0.2227 -0.0188
                                            0.8132  0.0038  0.0916  0.0298 -0.0088
                                           -0.0002  0.0024 -0.0147 -0.0093
                ( 49.69%)   0.7049* C  46 s( 27.94%)p 2.58( 72.01%)d 0.00(  0.05%)
                                           -0.0001  0.5285  0.0117  0.2710 -0.0262
                                           -0.7984 -0.0008 -0.0867  0.0331 -0.0101
                                           -0.0003  0.0044 -0.0153 -0.0101
    26. (1.95646) BD ( 1) C  17 - C  29  
                ( 51.51%)   0.7177* C  17 s( 26.34%)p 2.79( 73.62%)d 0.00(  0.04%)
                                            0.0001  0.5132  0.0070 -0.8038  0.0092
                                           -0.0054  0.0089 -0.2996 -0.0110  0.0004
                                            0.0101 -0.0003  0.0151 -0.0067
                ( 48.49%)   0.6964* C  29 s( 28.47%)p 2.51( 71.49%)d 0.00(  0.04%)
                                            0.0005  0.5335  0.0089  0.7542 -0.0074
                                           -0.0579 -0.0012  0.3776 -0.0109 -0.0010
                                            0.0117 -0.0017  0.0146 -0.0045
    27. (1.96081) BD ( 1) C  17 - C  31  
                ( 50.71%)   0.7121* C  17 s( 23.49%)p 3.25( 76.45%)d 0.00(  0.05%)
                                            0.0000  0.4847 -0.0001 -0.0154 -0.0020
                                           -0.0566  0.0202  0.8721  0.0137 -0.0009
                                            0.0023 -0.0056 -0.0011  0.0222
                ( 49.29%)   0.7021* C  31 s( 31.48%)p 2.18( 68.48%)d 0.00(  0.05%)
                                            0.0002  0.5605 -0.0246  0.0190 -0.0149
                                            0.0819  0.0249 -0.8223  0.0250  0.0009
                                           -0.0011 -0.0003 -0.0016  0.0211
    28. (1.95301) BD ( 1) C  17 - C  44  
                ( 50.59%)   0.7112* C  17 s( 24.61%)p 3.06( 75.35%)d 0.00(  0.04%)
                                            0.0001  0.4960 -0.0083  0.4375 -0.0083
                                           -0.6812  0.0097 -0.3117 -0.0248 -0.0155
                                           -0.0051  0.0076 -0.0074 -0.0082
                ( 49.41%)   0.7030* C  44 s( 26.41%)p 2.78( 73.55%)d 0.00(  0.04%)
                                            0.0002  0.5138 -0.0099 -0.4392 -0.0029
                                            0.6931  0.0024  0.2476 -0.0309 -0.0134
                                           -0.0062  0.0100 -0.0073 -0.0059
    29. (1.95739) BD ( 1) C  17 - C  51  
                ( 52.21%)   0.7226* C  17 s( 25.51%)p 2.92( 74.45%)d 0.00(  0.04%)
                                            0.0003  0.5051  0.0048  0.4016 -0.0123
                                            0.7293 -0.0022 -0.2260 -0.0088  0.0145
                                           -0.0035 -0.0071 -0.0091 -0.0086
                ( 47.79%)   0.6913* C  51 s( 28.40%)p 2.52( 71.56%)d 0.00(  0.04%)
                                            0.0002  0.5329  0.0013 -0.3374 -0.0026
                                           -0.7246  0.0229  0.2760 -0.0061  0.0131
                                           -0.0052 -0.0098 -0.0098 -0.0055
    30. (1.98071) BD ( 1) C  18 - H  19  
                ( 61.33%)   0.7832* C  18 s( 24.01%)p 3.16( 75.93%)d 0.00(  0.06%)
                                            0.0001 -0.4900  0.0048  0.7225 -0.0058
                                            0.4821 -0.0193 -0.0659 -0.0107 -0.0187
                                            0.0021  0.0001 -0.0075  0.0136
                ( 38.67%)   0.6218* H  19 s(100.00%)
                                           -1.0000  0.0029
    31. (1.98078) BD ( 1) C  18 - H  20  
                ( 60.81%)   0.7798* C  18 s( 22.93%)p 3.36( 77.00%)d 0.00(  0.06%)
                                           -0.0002  0.4788 -0.0085 -0.2061 -0.0151
                                            0.8244 -0.0184  0.2176  0.0050 -0.0083
                                           -0.0030  0.0090 -0.0179 -0.0127
                ( 39.19%)   0.6261* H  20 s(100.00%)
                                            1.0000 -0.0033
    32. (1.99046) BD ( 1) C  18 - C  71  
                ( 50.74%)   0.7123* C  18 s( 30.25%)p 2.30( 69.72%)d 0.00(  0.04%)
                                            0.0002  0.5499  0.0110  0.6131 -0.0049
                                           -0.2938 -0.0023  0.4841  0.0236 -0.0078
                                            0.0150 -0.0070  0.0068 -0.0002
                ( 49.26%)   0.7019* C  71 s( 28.99%)p 2.45( 70.97%)d 0.00(  0.04%)
                                            0.0003  0.5384  0.0091 -0.5832 -0.0085
                                            0.2989  0.0034 -0.5293  0.0011 -0.0083
                                            0.0144 -0.0075  0.0059  0.0016
    33. (1.97792) BD ( 1) C  21 - H  22  
                ( 60.95%)   0.7807* C  21 s( 23.46%)p 3.26( 76.47%)d 0.00(  0.07%)
                                            0.0002 -0.4843  0.0068 -0.0727  0.0243
                                           -0.4992  0.0089  0.7138 -0.0090 -0.0024
                                            0.0054  0.0211  0.0082 -0.0118
                ( 39.05%)   0.6249* H  22 s(100.00%)
                                           -1.0000  0.0076
    34. (1.96612) BD ( 1) C  21 - C  42  
                ( 49.99%)   0.7071* C  21 s( 27.49%)p 2.64( 72.46%)d 0.00(  0.04%)
                                           -0.0000  0.5244 -0.0005 -0.2100 -0.0471
                                            0.4781  0.0035  0.6696 -0.0360 -0.0041
                                           -0.0053  0.0153 -0.0047  0.0119
                ( 50.01%)   0.7072* C  42 s( 25.39%)p 2.94( 74.57%)d 0.00(  0.04%)
                                            0.0002  0.5038 -0.0050  0.0510 -0.0421
                                           -0.5062  0.0206 -0.6958 -0.0224 -0.0031
                                           -0.0047  0.0170 -0.0059  0.0097
    35. (1.96625) BD ( 1) C  21 - C  53  
                ( 48.05%)   0.6932* C  21 s( 27.88%)p 2.58( 72.07%)d 0.00(  0.05%)
                                            0.0002  0.5278 -0.0168  0.7153  0.0068
                                           -0.4389 -0.0097  0.1234 -0.0329 -0.0144
                                            0.0072 -0.0031  0.0109 -0.0081
                ( 51.95%)   0.7207* C  53 s( 24.76%)p 3.04( 75.20%)d 0.00(  0.04%)
                                            0.0001  0.4976 -0.0031 -0.7877  0.0128
                                            0.2747 -0.0203 -0.2319 -0.0408 -0.0122
                                            0.0073 -0.0035  0.0111 -0.0097
    36. (1.96941) BD ( 1) C  23 - C  33  
                ( 47.54%)   0.6895* C  23 s( 41.24%)p 1.42( 58.72%)d 0.00(  0.05%)
                                           -0.0003 -0.6405 -0.0461  0.0642 -0.0191
                                            0.1018  0.0054  0.7562 -0.0201 -0.0026
                                           -0.0059 -0.0029  0.0002 -0.0206
                ( 52.46%)   0.7243* C  33 s( 22.29%)p 3.48( 77.65%)d 0.00(  0.06%)
                                            0.0001 -0.4721  0.0086 -0.0679 -0.0133
                                           -0.0791  0.0048 -0.8748 -0.0071 -0.0009
                                           -0.0015 -0.0049  0.0004 -0.0243
    37. (1.97515) BD ( 1) C  24 - H  25  
                ( 61.60%)   0.7848* C  24 s( 22.29%)p 3.48( 77.66%)d 0.00(  0.05%)
                                           -0.0002  0.4721 -0.0074  0.1974  0.0138
                                            0.1191  0.0262  0.8500 -0.0099  0.0008
                                            0.0077  0.0031 -0.0005  0.0217
                ( 38.40%)   0.6197* H  25 s(100.00%)
                                            1.0000 -0.0044
    38. (1.97458) BD ( 1) C  24 - H  26  
                ( 61.84%)   0.7864* C  24 s( 22.44%)p 3.45( 77.50%)d 0.00(  0.05%)
                                           -0.0001  0.4737  0.0065  0.2899  0.0081
                                            0.7113 -0.0079 -0.4295  0.0200  0.0101
                                           -0.0065 -0.0164 -0.0108 -0.0013
                ( 38.16%)   0.6177* H  26 s(100.00%)
                                            1.0000 -0.0021
    39. (1.97617) BD ( 1) C  24 - C  39  
                ( 49.88%)   0.7062* C  24 s( 27.76%)p 2.60( 72.20%)d 0.00(  0.04%)
                                            0.0002  0.5268  0.0016  0.4014  0.0325
                                           -0.6894  0.0160 -0.2902 -0.0130 -0.0109
                                           -0.0050  0.0109 -0.0099 -0.0057
                ( 50.12%)   0.7080* C  39 s( 28.00%)p 2.57( 71.96%)d 0.00(  0.04%)
                                            0.0002  0.5291  0.0045 -0.3684  0.0293
                                            0.7059  0.0238  0.2900 -0.0087 -0.0138
                                           -0.0062  0.0107 -0.0066 -0.0055
    40. (1.97898) BD ( 1) C  24 - C  51  
                ( 49.71%)   0.7050* C  24 s( 27.36%)p 2.65( 72.60%)d 0.00(  0.04%)
                                            0.0003  0.5231  0.0020 -0.8452 -0.0099
                                           -0.0557  0.0298 -0.0870 -0.0025  0.0046
                                            0.0046 -0.0001  0.0162 -0.0098
                ( 50.29%)   0.7092* C  51 s( 29.64%)p 2.37( 70.31%)d 0.00(  0.05%)
                                            0.0001  0.5444  0.0077  0.8237 -0.0013
                                            0.0700  0.0249  0.1380 -0.0038  0.0038
                                            0.0058 -0.0003  0.0183 -0.0091
    41. (1.96424) BD ( 1) C  27 - C  28  
                ( 50.16%)   0.7082* C  27 s( 29.14%)p 2.43( 70.81%)d 0.00(  0.04%)
                                           -0.0003 -0.5396  0.0168  0.7182 -0.0063
                                           -0.0583  0.0086  0.4344 -0.0121  0.0003
                                           -0.0166 -0.0006 -0.0123  0.0022
                ( 49.84%)   0.7060* C  28 s( 26.45%)p 2.78( 73.50%)d 0.00(  0.05%)
                                           -0.0003 -0.5143  0.0060 -0.7218  0.0163
                                            0.0505  0.0018 -0.4594 -0.0106  0.0030
                                           -0.0165  0.0017 -0.0140  0.0028
    42. (1.97087) BD ( 1) C  27 - C  34  
                ( 49.92%)   0.7065* C  27 s( 27.61%)p 2.62( 72.34%)d 0.00(  0.05%)
                                           -0.0000  0.5254 -0.0055  0.6864 -0.0027
                                           -0.0872 -0.0304 -0.4926  0.0326 -0.0022
                                           -0.0188  0.0019  0.0118 -0.0007
                ( 50.08%)   0.7077* C  34 s( 28.84%)p 2.47( 71.12%)d 0.00(  0.04%)
                                            0.0003  0.5370 -0.0018 -0.7250  0.0123
                                            0.0949 -0.0216  0.4193  0.0125 -0.0037
                                           -0.0158  0.0026  0.0127 -0.0009
    43. (1.96371) BD ( 1) C  28 - C  53  
                ( 49.86%)   0.7061* C  28 s( 28.31%)p 2.53( 71.64%)d 0.00(  0.05%)
                                            0.0000  0.5321 -0.0045  0.0655 -0.0047
                                            0.5525 -0.0209 -0.6374 -0.0114  0.0019
                                           -0.0036 -0.0181 -0.0075  0.0074
                ( 50.14%)   0.7081* C  53 s( 27.04%)p 2.70( 72.92%)d 0.00(  0.04%)
                                            0.0002  0.5200  0.0018 -0.0534 -0.0003
                                           -0.5511 -0.0313  0.6491 -0.0158  0.0020
                                           -0.0037 -0.0168 -0.0068  0.0078
    44. (1.96471) BD ( 1) C  29 - H  30  
                ( 62.55%)   0.7909* C  29 s( 19.34%)p 4.17( 80.59%)d 0.00(  0.07%)
                                            0.0003 -0.4397  0.0067 -0.1258  0.0034
                                           -0.3450  0.0014  0.8192  0.0006 -0.0022
                                            0.0048  0.0147  0.0022 -0.0206
                ( 37.45%)   0.6120* H  30 s(100.00%)
                                           -1.0000  0.0041
    45. (1.97348) BD ( 1) C  29 - C  36  
                ( 51.55%)   0.7180* C  29 s( 25.75%)p 2.88( 74.21%)d 0.00(  0.04%)
                                            0.0000  0.5074  0.0032 -0.5266  0.0082
                                            0.5381  0.0251  0.4178 -0.0022 -0.0146
                                           -0.0103  0.0090  0.0013 -0.0041
                ( 48.45%)   0.6961* C  36 s( 26.41%)p 2.79( 73.55%)d 0.00(  0.04%)
                                            0.0002  0.5139 -0.0028  0.6091  0.0131
                                           -0.4862  0.0140 -0.3574 -0.0062 -0.0146
                                           -0.0097  0.0095 -0.0002 -0.0039
    46. (1.96143) BD ( 1) C  29 - C  53  
                ( 49.87%)   0.7062* C  29 s( 26.40%)p 2.79( 73.55%)d 0.00(  0.04%)
                                            0.0002  0.5139 -0.0025 -0.3701  0.0218
                                           -0.7660 -0.0009 -0.1040 -0.0203  0.0148
                                            0.0028  0.0051 -0.0092 -0.0091
                ( 50.13%)   0.7081* C  53 s( 25.88%)p 2.86( 74.08%)d 0.00(  0.04%)
                                            0.0000  0.5087 -0.0035  0.4973  0.0154
                                            0.6716  0.0005  0.2031 -0.0307  0.0136
                                            0.0043  0.0072 -0.0078 -0.0085
    47. (1.97231) BD ( 1) C  31 - H  32  
                ( 62.95%)   0.7934* C  31 s( 25.55%)p 2.91( 74.38%)d 0.00(  0.07%)
                                           -0.0004  0.5055  0.0048 -0.2269  0.0198
                                            0.7234 -0.0131  0.4104 -0.0027 -0.0080
                                           -0.0069  0.0171 -0.0160 -0.0010
                ( 37.05%)   0.6087* H  32 s(100.00%)
                                            1.0000 -0.0063
    48. (1.94760) BD ( 1) C  33 - C  39  
                ( 52.62%)   0.7254* C  33 s( 25.39%)p 2.94( 74.57%)d 0.00(  0.04%)
                                           -0.0000  0.5039  0.0023  0.3149  0.0154
                                            0.7179 -0.0151 -0.3613 -0.0127  0.0119
                                           -0.0037 -0.0088 -0.0102 -0.0069
                ( 47.38%)   0.6883* C  39 s( 27.09%)p 2.69( 72.87%)d 0.00(  0.04%)
                                            0.0006  0.5204 -0.0032 -0.3189  0.0137
                                           -0.7047 -0.0110  0.3607 -0.0037  0.0115
                                           -0.0063 -0.0127 -0.0076 -0.0034
    49. (1.95323) BD ( 1) C  33 - C  44  
                ( 50.30%)   0.7092* C  33 s( 26.42%)p 2.78( 73.54%)d 0.00(  0.04%)
                                            0.0001  0.5140 -0.0017 -0.8263  0.0095
                                           -0.1016 -0.0125 -0.2038 -0.0231  0.0030
                                            0.0048  0.0002  0.0169 -0.0086
                ( 49.70%)   0.7050* C  44 s( 26.24%)p 2.81( 73.71%)d 0.00(  0.04%)
                                            0.0002  0.5123 -0.0018  0.8343  0.0027
                                            0.0826 -0.0057  0.1821 -0.0322  0.0033
                                            0.0099  0.0017  0.0161 -0.0075
    50. (1.96505) BD ( 1) C  33 - C  48  
                ( 53.71%)   0.7328* C  33 s( 25.84%)p 2.87( 74.12%)d 0.00(  0.04%)
                                            0.0001  0.5082  0.0123  0.4611  0.0004
                                           -0.6835  0.0069 -0.2478 -0.0035 -0.0161
                                           -0.0047  0.0051 -0.0050 -0.0080
                ( 46.29%)   0.6804* C  48 s( 30.23%)p 2.31( 69.73%)d 0.00(  0.04%)
                                            0.0006  0.5498 -0.0062 -0.4268 -0.0026
                                            0.6645 -0.0058  0.2712 -0.0075 -0.0147
                                           -0.0057  0.0097 -0.0067 -0.0056
    51. (1.97143) BD ( 1) C  34 - H  35  
                ( 61.70%)   0.7855* C  34 s( 22.75%)p 3.39( 77.18%)d 0.00(  0.06%)
                                           -0.0003  0.4767 -0.0176  0.6243 -0.0126
                                           -0.3033 -0.0031  0.5384 -0.0060 -0.0088
                                            0.0200 -0.0098  0.0069  0.0029
                ( 38.30%)   0.6189* H  35 s(100.00%)
                                            1.0000 -0.0060
    52. (1.96602) BD ( 1) C  34 - C  44  
                ( 49.35%)   0.7025* C  34 s( 28.86%)p 2.46( 71.09%)d 0.00(  0.04%)
                                           -0.0001  0.5372  0.0064  0.2648  0.0032
                                            0.6988 -0.0268 -0.3889 -0.0236  0.0094
                                           -0.0042 -0.0149 -0.0101 -0.0032
                ( 50.65%)   0.7117* C  44 s( 25.13%)p 2.98( 74.82%)d 0.00(  0.05%)
                                            0.0002  0.5013  0.0056 -0.3204  0.0004
                                           -0.7096 -0.0208  0.3751 -0.0284  0.0111
                                           -0.0064 -0.0146 -0.0098 -0.0027
    53. (1.98313) BD ( 1) C  36 - H  37  
                ( 61.57%)   0.7847* C  36 s( 23.42%)p 3.27( 76.53%)d 0.00(  0.05%)
                                           -0.0001  0.4840 -0.0001  0.2167 -0.0049
                                            0.1743  0.0285  0.8289 -0.0081  0.0016
                                            0.0087  0.0057 -0.0007  0.0195
                ( 38.43%)   0.6199* H  37 s(100.00%)
                                            1.0000 -0.0023
    54. (1.98127) BD ( 1) C  36 - H  38  
                ( 61.80%)   0.7861* C  36 s( 22.69%)p 3.41( 77.26%)d 0.00(  0.05%)
                                           -0.0001  0.4763  0.0065 -0.0412  0.0014
                                            0.7662  0.0054 -0.4283  0.0199 -0.0017
                                            0.0021 -0.0173 -0.0153 -0.0008
                ( 38.20%)   0.6181* H  38 s(100.00%)
                                            1.0000 -0.0016
    55. (1.96771) BD ( 1) C  36 - C  42  
                ( 49.29%)   0.7020* C  36 s( 27.32%)p 2.66( 72.63%)d 0.00(  0.04%)
                                            0.0003  0.5227 -0.0044 -0.7609 -0.0168
                                           -0.3811  0.0315 -0.0271  0.0093  0.0159
                                            0.0025  0.0018  0.0087 -0.0100
                ( 50.71%)   0.7121* C  42 s( 25.38%)p 2.94( 74.58%)d 0.00(  0.04%)
                                            0.0000  0.5037 -0.0021  0.7239 -0.0201
                                            0.4607  0.0437  0.0847  0.0051  0.0138
                                            0.0008  0.0008  0.0116 -0.0104
    56. (1.97790) BD ( 1) C  39 - H  40  
                ( 62.68%)   0.7917* C  39 s( 23.08%)p 3.33( 76.87%)d 0.00(  0.05%)
                                           -0.0001  0.4804  0.0044  0.8647 -0.0058
                                            0.0341  0.0078  0.1387 -0.0219  0.0011
                                            0.0075  0.0002  0.0194 -0.0089
                ( 37.32%)   0.6109* H  40 s(100.00%)
                                            1.0000 -0.0050
    57. (1.97512) BD ( 1) C  39 - H  41  
                ( 61.60%)   0.7848* C  39 s( 21.68%)p 3.61( 78.26%)d 0.00(  0.06%)
                                            0.0003 -0.4656  0.0051  0.1161 -0.0264
                                            0.0514 -0.0107  0.8750  0.0013 -0.0006
                                           -0.0076 -0.0035 -0.0013 -0.0221
                ( 38.40%)   0.6197* H  41 s(100.00%)
                                           -1.0000  0.0036
    58. (1.97080) BD ( 1) C  42 - H  43  
                ( 62.49%)   0.7905* C  42 s( 22.79%)p 3.39( 77.16%)d 0.00(  0.05%)
                                            0.0002 -0.4772 -0.0115  0.6717 -0.0122
                                           -0.5553  0.0081  0.1088  0.0041  0.0187
                                           -0.0041  0.0030 -0.0043  0.0107
                ( 37.51%)   0.6125* H  43 s(100.00%)
                                           -1.0000  0.0030
    59. (1.97132) BD ( 1) C  42 - C  46  
                ( 51.08%)   0.7147* C  42 s( 26.12%)p 2.83( 73.84%)d 0.00(  0.04%)
                                            0.0001  0.5111 -0.0013 -0.1408 -0.0339
                                           -0.4703  0.0203  0.7041  0.0094  0.0016
                                           -0.0032 -0.0165 -0.0062  0.0091
                ( 48.92%)   0.6994* C  46 s( 28.79%)p 2.47( 71.17%)d 0.00(  0.04%)
                                            0.0002  0.5365 -0.0063  0.0966 -0.0132
                                            0.4642  0.0133 -0.6974  0.0093  0.0022
                                           -0.0040 -0.0153 -0.0055  0.0121
    60. (1.96898) BD ( 1) C  44 - H  45  
                ( 63.78%)   0.7986* C  44 s( 22.01%)p 3.54( 77.94%)d 0.00(  0.05%)
                                            0.0003 -0.4691 -0.0071  0.0880 -0.0028
                                            0.0909  0.0028  0.8737 -0.0046 -0.0001
                                           -0.0043 -0.0046  0.0001 -0.0215
                ( 36.22%)   0.6018* H  45 s(100.00%)
                                           -1.0000  0.0052
    61. (1.97983) BD ( 1) C  46 - H  47  
                ( 60.41%)   0.7772* C  46 s( 23.39%)p 3.27( 76.55%)d 0.00(  0.06%)
                                           -0.0002  0.4832 -0.0194  0.3976 -0.0043
                                            0.3807 -0.0166  0.6798 -0.0017  0.0086
                                            0.0161  0.0150 -0.0002  0.0095
                ( 39.59%)   0.6292* H  47 s(100.00%)
                                            1.0000 -0.0057
    62. (1.98577) BD ( 1) C  48 - H  49  
                ( 59.56%)   0.7717* C  48 s( 24.70%)p 3.05( 75.23%)d 0.00(  0.07%)
                                            0.0001 -0.4969  0.0120  0.2418 -0.0232
                                            0.7298  0.0071 -0.4003  0.0200 -0.0121
                                            0.0068  0.0163  0.0142  0.0021
                ( 40.44%)   0.6360* H  49 s(100.00%)
                                           -1.0000  0.0030
    63. (1.98113) BD ( 1) C  48 - H  50  
                ( 60.59%)   0.7784* C  48 s( 23.55%)p 3.24( 76.39%)d 0.00(  0.06%)
                                            0.0002 -0.4853  0.0024  0.0945 -0.0217
                                            0.1103  0.0159  0.8613 -0.0133 -0.0006
                                           -0.0047 -0.0037  0.0016 -0.0246
                ( 39.41%)   0.6278* H  50 s(100.00%)
                                           -1.0000  0.0032
    64. (1.97495) BD ( 1) C  51 - H  52  
                ( 60.94%)   0.7806* C  51 s( 22.40%)p 3.46( 77.53%)d 0.00(  0.07%)
                                            0.0003 -0.4728  0.0215  0.1775 -0.0100
                                           -0.1040 -0.0017  0.8561 -0.0064  0.0004
                                           -0.0080  0.0046  0.0000 -0.0247
                ( 39.06%)   0.6250* H  52 s(100.00%)
                                           -1.0000  0.0068
    65. (1.96834) BD ( 1) C  53 - H  54  
                ( 62.75%)   0.7922* C  53 s( 22.06%)p 3.53( 77.88%)d 0.00(  0.06%)
                                           -0.0003  0.4696  0.0087  0.3576 -0.0103
                                           -0.4103  0.0105 -0.6945 -0.0043 -0.0083
                                           -0.0130  0.0154 -0.0004  0.0090
                ( 37.25%)   0.6103* H  54 s(100.00%)
                                            1.0000 -0.0031
    66. (1.99163) BD ( 1) C  55 - H  56  
                ( 59.97%)   0.7744* C  55 s( 25.38%)p 2.94( 74.56%)d 0.00(  0.06%)
                                           -0.0001  0.5036  0.0139 -0.7548  0.0121
                                           -0.4027  0.0108 -0.1161  0.0055  0.0166
                                            0.0049 -0.0005  0.0123 -0.0126
                ( 40.03%)   0.6327* H  56 s(100.00%)
                                            1.0000 -0.0010
    67. (1.99647) BD ( 1) C  55 - H  57  
                ( 59.54%)   0.7716* C  55 s( 26.60%)p 2.76( 73.34%)d 0.00(  0.06%)
                                            0.0001  0.5156 -0.0122  0.6315 -0.0141
                                           -0.5693 -0.0118  0.1003 -0.0124 -0.0194
                                            0.0027 -0.0043  0.0027 -0.0135
                ( 40.46%)   0.6361* H  57 s(100.00%)
                                            1.0000 -0.0059
    68. (1.99644) BD ( 1) C  55 - H  58  
                ( 59.04%)   0.7684* C  55 s( 25.94%)p 2.85( 74.00%)d 0.00(  0.06%)
                                            0.0000  0.5092 -0.0137  0.1611 -0.0113
                                            0.5241 -0.0168 -0.6624 -0.0134  0.0052
                                           -0.0056 -0.0213 -0.0055  0.0087
                ( 40.96%)   0.6400* H  58 s(100.00%)
                                            1.0000 -0.0049
    69. (1.99063) BD ( 1) C  59 - H  60  
                ( 60.31%)   0.7766* C  59 s( 25.39%)p 2.94( 74.54%)d 0.00(  0.06%)
                                           -0.0001  0.5038  0.0110 -0.1496  0.0053
                                           -0.4824  0.0092 -0.7001  0.0091  0.0054
                                            0.0060  0.0189 -0.0027  0.0137
                ( 39.69%)   0.6300* H  60 s(100.00%)
                                            1.0000 -0.0009
    70. (1.99706) BD ( 1) C  59 - H  61  
                ( 59.80%)   0.7733* C  59 s( 26.84%)p 2.72( 73.10%)d 0.00(  0.06%)
                                            0.0001  0.5179 -0.0134 -0.4560  0.0083
                                           -0.2836 -0.0210  0.6649 -0.0050  0.0088
                                           -0.0167 -0.0099  0.0047  0.0108
                ( 40.20%)   0.6341* H  61 s(100.00%)
                                            1.0000 -0.0042
    71. (1.99482) BD ( 1) C  59 - H  62  
                ( 59.56%)   0.7718* C  59 s( 26.53%)p 2.77( 73.41%)d 0.00(  0.06%)
                                            0.0001  0.5150 -0.0089  0.8373 -0.0053
                                            0.0168 -0.0218  0.1795 -0.0081  0.0014
                                            0.0083  0.0016  0.0211 -0.0089
                ( 40.44%)   0.6359* H  62 s(100.00%)
                                            1.0000 -0.0036
    72. (1.99121) BD ( 1) C  63 - H  64  
                ( 59.97%)   0.7744* C  63 s( 25.36%)p 2.94( 74.58%)d 0.00(  0.06%)
                                            0.0001 -0.5034 -0.0137  0.8295 -0.0166
                                            0.1606  0.0021 -0.1778  0.0059 -0.0092
                                            0.0066  0.0038 -0.0193  0.0098
                ( 40.03%)   0.6327* H  64 s(100.00%)
                                           -1.0000  0.0011
    73. (1.99665) BD ( 1) C  63 - H  65  
                ( 59.06%)   0.7685* C  63 s( 26.17%)p 2.82( 73.77%)d 0.00(  0.06%)
                                            0.0001  0.5113 -0.0138  0.0674 -0.0185
                                            0.6909  0.0068 -0.5052  0.0136  0.0035
                                           -0.0008 -0.0208 -0.0125 -0.0009
                ( 40.94%)   0.6398* H  65 s(100.00%)
                                            1.0000 -0.0048
    74. (1.99654) BD ( 1) C  63 - H  66  
                ( 59.14%)   0.7690* C  63 s( 25.98%)p 2.85( 73.96%)d 0.00(  0.06%)
                                            0.0001  0.5095 -0.0129  0.4430 -0.0193
                                            0.1116  0.0086  0.7283  0.0068  0.0050
                                            0.0180  0.0040  0.0061  0.0144
                ( 40.86%)   0.6393* H  66 s(100.00%)
                                            1.0000 -0.0051
    75. (1.99644) BD ( 1) C  67 - H  68  
                ( 59.25%)   0.7697* C  67 s( 26.08%)p 2.83( 73.86%)d 0.00(  0.06%)
                                            0.0001  0.5105 -0.0141 -0.4087 -0.0034
                                           -0.1261  0.0241 -0.7450  0.0008  0.0020
                                            0.0166  0.0065  0.0060  0.0157
                ( 40.75%)   0.6383* H  68 s(100.00%)
                                            1.0000 -0.0046
    76. (1.99652) BD ( 1) C  67 - H  69  
                ( 59.38%)   0.7706* C  67 s( 26.37%)p 2.79( 73.57%)d 0.00(  0.06%)
                                            0.0001  0.5134 -0.0110  0.7904 -0.0125
                                            0.3049  0.0184 -0.1327  0.0011  0.0144
                                           -0.0069 -0.0002  0.0156 -0.0105
                ( 40.62%)   0.6374* H  69 s(100.00%)
                                            1.0000 -0.0042
    77. (1.99090) BD ( 1) C  67 - H  70  
                ( 60.16%)   0.7756* C  67 s( 25.41%)p 2.93( 74.53%)d 0.00(  0.06%)
                                           -0.0001  0.5039  0.0128 -0.4508  0.0098
                                            0.5399 -0.0116  0.5004 -0.0057 -0.0127
                                           -0.0126  0.0170  0.0002  0.0012
                ( 39.84%)   0.6312* H  70 s(100.00%)
                                            1.0000 -0.0010
    78. (1.98800) BD ( 1) C  71 - H  72  
                ( 60.92%)   0.7805* C  71 s( 23.72%)p 3.21( 76.23%)d 0.00(  0.05%)
                                            0.0000  0.4870 -0.0029  0.2291  0.0065
                                           -0.8139  0.0010 -0.2172  0.0124 -0.0084
                                           -0.0034  0.0096 -0.0160 -0.0086
                ( 39.08%)   0.6251* H  72 s(100.00%)
                                            1.0000 -0.0019
    79. (1.98431) BD ( 1) C  71 - H  73  
                ( 60.48%)   0.7777* C  71 s( 23.24%)p 3.30( 76.70%)d 0.00(  0.05%)
                                           -0.0000  0.4821 -0.0010 -0.3080  0.0118
                                           -0.0170 -0.0043  0.8196  0.0020  0.0003
                                           -0.0148  0.0003  0.0026  0.0175
                ( 39.52%)   0.6287* H  73 s(100.00%)
                                            1.0000 -0.0008
    80. (1.98840) BD ( 1) C  71 - H  74  
                ( 60.90%)   0.7804* C  71 s( 24.04%)p 3.16( 75.91%)d 0.00(  0.05%)
                                            0.0000  0.4903 -0.0033  0.7153  0.0034
                                            0.4971 -0.0099 -0.0092  0.0105  0.0190
                                           -0.0012  0.0001  0.0058 -0.0110
                ( 39.10%)   0.6253* H  74 s(100.00%)
                                            1.0000 -0.0022
    81. (1.99973) CR ( 1) O   1           s(100.00%)p 0.00(  0.00%)
                                            1.0000 -0.0002 -0.0000  0.0000  0.0000
                                            0.0002  0.0000 -0.0001 -0.0000 -0.0000
                                           -0.0000 -0.0000 -0.0000  0.0000
    82. (1.99978) CR ( 1) O   3           s(100.00%)p 0.00(  0.00%)
                                            1.0000 -0.0001 -0.0000 -0.0001 -0.0000
                                            0.0000 -0.0000 -0.0001 -0.0000 -0.0000
                                           -0.0000 -0.0000  0.0000 -0.0000
    83. (1.99960) CR ( 1) O   5           s(100.00%)p 0.00(  0.00%)
                                            1.0000 -0.0003  0.0000  0.0001 -0.0000
                                           -0.0000 -0.0000 -0.0001 -0.0000  0.0000
                                           -0.0000  0.0000 -0.0000  0.0000
    84. (1.99968) CR ( 1) O   6           s(100.00%)
                                            1.0000 -0.0001  0.0000  0.0001  0.0000
                                            0.0000 -0.0000 -0.0001 -0.0000  0.0000
                                           -0.0000  0.0000  0.0000  0.0000
    85. (1.99976) CR ( 1) O   7           s(100.00%)p 0.00(  0.00%)
                                            1.0000 -0.0001 -0.0000  0.0000 -0.0000
                                            0.0001  0.0000  0.0001  0.0000  0.0000
                                            0.0000  0.0000 -0.0000 -0.0000
    86. (1.99969) CR ( 1) O   9           s(100.00%)
                                            1.0000 -0.0001 -0.0000 -0.0000 -0.0000
                                            0.0000  0.0000  0.0001  0.0000  0.0000
                                           -0.0000 -0.0000  0.0000  0.0000
    87. (1.99968) CR ( 1) O  10           s(100.00%)
                                            1.0000 -0.0002  0.0000  0.0001  0.0000
                                            0.0001 -0.0000 -0.0000 -0.0000  0.0000
                                            0.0000 -0.0000 -0.0000 -0.0000
    88. (1.99967) CR ( 1) O  11           s(100.00%)
                                            1.0000 -0.0002  0.0000  0.0001  0.0000
                                            0.0000  0.0000 -0.0000  0.0000 -0.0000
                                           -0.0000 -0.0000  0.0000 -0.0000
    89. (1.99969) CR ( 1) O  12           s(100.00%)p 0.00(  0.00%)
                                            1.0000 -0.0004  0.0000 -0.0003 -0.0000
                                            0.0001 -0.0000 -0.0002 -0.0000 -0.0000
                                            0.0000 -0.0000  0.0000 -0.0000
    90. (1.99905) CR ( 1) N  13           s(100.00%)
                                            1.0000 -0.0001 -0.0000  0.0001 -0.0000
                                           -0.0000  0.0000  0.0000  0.0000 -0.0000
                                            0.0000 -0.0000  0.0000 -0.0000
    91. (1.99905) CR ( 1) C  14           s(100.00%)p 0.00(  0.00%)
                                            1.0000 -0.0001 -0.0000 -0.0003 -0.0000
                                           -0.0003  0.0000  0.0002 -0.0000  0.0000
                                            0.0000 -0.0000 -0.0000  0.0000
    92. (1.99883) CR ( 1) C  17           s(100.00%)p 0.00(  0.00%)
                                            1.0000 -0.0002 -0.0000 -0.0000  0.0000
                                           -0.0002 -0.0000  0.0001  0.0000 -0.0000
                                            0.0000  0.0000  0.0000  0.0000
    93. (1.99921) CR ( 1) C  18           s(100.00%)p 0.00(  0.00%)
                                            1.0000 -0.0000 -0.0000 -0.0003  0.0000
                                            0.0001 -0.0000  0.0001  0.0000  0.0000
                                           -0.0000  0.0000 -0.0000 -0.0000
    94. (1.99884) CR ( 1) C  21           s(100.00%)p 0.00(  0.00%)
                                            1.0000  0.0000  0.0000 -0.0001 -0.0000
                                            0.0002  0.0000 -0.0002  0.0000  0.0000
                                           -0.0000 -0.0000 -0.0000  0.0000
    95. (1.99907) CR ( 1) C  23           s(100.00%)p 0.00(  0.00%)
                                            1.0000  0.0000 -0.0000  0.0001 -0.0000
                                            0.0001  0.0000  0.0004  0.0000 -0.0000
                                            0.0000  0.0000  0.0000 -0.0000
    96. (1.99910) CR ( 1) C  24           s(100.00%)p 0.00(  0.00%)
                                            1.0000 -0.0001 -0.0000  0.0002  0.0000
                                            0.0002 -0.0000  0.0002  0.0000  0.0000
                                            0.0000 -0.0000 -0.0000  0.0000
    97. (1.99871) CR ( 1) C  27           s(100.00%)p 0.00(  0.00%)
                                            1.0000  0.0000  0.0000  0.0002 -0.0000
                                           -0.0000 -0.0000  0.0003  0.0000  0.0000
                                           -0.0000 -0.0000 -0.0000  0.0000
    98. (1.99869) CR ( 1) C  28           s(100.00%)p 0.00(  0.00%)
                                            1.0000 -0.0000  0.0000 -0.0003 -0.0000
                                           -0.0002 -0.0000 -0.0002 -0.0000  0.0000
                                           -0.0000  0.0000 -0.0000 -0.0000
    99. (1.99907) CR ( 1) C  29           s(100.00%)p 0.00(  0.00%)
                                            1.0000 -0.0002 -0.0000 -0.0002 -0.0000
                                            0.0003 -0.0000 -0.0004  0.0000 -0.0000
                                           -0.0000 -0.0000 -0.0000  0.0000
   100. (1.99886) CR ( 1) C  31           s(100.00%)p 0.00(  0.00%)
                                            1.0000  0.0002  0.0000  0.0001  0.0000
                                            0.0002 -0.0000  0.0004  0.0000 -0.0000
                                            0.0000  0.0000  0.0000 -0.0000
   101. (1.99883) CR ( 1) C  33           s(100.00%)p 0.00(  0.00%)
                                            1.0000  0.0000 -0.0000  0.0000  0.0000
                                            0.0001 -0.0000  0.0001  0.0000  0.0000
                                            0.0000 -0.0000 -0.0000  0.0000
   102. (1.99882) CR ( 1) C  34           s(100.00%)p 0.00(  0.00%)
                                            1.0000  0.0001 -0.0000  0.0004 -0.0000
                                           -0.0001  0.0000 -0.0000 -0.0000 -0.0000
                                            0.0000 -0.0000 -0.0000  0.0000
   103. (1.99916) CR ( 1) C  36           s(100.00%)p 0.00(  0.00%)
                                            1.0000 -0.0002  0.0000  0.0001  0.0000
                                            0.0003 -0.0000  0.0001  0.0000 -0.0000
                                            0.0000 -0.0000 -0.0000  0.0000
   104. (1.99913) CR ( 1) C  39           s(100.00%)p 0.00(  0.00%)
                                            1.0000 -0.0003  0.0000  0.0004 -0.0000
                                            0.0003  0.0000 -0.0005  0.0000 -0.0000
                                            0.0000  0.0000  0.0000  0.0000
   105. (1.99893) CR ( 1) C  42           s(100.00%)p 0.00(  0.00%)
                                            1.0000 -0.0001  0.0000 -0.0001  0.0000
                                            0.0002 -0.0000  0.0000  0.0000 -0.0000
                                            0.0000 -0.0000  0.0000 -0.0000
   106. (1.99899) CR ( 1) C  44           s(100.00%)p 0.00(  0.00%)
                                            1.0000 -0.0002  0.0000 -0.0001  0.0000
                                           -0.0001  0.0000 -0.0004  0.0000  0.0000
                                            0.0000  0.0000 -0.0000  0.0000
   107. (1.99891) CR ( 1) C  46           s(100.00%)p 0.00(  0.00%)
                                            1.0000  0.0000 -0.0000  0.0001  0.0000
                                           -0.0001 -0.0000  0.0003 -0.0000  0.0000
                                            0.0000  0.0000  0.0000 -0.0000
   108. (1.99910) CR ( 1) C  48           s(100.00%)p 0.00(  0.00%)
                                            1.0000 -0.0002  0.0000  0.0002  0.0000
                                           -0.0005 -0.0000 -0.0003  0.0000  0.0000
                                            0.0000 -0.0000  0.0000  0.0000
   109. (1.99891) CR ( 1) C  51           s(100.00%)p 0.00(  0.00%)
                                            1.0000 -0.0000 -0.0000 -0.0001  0.0000
                                            0.0002 -0.0000 -0.0003  0.0000 -0.0000
                                            0.0000  0.0000 -0.0000  0.0000
   110. (1.99892) CR ( 1) C  53           s(100.00%)p 0.00(  0.00%)
                                            1.0000 -0.0000  0.0000  0.0002 -0.0000
                                           -0.0001  0.0000 -0.0003  0.0000 -0.0000
                                           -0.0000  0.0000  0.0000  0.0000
   111. (1.99931) CR ( 1) C  55           s(100.00%)p 0.00(  0.00%)
                                            1.0000 -0.0000 -0.0000 -0.0001  0.0000
                                           -0.0001  0.0000 -0.0001 -0.0000  0.0000
                                            0.0000 -0.0000  0.0000 -0.0000
   112. (1.99929) CR ( 1) C  59           s(100.00%)p 0.00(  0.00%)
                                            1.0000 -0.0001 -0.0000 -0.0000  0.0000
                                           -0.0002 -0.0000 -0.0001  0.0000  0.0000
                                            0.0000  0.0000  0.0000  0.0000
   113. (1.99932) CR ( 1) C  63           s(100.00%)p 0.00(  0.00%)
                                            1.0000 -0.0001 -0.0000 -0.0002  0.0000
                                            0.0000  0.0000  0.0001  0.0000  0.0000
                                            0.0000 -0.0000  0.0000 -0.0000
   114. (1.99932) CR ( 1) C  67           s(100.00%)p 0.00(  0.00%)
                                            1.0000 -0.0001 -0.0000 -0.0001  0.0000
                                            0.0002  0.0000  0.0000 -0.0000 -0.0000
                                           -0.0000  0.0000  0.0000  0.0000
   115. (1.99928) CR ( 1) C  71           s(100.00%)p 0.00(  0.00%)
                                            1.0000 -0.0002 -0.0000  0.0002  0.0000
                                           -0.0001 -0.0000  0.0002 -0.0000  0.0000
                                           -0.0000  0.0000 -0.0000  0.0000
   116. (1.97077) LP ( 1) O   1           s( 40.73%)p 1.45( 59.23%)d 0.00(  0.03%)
                                            0.0002  0.6382 -0.0026  0.4782 -0.0056
                                           -0.2539  0.0019  0.5469 -0.0025  0.0072
                                           -0.0124  0.0065 -0.0048 -0.0086
   117. (1.94129) LP ( 2) O   1           s(  1.52%)p64.64( 98.43%)d 0.03(  0.05%)
                                            0.0000  0.1234 -0.0026 -0.6675  0.0096
                                            0.3907 -0.0066  0.6212 -0.0070 -0.0067
                                            0.0065 -0.0050  0.0050 -0.0192
   118. (1.97911) LP ( 1) O   3           s( 44.22%)p 1.26( 55.75%)d 0.00(  0.04%)
                                            0.0001  0.6649 -0.0067  0.5633 -0.0059
                                            0.0244  0.0004 -0.4894  0.0066  0.0011
                                            0.0178  0.0010 -0.0071 -0.0011
   119. (1.95414) LP ( 2) O   3           s(  0.12%)p99.99( 99.83%)d 0.43(  0.05%)
                                            0.0000  0.0342  0.0064  0.1358 -0.0043
                                           -0.9777  0.0158  0.1541 -0.0027  0.0174
                                           -0.0005 -0.0137 -0.0011  0.0051
   120. (1.95182) LP ( 1) O   5           s( 29.25%)p 2.42( 70.71%)d 0.00(  0.04%)
                                            0.0002  0.5408  0.0017  0.0817 -0.0026
                                            0.1657  0.0007  0.8204 -0.0012 -0.0012
                                           -0.0011 -0.0083  0.0025 -0.0171
   121. (1.77480) LP ( 2) O   5           s(  0.73%)p99.99( 99.21%)d 0.09(  0.06%)
                                           -0.0000  0.0854  0.0004  0.2751 -0.0006
                                            0.9186  0.0036 -0.2693  0.0009  0.0023
                                           -0.0078 -0.0176  0.0116  0.0106
   122. (1.95849) LP ( 1) O   6           s( 36.55%)p 1.73( 63.41%)d 0.00(  0.04%)
                                            0.0002  0.6045 -0.0049 -0.3049  0.0003
                                           -0.0855  0.0035  0.7306 -0.0036 -0.0029
                                            0.0111  0.0029 -0.0041 -0.0144
   123. (1.92447) LP ( 2) O   6           s(  0.01%)p99.99( 99.94%)d 3.32(  0.04%)
                                            0.0000  0.0115  0.0002 -0.8701  0.0062
                                           -0.2793  0.0016 -0.4054  0.0008 -0.0048
                                            0.0135  0.0042 -0.0060  0.0134
   124. (1.97633) LP ( 1) O   7           s( 41.45%)p 1.41( 58.52%)d 0.00(  0.03%)
                                            0.0001  0.6438 -0.0020 -0.6405  0.0046
                                           -0.4183  0.0024 -0.0061  0.0000 -0.0143
                                           -0.0003  0.0025 -0.0060  0.0088
   125. (1.93700) LP ( 2) O   7           s(  1.00%)p99.31( 98.96%)d 0.04(  0.04%)
                                           -0.0000  0.0997 -0.0055  0.3967 -0.0078
                                           -0.4656  0.0066  0.7843 -0.0115 -0.0032
                                            0.0123  0.0105  0.0125 -0.0026
   126. (1.95971) LP ( 1) O   9           s( 33.37%)p 2.00( 66.60%)d 0.00(  0.03%)
                                            0.0001  0.5776 -0.0020 -0.0154  0.0005
                                            0.2126 -0.0027 -0.7877 -0.0002  0.0005
                                           -0.0039  0.0081 -0.0001 -0.0163
   127. (1.91443) LP ( 2) O   9           s(  3.15%)p30.74( 96.81%)d 0.01(  0.04%)
                                            0.0000  0.1773 -0.0067 -0.9671  0.0086
                                           -0.1442 -0.0002  0.1100 -0.0006  0.0034
                                           -0.0165 -0.0031 -0.0065  0.0049
   128. (1.96332) LP ( 1) O  10           s( 37.61%)p 1.66( 62.35%)d 0.00(  0.04%)
                                            0.0002  0.6132 -0.0044 -0.4551  0.0017
                                           -0.6219  0.0046 -0.1722  0.0013 -0.0153
                                           -0.0052 -0.0045  0.0060  0.0071
   129. (1.92089) LP ( 2) O  10           s(  0.00%)p 1.00( 99.95%)d 0.00(  0.05%)
                                            0.0000  0.0066  0.0017  0.2409  0.0001
                                           -0.4129  0.0017  0.8780 -0.0051 -0.0004
                                            0.0113  0.0131  0.0100  0.0079
   130. (1.95853) LP ( 1) O  11           s( 36.36%)p 1.75( 63.60%)d 0.00(  0.04%)
                                            0.0002  0.6030 -0.0032 -0.6375  0.0023
                                           -0.0724 -0.0000  0.4736 -0.0041 -0.0008
                                            0.0162  0.0032 -0.0110 -0.0002
   131. (1.91770) LP ( 2) O  11           s(  0.01%)p 1.00( 99.95%)d 0.00(  0.05%)
                                            0.0000  0.0074  0.0024 -0.4614  0.0025
                                            0.7178 -0.0029 -0.5208  0.0053  0.0116
                                           -0.0029 -0.0099 -0.0092  0.0120
   132. (1.96886) LP ( 1) O  12           s( 53.31%)p 0.88( 46.67%)d 0.00(  0.02%)
                                            0.0005  0.7300 -0.0106  0.5186 -0.0003
                                           -0.1350  0.0004  0.4238  0.0018  0.0036
                                           -0.0108  0.0025 -0.0063 -0.0019
   133. (1.85843) LP ( 2) O  12           s(  0.61%)p99.99( 99.32%)d 0.13(  0.08%)
                                            0.0001  0.0779 -0.0043  0.4699 -0.0080
                                           -0.3302  0.0047 -0.8143  0.0122  0.0095
                                            0.0116 -0.0001 -0.0074  0.0220
   134. (1.80805) LP ( 1) N  13           s(  1.12%)p87.95( 98.87%)d 0.01(  0.01%)
                                            0.0001  0.1060  0.0009 -0.8322 -0.0059
                                            0.4545  0.0019 -0.2991 -0.0061  0.0026
                                           -0.0006 -0.0018 -0.0064  0.0041
   135. (0.00271) RY*( 1) O   1           s(  1.35%)p70.36( 94.74%)d 2.91(  3.91%)
                                           -0.0000  0.0010  0.1160  0.0068  0.9090
                                           -0.0068 -0.3000 -0.0043 -0.1762  0.1449
                                           -0.1239  0.0063  0.0498  0.0168
   136. (0.00108) RY*( 2) O   1           s(  0.32%)p99.99( 93.52%)d19.28(  6.16%)
                                            0.0000  0.0030  0.0564  0.0029 -0.2436
                                            0.0004 -0.2150 -0.0051 -0.9108 -0.1025
                                            0.0147 -0.1420  0.1001  0.1438
   137. (0.00050) RY*( 3) O   1           s( 82.98%)p 0.16( 13.49%)d 0.04(  3.53%)
                                            0.0000  0.0040  0.9109 -0.0006 -0.0013
                                            0.0053  0.3609 -0.0014 -0.0682 -0.0023
                                            0.0499  0.1262 -0.0066 -0.1299
   138. (0.00018) RY*( 4) O   1           s( 12.38%)p 6.98( 86.49%)d 0.09(  1.13%)
                                            0.0000 -0.0150  0.3516  0.0235 -0.2724
                                            0.0273 -0.8384  0.0130  0.2939  0.0229
                                            0.0037  0.0679  0.0611  0.0492
   139. (0.00005) RY*( 5) O   1           s(  0.88%)p 6.81(  6.01%)d99.99( 93.11%)
   140. (0.00002) RY*( 6) O   1           s(  0.08%)p32.05(  2.50%)d99.99( 97.42%)
   141. (0.00002) RY*( 7) O   1           s(  0.93%)p 1.00(  0.93%)d99.99( 98.13%)
   142. (0.00002) RY*( 8) O   1           s(  0.98%)p 0.89(  0.87%)d99.99( 98.16%)
   143. (0.00001) RY*( 9) O   1           s(  0.14%)p12.23(  1.68%)d99.99( 98.18%)
   144. (0.00369) RY*( 1) H   2           s(100.00%)
                                            0.0149  0.9999
   145. (0.00186) RY*( 1) O   3           s(  4.02%)p22.54( 90.54%)d 1.36(  5.44%)
                                           -0.0000  0.0024  0.2004 -0.0043 -0.2429
                                            0.0129  0.9109 -0.0017 -0.1287 -0.2223
                                            0.0418 -0.0116  0.0526  0.0196
   146. (0.00097) RY*( 2) O   3           s(  3.92%)p19.70( 77.16%)d 4.83( 18.93%)
                                            0.0000 -0.0020  0.1979  0.0034  0.4936
                                            0.0007 -0.0256 -0.0035 -0.7261  0.0276
                                            0.3645  0.0922 -0.0400  0.2135
   147. (0.00020) RY*( 3) O   3           s( 89.36%)p 0.10(  8.86%)d 0.02(  1.78%)
                                            0.0000 -0.0030  0.9453 -0.0015 -0.1114
                                            0.0029 -0.1765 -0.0128  0.2118  0.1227
                                            0.0247  0.0212 -0.0405  0.0056
   148. (0.00006) RY*( 4) O   3           s(  0.01%)p99.99( 93.11%)d99.99(  6.88%)
   149. (0.00002) RY*( 5) O   3           s(  0.12%)p50.59(  6.23%)d99.99( 93.65%)
   150. (0.00001) RY*( 6) O   3           s(  1.67%)p 8.57( 14.32%)d50.27( 84.01%)
   151. (0.00000) RY*( 7) O   3           s(  0.19%)p 4.71(  0.90%)d99.99( 98.91%)
   152. (0.00000) RY*( 8) O   3           s(  0.54%)p12.03(  6.48%)d99.99( 92.98%)
   153. (0.00000) RY*( 9) O   3           s(  0.18%)p14.40(  2.66%)d99.99( 97.16%)
   154. (0.00276) RY*( 1) H   4           s(100.00%)
                                            0.0128  0.9999
   155. (0.00334) RY*( 1) O   5           s( 10.03%)p 8.84( 88.62%)d 0.13(  1.35%)
                                           -0.0000  0.0100  0.3165 -0.0075 -0.2605
                                           -0.0006  0.0088 -0.0067 -0.9045  0.0579
                                            0.0483 -0.0121 -0.0295  0.0826
   156. (0.00224) RY*( 2) O   5           s( 72.97%)p 0.32( 23.09%)d 0.05(  3.94%)
                                           -0.0000 -0.0091  0.8542 -0.0049  0.0208
                                           -0.0001  0.3929  0.0009  0.2757 -0.0754
                                           -0.0096 -0.0537  0.0998 -0.1441
   157. (0.00167) RY*( 3) O   5           s( 10.14%)p 8.72( 88.43%)d 0.14(  1.42%)
                                           -0.0000 -0.0003  0.3185 -0.0007 -0.3961
                                            0.0022 -0.8237 -0.0018  0.2211  0.1119
                                            0.0055 -0.0029  0.0213 -0.0351
   158. (0.00053) RY*( 4) O   5           s(  2.93%)p24.05( 70.46%)d 9.08( 26.61%)
                                            0.0000 -0.0038  0.1711  0.0067  0.7586
                                            0.0011 -0.3336  0.0033 -0.1337 -0.0201
                                            0.4839 -0.1656  0.0533  0.0354
   159. (0.00016) RY*( 5) O   5           s(  0.10%)p17.98(  1.84%)d99.99( 98.06%)
                                           -0.0000 -0.0024  0.0319 -0.0102 -0.0024
                                            0.0114 -0.1274 -0.0011 -0.0437 -0.8888
                                           -0.0866  0.0177 -0.4217 -0.0699
   160. (0.00006) RY*( 6) O   5           s(  0.25%)p77.71( 19.64%)d99.99( 80.10%)
   161. (0.00003) RY*( 7) O   5           s(  1.52%)p 4.11(  6.25%)d60.68( 92.23%)
   162. (0.00002) RY*( 8) O   5           s(  1.68%)p 0.95(  1.59%)d57.68( 96.73%)
   163. (0.00001) RY*( 9) O   5           s(  0.39%)p 0.67(  0.27%)d99.99( 99.34%)
   164. (0.00321) RY*( 1) O   6           s(  3.45%)p27.42( 94.48%)d 0.60(  2.07%)
                                            0.0000 -0.0007  0.1856 -0.0026 -0.8790
                                           -0.0046 -0.3469  0.0001 -0.2275 -0.0184
                                            0.0821  0.0324 -0.1010  0.0489
   165. (0.00248) RY*( 2) O   6           s( 29.36%)p 2.09( 61.51%)d 0.31(  9.13%)
                                            0.0000 -0.0056  0.5418 -0.0012  0.0143
                                           -0.0071 -0.2177  0.0051  0.7533 -0.0921
                                            0.0388  0.0003 -0.1472 -0.2442
   166. (0.00036) RY*( 3) O   6           s(  0.39%)p99.99( 71.29%)d72.03( 28.32%)
                                           -0.0000  0.0111  0.0617  0.0013  0.3498
                                            0.0011 -0.7425 -0.0027 -0.1980  0.3313
                                            0.1157 -0.3893  0.0175  0.0905
   167. (0.00021) RY*( 4) O   6           s( 34.03%)p 0.55( 18.78%)d 1.39( 47.19%)
                                           -0.0000  0.0014  0.5834  0.0017  0.1973
                                            0.0087  0.0334  0.0020 -0.3843 -0.5538
                                            0.1375  0.0107  0.3694  0.0987
   168. (0.00018) RY*( 5) O   6           s( 18.37%)p 0.65( 12.01%)d 3.79( 69.61%)
                                           -0.0000  0.0003  0.4286 -0.0034  0.1756
                                            0.0094  0.0538  0.0018 -0.2937  0.4443
                                           -0.2351  0.5679 -0.3476  0.0121
   169. (0.00007) RY*( 6) O   6           s( 14.11%)p 1.98( 27.89%)d 4.11( 58.00%)
   170. (0.00005) RY*( 7) O   6           s(  0.03%)p99.99(  8.07%)d99.99( 91.90%)
   171. (0.00001) RY*( 8) O   6           s(  0.28%)p 3.16(  0.87%)d99.99( 98.85%)
   172. (0.00002) RY*( 9) O   6           s(  0.00%)p 1.00(  5.29%)d17.90( 94.71%)
   173. (0.00259) RY*( 1) O   7           s(  1.80%)p52.45( 94.40%)d 2.11(  3.80%)
                                            0.0000  0.0018  0.1342  0.0051  0.5615
                                           -0.0036 -0.3387  0.0114  0.7168  0.0804
                                            0.0643  0.1193  0.0929  0.0671
   174. (0.00168) RY*( 2) O   7           s(  4.86%)p17.43( 84.68%)d 2.15( 10.46%)
                                           -0.0000 -0.0009  0.2204 -0.0003 -0.7611
                                           -0.0017 -0.3268  0.0011  0.4010 -0.2269
                                           -0.1433  0.1446  0.0318  0.1034
   175. (0.00066) RY*( 3) O   7           s( 85.33%)p 0.17( 14.13%)d 0.01(  0.54%)
                                            0.0000  0.0027  0.9238  0.0008  0.0902
                                            0.0024  0.3603  0.0059 -0.0571 -0.0230
                                           -0.0483 -0.0465 -0.0182  0.0075
   176. (0.00013) RY*( 4) O   7           s(  5.68%)p15.37( 87.30%)d 1.24(  7.03%)
                                            0.0000 -0.0170  0.2377 -0.0297  0.1695
                                            0.0158 -0.7435  0.0257 -0.5382 -0.1045
                                           -0.1124  0.0350  0.2123 -0.0205
   177. (0.00005) RY*( 5) O   7           s(  0.15%)p15.79(  2.40%)d99.99( 97.45%)
   178. (0.00001) RY*( 6) O   7           s(  0.78%)p 2.36(  1.85%)d99.99( 97.37%)
   179. (0.00001) RY*( 7) O   7           s(  0.88%)p 6.68(  5.90%)d99.99( 93.21%)
   180. (0.00002) RY*( 8) O   7           s(  0.34%)p15.69(  5.40%)d99.99( 94.26%)
   181. (0.00001) RY*( 9) O   7           s(  0.19%)p21.40(  4.17%)d99.99( 95.64%)
   182. (0.00360) RY*( 1) H   8           s(100.00%)
                                            0.0137  0.9999
   183. (0.00320) RY*( 1) O   9           s(  2.75%)p34.45( 94.60%)d 0.97(  2.65%)
                                            0.0000 -0.0060  0.1656  0.0018  0.6915
                                            0.0058  0.2880 -0.0005 -0.6203  0.0209
                                            0.0563  0.0577 -0.0385 -0.1346
   184. (0.00201) RY*( 2) O   9           s( 26.19%)p 2.41( 63.10%)d 0.41( 10.70%)
                                            0.0000 -0.0046  0.5118 -0.0073 -0.6293
                                            0.0032  0.2860 -0.0000 -0.3913 -0.0181
                                           -0.1573  0.1152 -0.2188 -0.1442
   185. (0.00040) RY*( 3) O   9           s( 56.01%)p 0.69( 38.83%)d 0.09(  5.16%)
                                           -0.0000  0.0056  0.7484 -0.0048  0.2481
                                           -0.0035  0.1860 -0.0019  0.5405 -0.0613
                                            0.1121 -0.0409  0.1678  0.0737
   186. (0.00029) RY*( 4) O   9           s(  7.08%)p 6.68( 47.32%)d 6.44( 45.60%)
                                            0.0000 -0.0094  0.2659 -0.0027  0.0807
                                           -0.0060 -0.6715 -0.0041 -0.1254  0.0716
                                            0.0101  0.6402 -0.0657  0.1914
   187. (0.00021) RY*( 5) O   9           s(  0.95%)p 1.25(  1.19%)d99.99( 97.85%)
                                            0.0000 -0.0009  0.0977  0.0020  0.0223
                                            0.0033 -0.0961 -0.0034  0.0465  0.8360
                                            0.1866 -0.2794 -0.4078  0.0199
   188. (0.00009) RY*( 6) O   9           s(  5.72%)p 6.04( 34.56%)d10.44( 59.72%)
   189. (0.00005) RY*( 7) O   9           s(  0.82%)p13.31( 10.93%)d99.99( 88.25%)
   190. (0.00002) RY*( 8) O   9           s(  0.08%)p34.53(  2.93%)d99.99( 96.98%)
   191. (0.00001) RY*( 9) O   9           s(  0.41%)p16.43(  6.71%)d99.99( 92.88%)
   192. (0.00307) RY*( 1) O  10           s(  0.00%)p 1.00( 97.66%)d 0.02(  2.34%)
                                            0.0000 -0.0013  0.0045  0.0013  0.1781
                                           -0.0029 -0.3884  0.0005  0.8911 -0.0257
                                            0.0928  0.0983  0.0624  0.0241
   193. (0.00252) RY*( 2) O  10           s( 25.76%)p 2.48( 63.99%)d 0.40( 10.25%)
                                            0.0000 -0.0069  0.5075  0.0013 -0.2996
                                           -0.0085 -0.6994 -0.0047 -0.2469 -0.2573
                                           -0.1657  0.0340  0.0855 -0.0193
   194. (0.00031) RY*( 3) O  10           s(  0.15%)p99.99( 65.55%)d99.99( 34.30%)
                                           -0.0000  0.0093  0.0375  0.0027  0.7186
                                            0.0022 -0.2688 -0.0007 -0.2584 -0.0045
                                            0.0871  0.1661 -0.5119  0.2140
   195. (0.00022) RY*( 4) O  10           s( 59.62%)p 0.32( 19.26%)d 0.35( 21.12%)
                                           -0.0000  0.0016  0.7721 -0.0088  0.2622
                                            0.0034  0.3408 -0.0010  0.0877  0.3274
                                           -0.0765 -0.0088  0.2573  0.1785
   196. (0.00018) RY*( 5) O  10           s(  8.93%)p 0.35(  3.12%)d 9.85( 87.95%)
                                            0.0000  0.0010  0.2989  0.0030  0.0870
                                           -0.0054  0.1515 -0.0015  0.0256 -0.3390
                                            0.5610 -0.1636 -0.1659 -0.6289
   197. (0.00008) RY*( 6) O  10           s(  5.10%)p 6.24( 31.81%)d12.37( 63.09%)
   198. (0.00002) RY*( 7) O  10           s(  0.28%)p12.55(  3.49%)d99.99( 96.23%)
   199. (0.00001) RY*( 8) O  10           s(  0.17%)p23.10(  3.94%)d99.99( 95.89%)
   200. (0.00001) RY*( 9) O  10           s(  0.00%)p 1.00( 11.39%)d 7.78( 88.61%)
   201. (0.00291) RY*( 1) O  11           s(  3.12%)p30.30( 94.47%)d 0.77(  2.42%)
                                           -0.0000  0.0005  0.1766  0.0012  0.3610
                                           -0.0013 -0.5935  0.0041  0.6798 -0.0684
                                            0.0573  0.1036  0.0393 -0.0625
   202. (0.00246) RY*( 2) O  11           s( 23.54%)p 2.87( 67.66%)d 0.37(  8.80%)
                                            0.0000 -0.0072  0.4851 -0.0014 -0.6624
                                            0.0018  0.2432  0.0076  0.4227  0.1063
                                            0.1686  0.1586 -0.1457  0.0431
   203. (0.00032) RY*( 3) O  11           s(  0.28%)p99.99( 62.59%)d99.99( 37.13%)
                                           -0.0000  0.0094  0.0518  0.0030  0.3791
                                           -0.0014  0.6068  0.0008  0.3377 -0.3637
                                           -0.1914 -0.0334  0.0501  0.4459
   204. (0.00021) RY*( 4) O  11           s( 27.78%)p 0.40( 11.25%)d 2.19( 60.97%)
                                           -0.0000 -0.0003  0.5271 -0.0022  0.2248
                                           -0.0078 -0.0116 -0.0033 -0.2485  0.2652
                                            0.4030 -0.1987  0.5153  0.2681
   205. (0.00015) RY*( 5) O  11           s( 40.69%)p 0.34( 13.81%)d 1.12( 45.50%)
                                           -0.0000  0.0028  0.6379  0.0021  0.2761
                                           -0.0012  0.0291  0.0021 -0.2470 -0.0452
                                           -0.3657 -0.1034 -0.4599 -0.3114
   206. (0.00008) RY*( 6) O  11           s(  2.14%)p12.88( 27.56%)d32.87( 70.30%)
   207. (0.00005) RY*( 7) O  11           s(  0.01%)p 1.00( 17.73%)d 4.64( 82.27%)
   208. (0.00001) RY*( 8) O  11           s(  0.68%)p 1.65(  1.12%)d99.99( 98.20%)
   209. (0.00001) RY*( 9) O  11           s(  1.79%)p 2.25(  4.03%)d52.65( 94.18%)
   210. (0.00226) RY*( 1) O  12           s(  0.00%)p 1.00( 98.65%)d 0.01(  1.35%)
                                           -0.0000  0.0038  0.0035  0.0053  0.3951
                                           -0.0048 -0.2277 -0.0092 -0.8823  0.0405
                                            0.0554 -0.0002 -0.0313  0.0882
   211. (0.00074) RY*( 2) O  12           s(  0.54%)p99.99( 97.49%)d 3.62(  1.96%)
                                            0.0000 -0.0001  0.0736  0.0059 -0.3594
                                            0.0113 -0.9164 -0.0018  0.0769  0.1039
                                           -0.0382  0.0114  0.0835  0.0165
   212. (0.00044) RY*( 3) O  12           s( 94.12%)p 0.02(  1.70%)d 0.04(  4.18%)
                                           -0.0000 -0.0038  0.9701  0.0145 -0.0629
                                           -0.0069  0.0991  0.0053 -0.0544 -0.0082
                                           -0.1685  0.0799 -0.0740  0.0387
   213. (0.00012) RY*( 4) O  12           s(  1.41%)p69.26( 97.48%)d 0.79(  1.12%)
                                            0.0000  0.0136  0.1179 -0.0100  0.8310
                                            0.0042 -0.2759 -0.0067  0.4560  0.0599
                                            0.0748  0.0030 -0.0233  0.0378
   214. (0.00004) RY*( 5) O  12           s(  3.18%)p 0.37(  1.19%)d30.03( 95.62%)
   215. (0.00001) RY*( 6) O  12           s(  0.23%)p 6.50(  1.46%)d99.99( 98.31%)
   216. (0.00001) RY*( 7) O  12           s(  0.01%)p13.11(  0.18%)d99.99( 99.80%)
   217. (0.00001) RY*( 8) O  12           s(  0.45%)p 2.20(  0.99%)d99.99( 98.57%)
   218. (0.00001) RY*( 9) O  12           s(  0.05%)p24.42(  1.18%)d99.99( 98.77%)
   219. (0.00669) RY*( 1) N  13           s(  4.54%)p20.96( 95.17%)d 0.06(  0.29%)
                                           -0.0000 -0.0028  0.2131 -0.0058  0.8134
                                            0.0012 -0.3517 -0.0088  0.4079  0.0497
                                           -0.0033  0.0194  0.0074 -0.0037
   220. (0.00247) RY*( 2) N  13           s( 36.50%)p 1.56( 56.99%)d 0.18(  6.51%)
                                           -0.0000  0.0091  0.6041 -0.0018 -0.4272
                                           -0.0074  0.0780 -0.0051  0.6174 -0.0916
                                           -0.1167 -0.0795  0.0978  0.1651
   221. (0.00076) RY*( 3) N  13           s( 28.38%)p 1.76( 49.87%)d 0.77( 21.75%)
                                            0.0000 -0.0011  0.5327  0.0049  0.2484
                                            0.0081  0.6065  0.0036 -0.2629  0.0351
                                            0.3255  0.2547 -0.1579 -0.1433
   222. (0.00058) RY*( 4) N  13           s( 26.67%)p 2.31( 61.59%)d 0.44( 11.74%)
                                            0.0000 -0.0111  0.5164 -0.0078 -0.1641
                                           -0.0129 -0.6063  0.0077 -0.4702  0.0349
                                           -0.1340 -0.0259 -0.1071 -0.2933
   223. (0.00050) RY*( 5) N  13           s(  0.64%)p10.03(  6.39%)d99.99( 92.97%)
                                           -0.0000  0.0011  0.0798 -0.0042  0.1064
                                           -0.0132  0.2158 -0.0032 -0.0763  0.3744
                                           -0.0418 -0.8662  0.1253 -0.1477
   224. (0.00028) RY*( 6) N  13           s(  0.00%)p 1.00( 11.37%)d 7.80( 88.63%)
                                            0.0000 -0.0026  0.0045 -0.0013  0.1536
                                            0.0035  0.2959  0.0028 -0.0502 -0.1619
                                           -0.8798  0.1228  0.0609 -0.2592
   225. (0.00021) RY*( 7) N  13           s(  0.66%)p 4.08(  2.70%)d99.99( 96.63%)
                                           -0.0000  0.0015  0.0814 -0.0065  0.0251
                                           -0.0039 -0.0210 -0.0033 -0.1610  0.1928
                                            0.0460  0.2234  0.9337  0.0722
   226. (0.00016) RY*( 8) N  13           s(  2.54%)p 6.18( 15.68%)d32.25( 81.79%)
                                           -0.0000 -0.0061  0.1591  0.0093  0.1718
                                            0.0025  0.0072 -0.0110 -0.3564 -0.3830
                                           -0.1359 -0.2227 -0.0007  0.7766
   227. (0.00005) RY*( 9) N  13           s(  0.13%)p 2.34(  0.29%)d99.99( 99.58%)
   228. (0.00739) RY*( 1) C  14           s(  0.26%)p99.99( 97.69%)d 8.04(  2.05%)
                                            0.0000 -0.0038  0.0504  0.0148  0.7090
                                           -0.0048 -0.1760  0.0304  0.6649  0.0288
                                            0.0519  0.0968  0.0312 -0.0816
   229. (0.00447) RY*( 2) C  14           s(  3.43%)p27.80( 95.39%)d 0.34(  1.17%)
                                           -0.0000  0.0215  0.1840 -0.0197  0.5894
                                            0.0195 -0.3131  0.0020 -0.7126  0.0254
                                            0.0314 -0.0667 -0.0722  0.0211
   230. (0.00394) RY*( 3) C  14           s(  3.05%)p30.81( 93.80%)d 1.03(  3.15%)
                                           -0.0000  0.0279  0.1722  0.0092  0.3077
                                           -0.0082  0.9142 -0.0073 -0.0864  0.1215
                                            0.0126 -0.1283  0.0100  0.0047
   231. (0.00187) RY*( 4) C  14           s( 91.83%)p 0.06(  5.49%)d 0.03(  2.68%)
                                            0.0000 -0.0106  0.9582 -0.0001 -0.1938
                                           -0.0093 -0.0797 -0.0043  0.1044 -0.1377
                                            0.0020  0.0554  0.0627 -0.0283
   232. (0.00032) RY*( 5) C  14           s(  0.30%)p 1.27(  0.38%)d99.99( 99.33%)
                                           -0.0000  0.0016  0.0544  0.0075 -0.0181
                                           -0.0022  0.0508  0.0037 -0.0278  0.3770
                                           -0.0974  0.7343 -0.4526  0.3126
   233. (0.00017) RY*( 6) C  14           s(  0.01%)p63.78(  0.71%)d99.99( 99.28%)
                                           -0.0000 -0.0027  0.0102  0.0150 -0.0431
                                           -0.0139  0.0202 -0.0140  0.0647 -0.2226
                                            0.5068 -0.2151 -0.7762 -0.1941
   234. (0.00009) RY*( 7) C  14           s(  0.26%)p 9.40(  2.48%)d99.99( 97.25%)
   235. (0.00007) RY*( 8) C  14           s(  0.07%)p18.93(  1.26%)d99.99( 98.67%)
   236. (0.00004) RY*( 9) C  14           s(  0.94%)p 3.01(  2.83%)d99.99( 96.23%)
   237. (0.00437) RY*( 1) H  15           s(100.00%)
                                            0.0052  1.0000
   238. (0.00329) RY*( 1) H  16           s(100.00%)
                                            0.0031  1.0000
   239. (0.00552) RY*( 1) C  17           s(  0.04%)p99.99( 97.33%)d65.18(  2.63%)
                                            0.0000 -0.0069  0.0188 -0.0088 -0.6853
                                           -0.0004  0.5364 -0.0154  0.4643 -0.0655
                                           -0.0616  0.0353 -0.1027 -0.0800
   240. (0.00476) RY*( 2) C  17           s(  3.17%)p29.51( 93.50%)d 1.05(  3.33%)
                                           -0.0000  0.0010  0.1780  0.0198  0.6926
                                            0.0045  0.5357 -0.0165  0.4094 -0.1102
                                            0.0562  0.0349  0.1274 -0.0227
   241. (0.00360) RY*( 3) C  17           s(  2.75%)p33.78( 92.78%)d 1.63(  4.48%)
                                           -0.0000  0.0222  0.1642  0.0033  0.0168
                                           -0.0180 -0.6195 -0.0081  0.7371  0.0916
                                           -0.0087 -0.1404  0.0129 -0.1282
   242. (0.00137) RY*( 4) C  17           s( 91.59%)p 0.06(  5.69%)d 0.03(  2.72%)
                                            0.0000 -0.0049  0.9570  0.0041 -0.1235
                                           -0.0055 -0.0240  0.0074 -0.2024 -0.0107
                                           -0.0241  0.1568  0.0425 -0.0116
   243. (0.00056) RY*( 5) C  17           s(  1.41%)p 0.21(  0.29%)d69.62( 98.30%)
                                           -0.0000 -0.0040  0.1188  0.0011 -0.0405
                                            0.0022  0.0074 -0.0110 -0.0331 -0.4737
                                            0.3888 -0.6911 -0.2121  0.2912
   244. (0.00042) RY*( 6) C  17           s(  0.01%)p 1.00(  2.36%)d41.40( 97.63%)
                                            0.0000 -0.0040  0.0076  0.0007 -0.0198
                                            0.0009  0.0470  0.0170 -0.1438 -0.1954
                                           -0.4326 -0.4769  0.4106 -0.5958
   245. (0.00039) RY*( 7) C  17           s(  0.01%)p 1.00(  1.29%)d76.39( 98.70%)
                                            0.0000 -0.0049  0.0073  0.0049 -0.0085
                                           -0.0074  0.0698  0.0160 -0.0874  0.3083
                                            0.6963 -0.0413 -0.1160 -0.6260
   246. (0.00024) RY*( 8) C  17           s(  1.07%)p 3.61(  3.87%)d88.55( 95.05%)
                                            0.0000 -0.0037  0.1035 -0.0057  0.0858
                                           -0.0186  0.1731 -0.0082 -0.0310  0.7116
                                           -0.2927 -0.4721 -0.3395  0.1425
   247. (0.00017) RY*( 9) C  17           s(  0.01%)p 1.00(  3.01%)d32.22( 96.99%)
                                            0.0000  0.0011  0.0070 -0.0175  0.1592
                                            0.0071 -0.0567  0.0111 -0.0327 -0.3325
                                           -0.2887  0.1533 -0.7929 -0.3519
   248. (0.00633) RY*( 1) C  18           s(  0.38%)p99.99( 95.81%)d10.00(  3.81%)
                                           -0.0000  0.0004  0.0617  0.0115  0.3275
                                            0.0325  0.9122  0.0033  0.1323  0.1303
                                            0.0141 -0.1212  0.0786  0.0050
   249. (0.00287) RY*( 2) C  18           s( 13.03%)p 5.19( 67.66%)d 1.48( 19.30%)
                                           -0.0000  0.0085  0.3609  0.0046  0.4726
                                           -0.0006 -0.0796  0.0246 -0.6680  0.0250
                                           -0.3242  0.1528  0.0628 -0.2449
   250. (0.00220) RY*( 3) C  18           s( 12.03%)p 6.39( 76.86%)d 0.92( 11.11%)
                                            0.0000 -0.0073  0.3468 -0.0141 -0.6537
                                           -0.0023  0.2716  0.0309 -0.5161  0.0144
                                            0.1804 -0.1088 -0.0703  0.2482
   251. (0.00169) RY*( 4) C  18           s( 52.04%)p 0.45( 23.23%)d 0.48( 24.73%)
                                            0.0000 -0.0010  0.7214 -0.0189  0.2959
                                            0.0095 -0.2252 -0.0089  0.3057  0.0229
                                            0.3136 -0.2081 -0.1343  0.2951
   252. (0.00042) RY*( 5) C  18           s(  0.56%)p 1.48(  0.83%)d99.99( 98.60%)
                                            0.0000 -0.0023  0.0750  0.0025 -0.0410
                                            0.0119 -0.0305  0.0088  0.0741  0.4913
                                            0.0864  0.6446  0.4805  0.3012
   253. (0.00036) RY*( 6) C  18           s(  0.50%)p 7.09(  3.53%)d99.99( 95.97%)
                                            0.0000 -0.0055  0.0703 -0.0029 -0.0837
                                           -0.0067  0.0289  0.0259  0.1634  0.0669
                                           -0.7969  0.0146 -0.2906  0.4854
   254. (0.00024) RY*( 7) C  18           s( 18.33%)p 1.38( 25.35%)d 3.07( 56.31%)
                                            0.0000 -0.0062  0.4281  0.0094 -0.3365
                                           -0.0060  0.1126 -0.0269  0.3560 -0.0484
                                           -0.1740  0.3517 -0.1445 -0.6213
   255. (0.00007) RY*( 8) C  18           s(  1.62%)p 3.62(  5.87%)d57.02( 92.51%)
   256. (0.00002) RY*( 9) C  18           s(  1.49%)p 0.78(  1.17%)d65.44( 97.35%)
   257. (0.00270) RY*( 1) H  19           s(100.00%)
                                            0.0029  1.0000
   258. (0.00216) RY*( 1) H  20           s(100.00%)
                                            0.0033  1.0000
   259. (0.00748) RY*( 1) C  21           s(  1.73%)p53.64( 93.04%)d 3.01(  5.23%)
                                           -0.0000 -0.0347  0.1271  0.0383 -0.7953
                                           -0.0141 -0.4270  0.0113  0.3373 -0.0497
                                           -0.0204 -0.0498 -0.1885  0.1067
   260. (0.00488) RY*( 2) C  21           s( 29.11%)p 1.88( 54.79%)d 0.55( 16.10%)
                                           -0.0000 -0.0399  0.5381  0.0354 -0.3199
                                            0.0133  0.2676 -0.0301 -0.6096  0.0146
                                            0.1742  0.3459 -0.1011 -0.0247
   261. (0.00355) RY*( 3) C  21           s( 25.63%)p 2.23( 57.25%)d 0.67( 17.12%)
                                            0.0000  0.0110  0.5061 -0.0017  0.3904
                                            0.0218 -0.6469  0.0069  0.0327 -0.1038
                                            0.2510  0.0979  0.2645  0.1340
   262. (0.00253) RY*( 4) C  21           s( 19.42%)p 2.99( 57.98%)d 1.16( 22.60%)
                                           -0.0000  0.0122  0.4405  0.0433 -0.0318
                                            0.0235  0.4719  0.0240  0.5942  0.2854
                                            0.2066 -0.0752  0.2862 -0.1195
   263. (0.00129) RY*( 5) C  21           s(  6.26%)p 1.62( 10.15%)d13.36( 83.59%)
                                           -0.0000  0.0121  0.2498  0.0197  0.2886
                                            0.0056 -0.0904  0.0168  0.0966  0.4485
                                           -0.1499 -0.0551 -0.7795 -0.0398
   264. (0.00072) RY*( 6) C  21           s( 13.38%)p 0.05(  0.68%)d 6.42( 85.93%)
                                           -0.0000 -0.0022  0.3658  0.0042 -0.0023
                                            0.0032 -0.0238  0.0025 -0.0790 -0.1893
                                           -0.7825 -0.2597  0.1863 -0.3303
   265. (0.00032) RY*( 7) C  21           s(  1.17%)p11.54( 13.47%)d73.16( 85.37%)
                                            0.0000  0.0260  0.1048 -0.0208  0.1368
                                           -0.0099  0.1877 -0.0028  0.2832 -0.7911
                                            0.1382  0.1602 -0.3863 -0.1843
   266. (0.00021) RY*( 8) C  21           s(  2.03%)p 3.30(  6.69%)d45.01( 91.28%)
                                           -0.0000  0.0121  0.1419 -0.0073  0.0654
                                           -0.0301  0.2383 -0.0022  0.0697 -0.1400
                                           -0.2960 -0.0050 -0.0187  0.8973
   267. (0.00008) RY*( 9) C  21           s(  1.42%)p 4.39(  6.25%)d64.89( 92.33%)
   268. (0.00304) RY*( 1) H  22           s(100.00%)
                                            0.0076  1.0000
   269. (0.02230) RY*( 1) C  23           s( 23.62%)p 3.22( 75.96%)d 0.02(  0.42%)
                                            0.0000  0.0687  0.4811  0.0356 -0.6246
                                           -0.0039  0.1524  0.0537 -0.5848  0.0330
                                           -0.0227  0.0219 -0.0171  0.0432
   270. (0.01251) RY*( 2) C  23           s(  0.44%)p99.99( 71.25%)d64.48( 28.31%)
                                            0.0000  0.0352  0.0561 -0.0299  0.5166
                                            0.0204 -0.3651  0.0471 -0.5557  0.2181
                                            0.2097 -0.0033 -0.1919  0.3934
   271. (0.00568) RY*( 3) C  23           s(  0.17%)p77.07( 13.26%)d99.99( 86.57%)
                                           -0.0000 -0.0037  0.0413 -0.0262 -0.1173
                                           -0.0656 -0.3198  0.0150  0.1063  0.6435
                                           -0.1248  0.1667  0.6385  0.0241
   272. (0.00387) RY*( 4) C  23           s( 53.11%)p 0.44( 23.58%)d 0.44( 23.31%)
                                            0.0000 -0.0101  0.7287  0.0285  0.2766
                                           -0.0058 -0.3349  0.0408  0.2113 -0.2369
                                           -0.2795  0.2069 -0.0610 -0.2289
   273. (0.00357) RY*( 5) C  23           s( 11.23%)p 5.39( 60.56%)d 2.51( 28.21%)
                                            0.0000 -0.0089  0.3349  0.0215  0.3140
                                            0.0195  0.6911  0.0248  0.1672  0.3043
                                           -0.1850 -0.1476  0.0385  0.3633
   274. (0.00330) RY*( 6) C  23           s(  6.12%)p 6.04( 36.97%)d 9.30( 56.91%)
                                           -0.0000 -0.0167  0.2468 -0.0195 -0.3006
                                            0.0043 -0.1838  0.0241  0.4945  0.1208
                                            0.5853 -0.0070 -0.2664  0.3755
   275. (0.00139) RY*( 7) C  23           s(  5.27%)p 1.06(  5.60%)d16.91( 89.13%)
                                           -0.0000 -0.0037  0.2295 -0.0311  0.1981
                                            0.0209  0.0875  0.0033 -0.0879 -0.0482
                                            0.5580 -0.4977  0.3844 -0.4267
   276. (0.00017) RY*( 8) C  23           s(  0.00%)p 1.00( 13.59%)d 6.36( 86.41%)
                                            0.0000  0.0014  0.0053  0.0115 -0.1478
                                            0.0189 -0.3280 -0.0003  0.0772 -0.1121
                                           -0.3993 -0.7832  0.0266  0.2792
   277. (0.00005) RY*( 9) C  23           s(  0.10%)p 2.71(  0.27%)d99.99( 99.63%)
   278. (0.00553) RY*( 1) C  24           s(  4.42%)p20.60( 90.98%)d 1.04(  4.61%)
                                           -0.0000  0.0269  0.2084 -0.0060 -0.1891
                                           -0.0307 -0.6369  0.0273  0.6831  0.0946
                                           -0.0768 -0.0948 -0.0846 -0.1228
   279. (0.00291) RY*( 2) C  24           s(  3.06%)p30.64( 93.86%)d 1.00(  3.07%)
                                            0.0000 -0.0097  0.1748  0.0249 -0.5105
                                           -0.0055  0.6953 -0.0028  0.4403 -0.0737
                                           -0.1294 -0.0028  0.0441 -0.0812
   280. (0.00146) RY*( 3) C  24           s(  0.12%)p99.99( 85.10%)d99.99( 14.77%)
                                           -0.0000  0.0230  0.0267  0.0114 -0.7783
                                           -0.0059 -0.2453 -0.0061 -0.4299  0.1423
                                            0.0293  0.1802 -0.2087  0.2250
   281. (0.00106) RY*( 4) C  24           s( 80.02%)p 0.09(  6.83%)d 0.16( 13.15%)
                                            0.0000 -0.0009  0.8946 -0.0003  0.0793
                                            0.0083 -0.0607  0.0054 -0.2412 -0.3125
                                           -0.0153  0.0079  0.1830  0.0048
   282. (0.00031) RY*( 5) C  24           s(  0.06%)p20.76(  1.30%)d99.99( 98.64%)
                                           -0.0000  0.0005  0.0250  0.0063 -0.1028
                                           -0.0051  0.0446 -0.0025  0.0195 -0.1364
                                            0.8785 -0.3694 -0.1761 -0.1691
   283. (0.00012) RY*( 6) C  24           s(  0.01%)p99.99(  1.98%)d99.99( 98.01%)
                                           -0.0000 -0.0052  0.0099 -0.0240  0.1281
                                            0.0088  0.0473  0.0058  0.0217 -0.4530
                                           -0.1940  0.0917 -0.8536 -0.0162
   284. (0.00010) RY*( 7) C  24           s(  6.13%)p 2.17( 13.27%)d13.15( 80.60%)
                                           -0.0000 -0.0117  0.2473 -0.0103  0.2362
                                           -0.0033  0.1494 -0.0137  0.2331  0.4347
                                            0.2993  0.3673 -0.2177  0.5876
   285. (0.00005) RY*( 8) C  24           s(  5.97%)p 1.07(  6.42%)d14.67( 87.61%)
   286. (0.00002) RY*( 9) C  24           s(  0.35%)p 0.85(  0.30%)d99.99( 99.36%)
   287. (0.00312) RY*( 1) H  25           s(100.00%)
                                            0.0044  1.0000
   288. (0.00172) RY*( 1) H  26           s(100.00%)
                                            0.0021  1.0000
   289. (0.01106) RY*( 1) C  27           s( 10.18%)p 8.71( 88.67%)d 0.11(  1.15%)
                                            0.0000 -0.0549  0.3142 -0.0218 -0.0455
                                            0.0115 -0.2917 -0.0142  0.8937 -0.0266
                                           -0.0575  0.0461  0.0136 -0.0721
   290. (0.00818) RY*( 2) C  27           s(  0.39%)p99.99( 96.46%)d 8.03(  3.15%)
                                           -0.0000  0.0105  0.0617  0.0087 -0.2859
                                           -0.0193  0.9029 -0.0167  0.2587 -0.0593
                                            0.1361  0.0300 -0.0421 -0.0824
   291. (0.00465) RY*( 3) C  27           s( 14.88%)p 5.38( 80.10%)d 0.34(  5.02%)
                                           -0.0000 -0.0026  0.3857  0.0071  0.8551
                                            0.0205  0.2624 -0.0228  0.0082  0.1337
                                           -0.0272 -0.1643 -0.0486  0.0467
   292. (0.00261) RY*( 4) C  27           s( 52.21%)p 0.35( 18.46%)d 0.56( 29.33%)
                                           -0.0000  0.0112  0.7225 -0.0062 -0.3245
                                           -0.0128 -0.0301 -0.0108 -0.2794  0.4045
                                           -0.0258  0.2140  0.2807  0.0666
   293. (0.00191) RY*( 5) C  27           s(  9.18%)p 0.50(  4.64%)d 9.39( 86.18%)
                                           -0.0000  0.0016  0.3030 -0.0019 -0.0151
                                           -0.0039 -0.0851 -0.0228 -0.1959 -0.3132
                                            0.0255  0.2243 -0.5730 -0.6200
   294. (0.00144) RY*( 6) C  27           s(  0.48%)p 5.24(  2.50%)d99.99( 97.02%)
                                            0.0000  0.0002  0.0691  0.0199  0.1100
                                           -0.0147 -0.1104  0.0070 -0.0081 -0.2382
                                            0.9138  0.1710  0.2082  0.0760
   295. (0.00114) RY*( 7) C  27           s( 12.17%)p 0.27(  3.24%)d 6.95( 84.59%)
                                           -0.0000  0.0053  0.3488 -0.0055 -0.1386
                                            0.0223 -0.0057 -0.0080 -0.1121 -0.7167
                                           -0.1704 -0.3533  0.0166  0.4221
   296. (0.00049) RY*( 8) C  27           s(  0.01%)p 1.00(  0.42%)d99.99( 99.57%)
                                            0.0000  0.0084 -0.0050  0.0026  0.0321
                                            0.0138  0.0094  0.0256 -0.0473 -0.1749
                                           -0.0822 -0.3394  0.6600 -0.6384
   297. (0.00031) RY*( 9) C  27           s(  0.71%)p 8.17(  5.81%)d99.99( 93.48%)
                                           -0.0000 -0.0089  0.0839  0.0087 -0.2165
                                            0.0383 -0.0958 -0.0228 -0.0030  0.3393
                                            0.3233 -0.7757 -0.3283 -0.0744
   298. (0.00980) RY*( 1) C  28           s(  0.95%)p99.99( 98.15%)d 0.95(  0.90%)
                                            0.0000 -0.0476  0.0849  0.0176 -0.5042
                                            0.0163 -0.8394  0.0092 -0.1486 -0.0659
                                            0.0004 -0.0006  0.0503  0.0458
   299. (0.00652) RY*( 2) C  28           s(  0.30%)p99.99( 96.22%)d11.53(  3.47%)
                                           -0.0000 -0.0056  0.0546  0.0247  0.5506
                                           -0.0094 -0.1790  0.0066 -0.7914 -0.0525
                                           -0.1434 -0.0678  0.0666 -0.0487
   300. (0.00519) RY*( 3) C  28           s( 13.14%)p 6.31( 82.85%)d 0.31(  4.01%)
                                            0.0000 -0.0035  0.3625 -0.0044 -0.5902
                                            0.0213  0.4819  0.0087 -0.4974 -0.1463
                                            0.0655  0.0051 -0.0699 -0.0973
   301. (0.00249) RY*( 4) C  28           s( 70.38%)p 0.14( 10.08%)d 0.28( 19.54%)
                                           -0.0000  0.0003  0.8389  0.0085  0.2365
                                            0.0199 -0.0792 -0.0009  0.1953  0.0665
                                            0.0618  0.3742  0.1477  0.1592
   302. (0.00126) RY*( 5) C  28           s(  7.36%)p 0.69(  5.09%)d11.90( 87.55%)
                                           -0.0000 -0.0043  0.2712  0.0140  0.0864
                                            0.0099 -0.0881  0.0170  0.1874 -0.3032
                                           -0.4485 -0.2689 -0.6488 -0.2985
   303. (0.00112) RY*( 6) C  28           s(  3.79%)p 0.13(  0.48%)d25.29( 95.73%)
                                            0.0000 -0.0051  0.1945 -0.0055  0.0092
                                            0.0069 -0.0675  0.0082  0.0013  0.6794
                                            0.2855 -0.4012 -0.0250 -0.5026
   304. (0.00065) RY*( 7) C  28           s(  3.02%)p 1.03(  3.10%)d31.06( 93.88%)
                                            0.0000  0.0106  0.1735 -0.0085  0.0102
                                           -0.0414  0.0462 -0.0244  0.1624 -0.3685
                                           -0.1121 -0.6190  0.6370 -0.0388
   305. (0.00049) RY*( 8) C  28           s(  0.88%)p 1.69(  1.49%)d99.99( 97.62%)
                                           -0.0000  0.0020  0.0940  0.0047 -0.0799
                                           -0.0178  0.0660  0.0099 -0.0611  0.4167
                                           -0.3057 -0.3862 -0.1577  0.7315
   306. (0.00030) RY*( 9) C  28           s(  0.37%)p 7.40(  2.76%)d99.99( 96.87%)
                                            0.0000  0.0011  0.0610 -0.0144  0.1525
                                           -0.0021 -0.0620  0.0088 -0.0132 -0.3224
                                            0.7629 -0.2974 -0.3350  0.2865
   307. (0.00863) RY*( 1) C  29           s(  0.07%)p99.99( 97.79%)d30.20(  2.14%)
                                           -0.0000  0.0227 -0.0139 -0.0148 -0.3726
                                           -0.0126 -0.4436  0.0109  0.8011 -0.0075
                                           -0.0085 -0.0907  0.0104  0.1137
   308. (0.00541) RY*( 2) C  29           s(  0.78%)p99.99( 96.41%)d 3.63(  2.82%)
                                           -0.0000 -0.0012  0.0881  0.0104 -0.0283
                                           -0.0159  0.8636 -0.0074  0.4659  0.1582
                                            0.0450 -0.0014 -0.0266  0.0198
   309. (0.00290) RY*( 3) C  29           s(  8.52%)p 9.62( 81.95%)d 1.12(  9.53%)
                                            0.0000  0.0001  0.2919 -0.0207 -0.8394
                                           -0.0064  0.1082 -0.0074 -0.3205  0.0447
                                            0.1611 -0.0218  0.2507 -0.0631
   310. (0.00235) RY*( 4) C  29           s( 86.51%)p 0.13( 11.12%)d 0.03(  2.37%)
                                            0.0000 -0.0021  0.9301 -0.0013  0.2949
                                            0.0026 -0.1225 -0.0110  0.0952 -0.0314
                                           -0.0608 -0.0166  0.0978 -0.0959
   311. (0.00044) RY*( 5) C  29           s(  2.11%)p 1.04(  2.19%)d45.37( 95.70%)
                                           -0.0000  0.0031  0.1452  0.0069 -0.1457
                                           -0.0007  0.0213 -0.0040 -0.0122 -0.4066
                                            0.3113  0.2913 -0.7809  0.0097
   312. (0.00038) RY*( 6) C  29           s(  0.55%)p 0.96(  0.53%)d99.99( 98.92%)
                                           -0.0000 -0.0006  0.0740  0.0009  0.0087
                                            0.0021 -0.0591  0.0052 -0.0410  0.3469
                                           -0.0130  0.6693  0.0830  0.6433
   313. (0.00017) RY*( 7) C  29           s(  0.00%)p 1.00(  3.65%)d26.40( 96.35%)
                                           -0.0000 -0.0006  0.0045  0.0064 -0.1051
                                           -0.0263  0.1569 -0.0031 -0.0096 -0.6834
                                           -0.6222  0.0661  0.1610  0.2812
   314. (0.00014) RY*( 8) C  29           s(  0.70%)p 6.43(  4.49%)d99.99( 94.81%)
                                           -0.0000  0.0014  0.0836  0.0091 -0.1829
                                            0.0046 -0.0250  0.0122 -0.1029  0.4677
                                           -0.6617 -0.1535 -0.5147 -0.0556
   315. (0.00008) RY*( 9) C  29           s(  0.80%)p 2.51(  2.02%)d99.99( 97.17%)
   316. (0.00301) RY*( 1) H  30           s(100.00%)
                                            0.0041  1.0000
   317. (0.00817) RY*( 1) C  31           s(  8.85%)p 9.19( 81.33%)d 1.11(  9.82%)
                                            0.0000 -0.0345  0.2955 -0.0516  0.3898
                                            0.0161  0.3308 -0.0087  0.7409  0.0126
                                           -0.0436 -0.0335  0.3015 -0.0637
   318. (0.00637) RY*( 2) C  31           s(  0.06%)p99.99( 95.08%)d77.70(  4.86%)
                                           -0.0000  0.0240 -0.0070 -0.0071  0.8662
                                           -0.0399  0.0555 -0.0173 -0.4420 -0.0700
                                           -0.1267  0.0729 -0.1128 -0.0980
   319. (0.00520) RY*( 3) C  31           s(  0.04%)p99.99( 95.02%)d99.99(  4.94%)
                                           -0.0000 -0.0060  0.0198  0.0127  0.1769
                                           -0.0041 -0.9024 -0.0258  0.3220 -0.0589
                                           -0.1221  0.1683 -0.0484 -0.0174
   320. (0.00365) RY*( 4) C  31           s( 88.92%)p 0.11(  9.43%)d 0.02(  1.65%)
                                           -0.0000  0.0049  0.9430  0.0189 -0.1327
                                            0.0151 -0.0914 -0.0324 -0.2582  0.0808
                                           -0.0664 -0.0120 -0.0430 -0.0598
   321. (0.00268) RY*( 5) C  31           s(  0.48%)p14.46(  7.01%)d99.99( 92.51%)
                                           -0.0000 -0.0064  0.0693  0.0267  0.0259
                                           -0.0077  0.1138  0.0140  0.2355 -0.2567
                                           -0.2035 -0.3020 -0.7801  0.3436
   322. (0.00086) RY*( 6) C  31           s(  1.46%)p 0.74(  1.08%)d66.69( 97.46%)
                                            0.0000  0.0043  0.1208 -0.0372  0.0753
                                           -0.0153 -0.0517 -0.0036 -0.0279 -0.6253
                                            0.7316  0.0410  0.0830  0.1996
   323. (0.00047) RY*( 7) C  31           s(  0.06%)p56.60(  3.25%)d99.99( 96.69%)
                                           -0.0000 -0.0052  0.0234  0.0107  0.1541
                                            0.0047 -0.0166  0.0014  0.0915  0.7022
                                            0.5602  0.1500 -0.3199  0.1874
   324. (0.00026) RY*( 8) C  31           s(  0.14%)p 7.36(  1.04%)d99.99( 98.82%)
                                            0.0000  0.0048  0.0373  0.0060  0.0064
                                           -0.0194  0.0681  0.0207 -0.0698  0.0149
                                           -0.2651  0.4546  0.2378  0.8090
   325. (0.00016) RY*( 9) C  31           s(  0.04%)p99.99(  7.25%)d99.99( 92.71%)
                                           -0.0000 -0.0067  0.0177  0.0040 -0.1289
                                           -0.0138  0.2071 -0.0035  0.1130 -0.1835
                                           -0.0341  0.8016 -0.3404 -0.3660
   326. (0.00299) RY*( 1) H  32           s(100.00%)
                                            0.0063  1.0000
   327. (0.00521) RY*( 1) C  33           s(  0.06%)p99.99( 97.90%)d36.80(  2.05%)
                                            0.0000  0.0209 -0.0109 -0.0064 -0.8657
                                            0.0179  0.4685  0.0050 -0.0980 -0.1170
                                           -0.0277  0.0093 -0.0700 -0.0317
   328. (0.00407) RY*( 2) C  33           s( 24.31%)p 2.99( 72.58%)d 0.13(  3.11%)
                                            0.0000  0.0147  0.4929 -0.0169 -0.0219
                                            0.0097  0.1226 -0.0039  0.8426 -0.0214
                                           -0.0584  0.0059 -0.0224 -0.1632
   329. (0.00317) RY*( 3) C  33           s(  0.04%)p99.99( 93.21%)d99.99(  6.75%)
                                            0.0000 -0.0006  0.0189 -0.0053  0.4863
                                            0.0114  0.8265 -0.0034 -0.1111 -0.2237
                                            0.1109  0.0640 -0.0028  0.0326
   330. (0.00120) RY*( 4) C  33           s( 70.28%)p 0.34( 24.21%)d 0.08(  5.51%)
                                            0.0000 -0.0110  0.8382  0.0050 -0.0138
                                            0.0034 -0.0885  0.0202 -0.4834 -0.0073
                                            0.1596 -0.0815  0.1094 -0.1046
   331. (0.00054) RY*( 5) C  33           s(  1.59%)p 0.14(  0.23%)d61.67( 98.18%)
                                           -0.0000  0.0002  0.1262 -0.0027 -0.0140
                                            0.0035 -0.0160 -0.0164  0.0395 -0.2990
                                           -0.4446 -0.2870  0.3018  0.7220
   332. (0.00048) RY*( 6) C  33           s(  0.24%)p 2.96(  0.72%)d99.99( 99.04%)
                                            0.0000 -0.0005  0.0491  0.0096 -0.0246
                                            0.0057  0.0704 -0.0039 -0.0381  0.3001
                                           -0.2817  0.7434  0.5175  0.0244
   333. (0.00040) RY*( 7) C  33           s(  2.22%)p 0.28(  0.63%)d43.81( 97.15%)
                                           -0.0000  0.0013  0.1489 -0.0106 -0.0339
                                           -0.0023 -0.0508 -0.0186  0.0457  0.1098
                                            0.3255  0.4314 -0.5405  0.6126
   334. (0.00025) RY*( 8) C  33           s(  0.67%)p 6.23(  4.16%)d99.99( 95.18%)
                                            0.0000 -0.0064  0.0814 -0.0133  0.0821
                                            0.0065 -0.1156  0.0105 -0.1453 -0.4245
                                           -0.6212  0.2880 -0.4926 -0.2451
   335. (0.00021) RY*( 9) C  33           s(  0.66%)p 9.83(  6.48%)d99.99( 92.86%)
                                           -0.0000  0.0002  0.0812 -0.0058  0.0645
                                           -0.0161  0.2299  0.0037 -0.0867  0.7507
                                           -0.4348 -0.2916 -0.2975  0.0487
   336. (0.00866) RY*( 1) C  34           s(  0.13%)p99.99( 98.26%)d11.90(  1.60%)
                                           -0.0000 -0.0197  0.0309 -0.0239 -0.5469
                                            0.0145  0.0364  0.0273 -0.8251 -0.0009
                                            0.1050 -0.0649  0.0139 -0.0240
   337. (0.00567) RY*( 2) C  34           s( 25.30%)p 2.73( 69.00%)d 0.23(  5.71%)
                                            0.0000 -0.0326  0.5019  0.0154  0.5940
                                            0.0017 -0.4195  0.0416 -0.3990  0.0534
                                           -0.1050 -0.0219 -0.0742 -0.1929
   338. (0.00469) RY*( 3) C  34           s(  0.51%)p99.99( 94.49%)d 9.86(  5.00%)
                                           -0.0000 -0.0185  0.0688  0.0056 -0.4774
                                           -0.0127 -0.8028 -0.0044  0.2687 -0.1051
                                           -0.1706 -0.0912 -0.0380 -0.0098
   339. (0.00270) RY*( 4) C  34           s( 67.96%)p 0.39( 26.64%)d 0.08(  5.40%)
                                            0.0000  0.0083  0.8243  0.0085 -0.2994
                                            0.0192  0.3553  0.0228  0.2227 -0.1213
                                           -0.0975  0.0867 -0.1380  0.0566
   340. (0.00144) RY*( 5) C  34           s(  0.87%)p 5.09(  4.42%)d99.99( 94.72%)
                                           -0.0000  0.0040  0.0930 -0.0142 -0.1130
                                           -0.0062 -0.0171  0.0015  0.1757  0.5768
                                            0.5487 -0.2310 -0.1944 -0.4714
   341. (0.00078) RY*( 6) C  34           s(  4.15%)p 0.20(  0.82%)d22.90( 95.03%)
                                           -0.0000 -0.0025  0.2037 -0.0017  0.0339
                                           -0.0058 -0.0814 -0.0079  0.0173  0.3776
                                            0.1631 -0.2987  0.5719  0.6040
   342. (0.00042) RY*( 7) C  34           s(  0.25%)p12.07(  3.00%)d99.99( 96.75%)
                                            0.0000 -0.0133  0.0481  0.0115 -0.0526
                                            0.0341 -0.1595  0.0224 -0.0002  0.1581
                                            0.2851  0.8990  0.2297  0.0171
   343. (0.00026) RY*( 8) C  34           s(  0.16%)p13.92(  2.24%)d99.99( 97.60%)
                                            0.0000  0.0121  0.0383  0.0087 -0.0771
                                           -0.0153  0.1138 -0.0246  0.0511 -0.0190
                                           -0.3058 -0.0561  0.7155 -0.6059
   344. (0.00014) RY*( 9) C  34           s(  0.70%)p 2.17(  1.52%)d99.99( 97.77%)
                                           -0.0000  0.0000  0.0838 -0.0131  0.0870
                                            0.0052 -0.0720 -0.0178  0.0445 -0.6859
                                            0.6604 -0.1525  0.2084 -0.0667
   345. (0.00471) RY*( 1) H  35           s(100.00%)
                                            0.0060  1.0000
   346. (0.00634) RY*( 1) C  36           s(  3.92%)p23.68( 92.77%)d 0.85(  3.31%)
                                           -0.0000  0.0152  0.1974  0.0026  0.1853
                                           -0.0194 -0.5029  0.0243  0.7996 -0.0172
                                           -0.0492 -0.1169 -0.0859 -0.0968
   347. (0.00423) RY*( 2) C  36           s(  3.48%)p27.32( 95.01%)d 0.43(  1.51%)
                                            0.0000 -0.0170  0.1857 -0.0103  0.8317
                                            0.0032  0.5015  0.0010  0.0824 -0.0232
                                           -0.0162 -0.0388  0.1131  0.0018
   348. (0.00220) RY*( 3) C  36           s( 11.74%)p 6.66( 78.19%)d 0.86( 10.07%)
                                           -0.0000  0.0284  0.3415 -0.0202  0.3756
                                           -0.0038 -0.5994  0.0028 -0.5302  0.0810
                                            0.2006  0.1328 -0.1855  0.0428
   349. (0.00082) RY*( 4) C  36           s( 76.55%)p 0.19( 14.33%)d 0.12(  9.11%)
                                            0.0000 -0.0065  0.8749  0.0070 -0.3374
                                            0.0005  0.1714 -0.0048 -0.0001 -0.0476
                                           -0.1005  0.0479  0.2765  0.0005
   350. (0.00036) RY*( 5) C  36           s(  0.02%)p15.87(  0.39%)d99.99( 99.59%)
                                           -0.0000  0.0013  0.0155 -0.0015  0.0367
                                           -0.0037 -0.0420 -0.0049 -0.0265  0.4651
                                           -0.6625 -0.0807 -0.1261  0.5641
   351. (0.00020) RY*( 6) C  36           s(  3.13%)p 3.63( 11.38%)d27.28( 85.49%)
                                            0.0000 -0.0162  0.1763 -0.0032 -0.1023
                                           -0.0123  0.2907 -0.0048  0.1366 -0.1072
                                            0.1941  0.2208 -0.8495  0.1878
   352. (0.00012) RY*( 7) C  36           s(  0.10%)p30.45(  3.16%)d99.99( 96.73%)
                                            0.0000 -0.0067  0.0315  0.0258 -0.0579
                                            0.0010  0.1223 -0.0071  0.1123  0.8707
                                            0.3742  0.1005  0.0218 -0.2420
   353. (0.00004) RY*( 8) C  36           s(  0.12%)p19.15(  2.35%)d99.99( 97.53%)
   354. (0.00004) RY*( 9) C  36           s(  1.09%)p 2.25(  2.45%)d88.69( 96.46%)
   355. (0.00222) RY*( 1) H  37           s(100.00%)
                                            0.0023  1.0000
   356. (0.00254) RY*( 1) H  38           s(100.00%)
                                            0.0016  1.0000
   357. (0.00678) RY*( 1) C  39           s(  0.03%)p99.99( 95.45%)d99.99(  4.52%)
                                           -0.0000  0.0162 -0.0023 -0.0302 -0.8510
                                            0.0007  0.2389 -0.0128 -0.4149  0.0266
                                           -0.0098 -0.0198  0.1628 -0.1323
   358. (0.00538) RY*( 2) C  39           s( 12.27%)p 6.86( 84.25%)d 0.28(  3.48%)
                                            0.0000 -0.0016  0.3503 -0.0073  0.0853
                                            0.0101 -0.7125 -0.0112 -0.5721 -0.0445
                                            0.0450  0.0442 -0.0729 -0.1533
   359. (0.00130) RY*( 3) C  39           s(  6.77%)p11.09( 75.13%)d 2.67( 18.09%)
                                           -0.0000  0.0299  0.2585 -0.0055 -0.4091
                                            0.0143 -0.4812  0.0016  0.5935 -0.0976
                                           -0.0893  0.0545  0.3066  0.2578
   360. (0.00114) RY*( 4) C  39           s( 73.80%)p 0.21( 15.42%)d 0.15( 10.78%)
                                            0.0000 -0.0056  0.8590  0.0012  0.0448
                                           -0.0117  0.3793 -0.0041  0.0907 -0.0938
                                            0.0685 -0.2595 -0.1481 -0.0708
   361. (0.00025) RY*( 5) C  39           s(  4.90%)p 0.17(  0.84%)d19.25( 94.26%)
                                           -0.0000  0.0002  0.2213  0.0028 -0.0436
                                           -0.0014  0.0803  0.0054  0.0047  0.6458
                                           -0.0272  0.6697 -0.2049  0.1852
   362. (0.00017) RY*( 6) C  39           s(  1.63%)p10.56( 17.24%)d49.68( 81.13%)
                                           -0.0000 -0.0175  0.1266 -0.0049  0.2117
                                           -0.0247  0.2272  0.0115 -0.2742 -0.4697
                                           -0.1522  0.4444  0.4913  0.3587
   363. (0.00008) RY*( 7) C  39           s(  0.06%)p99.99(  6.65%)d99.99( 93.28%)
   364. (0.00004) RY*( 8) C  39           s(  0.61%)p 8.02(  4.89%)d99.99( 94.50%)
   365. (0.00001) RY*( 9) C  39           s(  0.08%)p 2.04(  0.16%)d99.99( 99.77%)
   366. (0.00397) RY*( 1) H  40           s(100.00%)
                                            0.0050  1.0000
   367. (0.00218) RY*( 1) H  41           s(100.00%)
                                            0.0036  1.0000
   368. (0.00572) RY*( 1) C  42           s(  0.18%)p99.99( 96.52%)d17.82(  3.29%)
                                           -0.0000  0.0428  0.0038  0.0245  0.9810
                                           -0.0363 -0.0291 -0.0012  0.0028 -0.1717
                                           -0.0038 -0.0024  0.0499 -0.0309
   369. (0.00410) RY*( 2) C  42           s(  2.51%)p36.54( 91.73%)d 2.29(  5.76%)
                                           -0.0000  0.0332  0.1549  0.0356 -0.0501
                                           -0.0080 -0.9418  0.0078 -0.1626 -0.0615
                                            0.0225 -0.0206  0.0300 -0.2279
   370. (0.00211) RY*( 3) C  42           s( 10.55%)p 8.10( 85.48%)d 0.38(  3.97%)
                                            0.0000  0.0078  0.3247  0.0022 -0.0199
                                           -0.0102 -0.0950 -0.0166  0.9192 -0.0531
                                            0.0190  0.1812  0.0527 -0.0304
   371. (0.00155) RY*( 4) C  42           s( 84.98%)p 0.12( 10.43%)d 0.05(  4.59%)
                                            0.0000 -0.0080  0.9218  0.0018  0.0289
                                           -0.0037  0.1709  0.0011 -0.2725  0.1371
                                           -0.1015 -0.1084 -0.0196  0.0682
   372. (0.00053) RY*( 5) C  42           s(  0.36%)p 5.91(  2.13%)d99.99( 97.51%)
                                           -0.0000  0.0049  0.0598  0.0046 -0.0009
                                            0.0053 -0.1087  0.0089 -0.0965 -0.0455
                                            0.6423  0.2786  0.2587  0.6450
   373. (0.00037) RY*( 6) C  42           s(  0.19%)p 4.73(  0.90%)d99.99( 98.90%)
                                           -0.0000  0.0029  0.0436 -0.0018  0.0679
                                           -0.0021  0.0619  0.0038 -0.0241  0.2253
                                            0.5384  0.2368 -0.6888 -0.3434
   374. (0.00019) RY*( 7) C  42           s(  0.15%)p35.94(  5.35%)d99.99( 94.50%)
                                           -0.0000 -0.0080  0.0377 -0.0126 -0.0246
                                           -0.0100  0.1369  0.0206 -0.1829  0.0293
                                           -0.0749  0.7470  0.4415 -0.4309
   375. (0.00015) RY*( 8) C  42           s(  0.32%)p 5.48(  1.76%)d99.99( 97.92%)
                                           -0.0000 -0.0042  0.0565  0.0147 -0.0827
                                            0.0156 -0.0224  0.0162 -0.0975 -0.6534
                                           -0.3238  0.3978 -0.4665  0.2674
   376. (0.00005) RY*( 9) C  42           s(  1.08%)p 5.14(  5.55%)d86.44( 93.37%)
   377. (0.00247) RY*( 1) H  43           s(100.00%)
                                            0.0030  1.0000
   378. (0.00836) RY*( 1) C  44           s(  4.17%)p22.20( 92.57%)d 0.78(  3.26%)
                                            0.0000 -0.0430  0.1996 -0.0046  0.1421
                                           -0.0002 -0.0599 -0.0298 -0.9492 -0.0102
                                           -0.0441 -0.0637 -0.0185 -0.1617
   379. (0.00506) RY*( 2) C  44           s(  2.92%)p32.09( 93.61%)d 1.19(  3.47%)
                                            0.0000 -0.0073  0.1707 -0.0011 -0.8708
                                            0.0044 -0.4162 -0.0055 -0.0679 -0.0129
                                            0.0378  0.0599  0.1640 -0.0509
   380. (0.00493) RY*( 3) C  44           s(  3.53%)p26.61( 93.86%)d 0.74(  2.61%)
                                            0.0000  0.0095  0.1876 -0.0016 -0.3825
                                           -0.0099  0.8875  0.0025 -0.0675  0.1354
                                            0.0144 -0.0789  0.0274 -0.0246
   381. (0.00252) RY*( 4) C  44           s( 88.39%)p 0.11(  9.86%)d 0.02(  1.75%)
                                           -0.0000  0.0082  0.9401  0.0017  0.2024
                                            0.0135 -0.0887  0.0140  0.2221  0.0267
                                           -0.0889  0.0698 -0.0206  0.0599
   382. (0.00041) RY*( 5) C  44           s(  0.93%)p 0.38(  0.35%)d99.99( 98.72%)
                                           -0.0000  0.0015  0.0965  0.0014 -0.0310
                                           -0.0057  0.0480  0.0038  0.0145 -0.7570
                                            0.4966 -0.3737 -0.1539  0.0649
   383. (0.00031) RY*( 6) C  44           s(  0.06%)p17.50(  0.97%)d99.99( 98.98%)
                                           -0.0000 -0.0022  0.0234  0.0062 -0.0707
                                            0.0064 -0.0668 -0.0008 -0.0121  0.3859
                                            0.4963  0.1744 -0.7469 -0.0794
   384. (0.00013) RY*( 7) C  44           s(  0.03%)p67.38(  2.01%)d99.99( 97.97%)
                                           -0.0000 -0.0016  0.0172  0.0002 -0.0098
                                            0.0254 -0.1388  0.0006  0.0073  0.4332
                                            0.0076 -0.8311  0.0151  0.3177
   385. (0.00011) RY*( 8) C  44           s(  0.07%)p62.10(  4.04%)d99.99( 95.89%)
                                            0.0000  0.0099  0.0235 -0.0051  0.0518
                                            0.0036 -0.0344 -0.0174  0.1902  0.0710
                                            0.0158 -0.3075  0.0695 -0.9243
   386. (0.00008) RY*( 9) C  44           s(  0.11%)p25.01(  2.72%)d99.99( 97.17%)
   387. (0.00302) RY*( 1) H  45           s(100.00%)
                                            0.0052  1.0000
   388. (0.00756) RY*( 1) C  46           s(  0.57%)p99.99( 95.79%)d 6.33(  3.63%)
                                           -0.0000  0.0309  0.0692 -0.0115  0.7885
                                           -0.0073  0.5701  0.0152  0.1041  0.0704
                                           -0.1365 -0.0804  0.0366 -0.0702
   389. (0.00507) RY*( 2) C  46           s(  3.33%)p25.70( 85.65%)d 3.31( 11.02%)
                                            0.0000 -0.0275  0.1805 -0.0010 -0.3864
                                            0.0310  0.3977  0.0237  0.7399 -0.2848
                                           -0.0587 -0.0553 -0.1472 -0.0300
   390. (0.00331) RY*( 3) C  46           s( 57.28%)p 0.57( 32.40%)d 0.18( 10.32%)
                                           -0.0000 -0.0077  0.7568  0.0384  0.2614
                                            0.0183 -0.4854 -0.0095  0.1345 -0.2486
                                           -0.1456  0.0343  0.1378 -0.0081
   391. (0.00261) RY*( 4) C  46           s( 18.89%)p 2.88( 54.45%)d 1.41( 26.67%)
                                            0.0000  0.0030  0.4346  0.0136 -0.3080
                                           -0.0005  0.4157  0.0137 -0.5258  0.0463
                                           -0.4093  0.0588 -0.1768  0.2496
   392. (0.00133) RY*( 5) C  46           s(  2.55%)p 6.52( 16.63%)d31.70( 80.82%)
                                           -0.0000  0.0085  0.1594 -0.0027 -0.0272
                                            0.0045  0.2812 -0.0085 -0.2938 -0.4744
                                            0.6161  0.3285  0.1517 -0.2698
   393. (0.00065) RY*( 6) C  46           s( 13.84%)p 0.01(  0.19%)d 6.21( 85.96%)
                                            0.0000 -0.0003  0.3721 -0.0080 -0.0407
                                            0.0052  0.0108  0.0061 -0.0055  0.5054
                                            0.4854 -0.3763 -0.4164 -0.2315
   394. (0.00040) RY*( 7) C  46           s(  0.57%)p 5.68(  3.24%)d99.99( 96.19%)
                                           -0.0000 -0.0087  0.0750  0.0045 -0.0240
                                            0.0105 -0.0080 -0.0171  0.1770  0.4630
                                           -0.1123  0.8055 -0.0722 -0.2843
   395. (0.00034) RY*( 8) C  46           s(  0.70%)p11.09(  7.79%)d99.99( 91.50%)
                                            0.0000 -0.0158  0.0823  0.0528 -0.2437
                                            0.0040  0.1175 -0.0032 -0.0435  0.2226
                                           -0.1843 -0.2792  0.6961 -0.5187
   396. (0.00010) RY*( 9) C  46           s(  2.30%)p 1.85(  4.27%)d40.60( 93.43%)
                                            0.0000 -0.0060  0.1516  0.0016 -0.0415
                                           -0.0142  0.1199 -0.0052  0.1623  0.3246
                                            0.3560  0.0951  0.4884  0.6743
   397. (0.00345) RY*( 1) H  47           s(100.00%)
                                            0.0057  1.0000
   398. (0.00755) RY*( 1) C  48           s(  0.80%)p99.99( 93.83%)d 6.74(  5.37%)
                                            0.0000  0.0409  0.0794  0.0310 -0.9615
                                           -0.0197 -0.0963 -0.0014  0.0567 -0.1762
                                           -0.0699 -0.0291  0.1258 -0.0330
   399. (0.00580) RY*( 2) C  48           s(  1.34%)p69.50( 93.02%)d 4.21(  5.64%)
                                            0.0000 -0.0016  0.1157 -0.0018 -0.0485
                                            0.0033  0.3676 -0.0283 -0.8899 -0.1205
                                           -0.0314 -0.1338 -0.0171 -0.1506
   400. (0.00268) RY*( 3) C  48           s( 41.29%)p 0.82( 33.86%)d 0.60( 24.85%)
                                           -0.0000  0.0054  0.6425 -0.0231  0.0960
                                           -0.0160  0.4782  0.0071  0.3161 -0.4581
                                            0.1781  0.0122  0.0334  0.0755
   401. (0.00164) RY*( 4) C  48           s( 15.53%)p 3.63( 56.32%)d 1.81( 28.15%)
                                            0.0000 -0.0283  0.3931 -0.0391  0.0976
                                           -0.0052 -0.6906  0.0048 -0.2740 -0.1257
                                            0.4391  0.0627  0.2275  0.1314
   402. (0.00132) RY*( 5) C  48           s( 38.72%)p 0.01(  0.52%)d 1.57( 60.76%)
                                           -0.0000 -0.0046  0.6223 -0.0279 -0.0572
                                            0.0067 -0.0265 -0.0077  0.0188  0.7053
                                           -0.2932 -0.0485 -0.0694 -0.1303
   403. (0.00105) RY*( 6) C  48           s(  0.52%)p19.73( 10.17%)d99.99( 89.32%)
                                            0.0000 -0.0157  0.0701 -0.0217  0.2154
                                           -0.0080 -0.2309 -0.0105  0.0360 -0.3595
                                           -0.6679 -0.0681  0.4354 -0.3516
   404. (0.00014) RY*( 7) C  48           s(  1.11%)p 3.55(  3.94%)d85.76( 94.96%)
                                            0.0000  0.0017  0.1052  0.0339 -0.0003
                                            0.0008 -0.1237  0.0147 -0.1506 -0.1852
                                           -0.4799  0.3486 -0.3791  0.6479
   405. (0.00005) RY*( 8) C  48           s(  0.79%)p10.06(  7.95%)d99.99( 91.26%)
   406. (0.00001) RY*( 9) C  48           s(  0.00%)p 1.00(  0.75%)d99.99( 99.25%)
   407. (0.00192) RY*( 1) H  49           s(100.00%)
                                            0.0030  1.0000
   408. (0.00177) RY*( 1) H  50           s(100.00%)
                                            0.0032  1.0000
   409. (0.00747) RY*( 1) C  51           s(  1.00%)p96.40( 96.11%)d 2.90(  2.89%)
                                            0.0000  0.0141  0.0989 -0.0104 -0.0467
                                            0.0156 -0.2066 -0.0037 -0.9570 -0.0224
                                           -0.0617  0.0725  0.0120 -0.1386
   410. (0.00648) RY*( 2) C  51           s( 19.63%)p 3.78( 74.18%)d 0.32(  6.19%)
                                            0.0000 -0.0179  0.4427  0.0020 -0.7988
                                           -0.0092  0.3192 -0.0341  0.0222  0.1346
                                            0.1182 -0.0437 -0.0741 -0.1496
   411. (0.00320) RY*( 3) C  51           s( 47.42%)p 0.64( 30.15%)d 0.47( 22.43%)
                                            0.0000 -0.0127  0.6885  0.0004  0.4962
                                           -0.0124  0.2310 -0.0273  0.0321 -0.2791
                                           -0.0384 -0.2269 -0.0356 -0.3036
   412. (0.00247) RY*( 4) C  51           s( 16.75%)p 4.48( 75.10%)d 0.49(  8.15%)
                                            0.0000  0.0189  0.4089  0.0170 -0.1477
                                           -0.0282 -0.8208 -0.0071  0.2331 -0.1543
                                           -0.0419  0.2002 -0.0835  0.0942
   413. (0.00159) RY*( 5) C  51           s(  1.27%)p 4.45(  5.64%)d73.47( 93.09%)
                                           -0.0000 -0.0028  0.1125  0.0144  0.2087
                                            0.0054  0.0913  0.0026 -0.0654  0.3421
                                            0.2357  0.2469 -0.8045  0.2240
   414. (0.00067) RY*( 6) C  51           s(  9.81%)p 0.21(  2.05%)d 8.98( 88.14%)
                                            0.0000 -0.0037  0.3133 -0.0046  0.1145
                                            0.0081  0.0830 -0.0005 -0.0194  0.5727
                                           -0.5357  0.0750  0.3076  0.4076
   415. (0.00030) RY*( 7) C  51           s(  2.45%)p 1.65(  4.05%)d38.11( 93.50%)
                                           -0.0000  0.0119  0.1562 -0.0254  0.1382
                                            0.0221 -0.1286  0.0250 -0.0560  0.3102
                                            0.7792 -0.1919  0.4004  0.1856
   416. (0.00026) RY*( 8) C  51           s(  1.64%)p 6.19( 10.17%)d53.71( 88.19%)
                                           -0.0000 -0.0163  0.1271  0.0062 -0.0175
                                           -0.0298  0.3063 -0.0037 -0.0811 -0.5158
                                            0.1442  0.5435  0.1875  0.5143
   417. (0.00014) RY*( 9) C  51           s(  0.01%)p 1.00(  3.01%)d32.22( 96.98%)
                                           -0.0000  0.0040  0.0070  0.0063 -0.1231
                                            0.0117 -0.0359  0.0197 -0.1144 -0.2666
                                           -0.0891 -0.7080 -0.2196  0.5842
   418. (0.00324) RY*( 1) H  52           s(100.00%)
                                            0.0068  1.0000
   419. (0.00583) RY*( 1) C  53           s(  4.13%)p22.46( 92.71%)d 0.77(  3.17%)
                                            0.0000 -0.0317  0.2007  0.0237  0.7113
                                           -0.0143 -0.5873 -0.0217 -0.2737  0.0112
                                            0.1242 -0.1192  0.0174 -0.0404
   420. (0.00485) RY*( 2) C  53           s(  5.20%)p17.80( 92.47%)d 0.45(  2.34%)
                                           -0.0000  0.0315  0.2258 -0.0163  0.5843
                                           -0.0000  0.5038  0.0139  0.5736 -0.1114
                                            0.0327  0.0725  0.0568  0.0375
   421. (0.00213) RY*( 3) C  53           s( 11.50%)p 7.11( 81.76%)d 0.59(  6.74%)
                                           -0.0000  0.0183  0.3386 -0.0035 -0.2745
                                            0.0259 -0.5820 -0.0021  0.6346 -0.0738
                                           -0.1405  0.1913 -0.0513 -0.0549
   422. (0.00170) RY*( 4) C  53           s( 76.30%)p 0.23( 17.17%)d 0.09(  6.53%)
                                            0.0000 -0.0080  0.8735 -0.0055 -0.1897
                                            0.0022  0.2302  0.0042 -0.2875  0.1607
                                           -0.0616 -0.1749 -0.0498 -0.0507
   423. (0.00043) RY*( 5) C  53           s(  1.34%)p 1.57(  2.09%)d72.33( 96.57%)
                                            0.0000  0.0014  0.1155  0.0035 -0.1436
                                           -0.0006 -0.0100  0.0013 -0.0126 -0.2876
                                            0.8544  0.1476 -0.2066  0.2976
   424. (0.00033) RY*( 6) C  53           s(  0.25%)p 0.88(  0.22%)d99.99( 99.53%)
                                            0.0000  0.0012  0.0501 -0.0005 -0.0280
                                           -0.0128 -0.0082  0.0079 -0.0339  0.4537
                                            0.2594  0.4829  0.6921 -0.0999
   425. (0.00025) RY*( 7) C  53           s(  0.09%)p58.50(  5.34%)d99.99( 94.57%)
                                            0.0000 -0.0102  0.0284 -0.0031  0.0672
                                           -0.0177  0.0885  0.0123 -0.2013 -0.2452
                                           -0.0346  0.5890 -0.3396 -0.6497
   426. (0.00013) RY*( 8) C  53           s(  0.88%)p 3.25(  2.85%)d99.99( 96.27%)
                                            0.0000 -0.0071  0.0934  0.0188 -0.0744
                                            0.0063 -0.0065  0.0148 -0.1493 -0.7786
                                           -0.1418 -0.0457  0.5782 -0.0003
   427. (0.00007) RY*( 9) C  53           s(  0.58%)p 9.23(  5.32%)d99.99( 94.10%)
   428. (0.00251) RY*( 1) H  54           s(100.00%)
                                            0.0031  1.0000
   429. (0.00338) RY*( 1) C  55           s( 25.84%)p 2.07( 53.44%)d 0.80( 20.72%)
                                            0.0000 -0.0017  0.5083  0.0385  0.2091
                                           -0.0054  0.4255 -0.0402  0.5536  0.2032
                                            0.2825  0.1703 -0.1188 -0.2073
   430. (0.00203) RY*( 2) C  55           s(  0.13%)p99.99( 95.16%)d35.80(  4.71%)
                                           -0.0000  0.0271  0.0240  0.0113  0.7763
                                            0.0317  0.1550  0.0425 -0.5675  0.1468
                                            0.1374 -0.0343  0.0198 -0.0711
   431. (0.00179) RY*( 3) C  55           s(  0.00%)p 1.00(  1.68%)d58.64( 98.32%)
                                            0.0000 -0.0010  0.0038  0.0114  0.0057
                                           -0.0152 -0.0243  0.0052  0.1255  0.4007
                                            0.3361 -0.3148  0.3023  0.7206
   432. (0.00081) RY*( 4) C  55           s(  1.86%)p37.18( 69.28%)d15.49( 28.86%)
                                           -0.0000  0.0058  0.1364  0.0033  0.5383
                                           -0.0008 -0.4561 -0.0003  0.4415 -0.3047
                                           -0.3770 -0.0945  0.1580  0.1403
   433. (0.00033) RY*( 5) C  55           s(  8.13%)p 5.19( 42.21%)d 6.11( 49.66%)
                                            0.0000 -0.0008  0.2851  0.0062 -0.0816
                                           -0.0100  0.6259 -0.0134 -0.1530 -0.2493
                                           -0.5417 -0.1534  0.1135  0.3234
   434. (0.00004) RY*( 6) C  55           s( 45.35%)p 0.51( 22.99%)d 0.70( 31.66%)
   435. (0.00001) RY*( 7) C  55           s( 14.10%)p 0.86( 12.12%)d 5.23( 73.78%)
   436. (0.00001) RY*( 8) C  55           s(  2.98%)p 0.96(  2.85%)d31.58( 94.16%)
   437. (0.00000) RY*( 9) C  55           s(  1.58%)p 0.49(  0.78%)d61.92( 97.64%)
   438. (0.00070) RY*( 1) H  56           s(100.00%)
                                            0.0010  1.0000
   439. (0.00348) RY*( 1) H  57           s(100.00%)
                                            0.0059  1.0000
   440. (0.00220) RY*( 1) H  58           s(100.00%)
                                            0.0049  1.0000
   441. (0.00291) RY*( 1) C  59           s( 23.30%)p 2.49( 58.09%)d 0.80( 18.61%)
                                            0.0000 -0.0004  0.4827  0.0216 -0.2908
                                           -0.0314  0.6953  0.0386  0.1000  0.1913
                                           -0.1274  0.2269 -0.2758 -0.0757
   442. (0.00176) RY*( 2) C  59           s(  0.09%)p99.99( 91.05%)d99.99(  8.86%)
                                           -0.0000  0.0218 -0.0200 -0.0070  0.2867
                                            0.0519 -0.1349  0.0007  0.8986  0.0877
                                           -0.0588  0.2751 -0.0410 -0.0095
   443. (0.00156) RY*( 3) C  59           s(  0.27%)p 7.95(  2.17%)d99.99( 97.56%)
                                            0.0000 -0.0014  0.0522 -0.0115  0.0173
                                           -0.0092  0.1279  0.0146 -0.0677 -0.6815
                                            0.1071  0.5595  0.3718 -0.2199
   444. (0.00092) RY*( 4) C  59           s(  0.21%)p99.99( 75.81%)d99.99( 23.99%)
                                           -0.0000  0.0036  0.0452 -0.0111 -0.7790
                                           -0.0023 -0.1111 -0.0034  0.3726 -0.2043
                                            0.1431 -0.3191  0.2577  0.0972
   445. (0.00023) RY*( 5) C  59           s(  5.54%)p 7.32( 40.60%)d 9.71( 53.86%)
                                            0.0000  0.0035  0.2354  0.0067  0.4590
                                           -0.0075  0.4195  0.0109  0.1381 -0.2004
                                            0.3537 -0.5212  0.2546  0.1919
   446. (0.00009) RY*( 6) C  59           s( 56.77%)p 0.41( 23.39%)d 0.35( 19.84%)
   447. (0.00000) RY*( 7) C  59           s(  3.38%)p 0.30(  1.01%)d28.32( 95.62%)
   448. (0.00001) RY*( 8) C  59           s(  5.25%)p 1.09(  5.74%)d16.95( 89.01%)
   449. (0.00000) RY*( 9) C  59           s(  5.16%)p 0.52(  2.67%)d17.88( 92.17%)
   450. (0.00068) RY*( 1) H  60           s(100.00%)
                                            0.0009  1.0000
   451. (0.00282) RY*( 1) H  61           s(100.00%)
                                            0.0042  1.0000
   452. (0.00192) RY*( 1) H  62           s(100.00%)
                                            0.0036  1.0000
   453. (0.00314) RY*( 1) C  63           s( 24.57%)p 1.95( 47.91%)d 1.12( 27.52%)
                                           -0.0000 -0.0020  0.4957  0.0225  0.4598
                                            0.0476 -0.3764  0.0168 -0.3507 -0.2801
                                           -0.2336 -0.1292  0.3364 -0.1108
   454. (0.00192) RY*( 2) C  63           s(  0.05%)p99.99( 24.48%)d99.99( 75.47%)
                                            0.0000 -0.0132  0.0186 -0.0168 -0.2514
                                            0.0289 -0.4116 -0.0007 -0.1049  0.2448
                                           -0.1380  0.4798  0.2408  0.6225
   455. (0.00174) RY*( 3) C  63           s(  0.06%)p99.99( 72.20%)d99.99( 27.74%)
                                           -0.0000  0.0235  0.0063  0.0262  0.5004
                                           -0.0263  0.6824 -0.0312  0.0596  0.1347
                                           -0.1330  0.1777  0.3291  0.3189
   456. (0.00069) RY*( 4) C  63           s(  3.13%)p23.51( 73.70%)d 7.39( 23.17%)
                                            0.0000  0.0002  0.1771 -0.0031 -0.0745
                                            0.0112  0.2590  0.0028 -0.8150  0.2364
                                            0.1431  0.0676 -0.3867  0.0342
   457. (0.00021) RY*( 5) C  63           s( 16.33%)p 2.11( 34.49%)d 3.01( 49.18%)
                                           -0.0000  0.0014  0.4041  0.0035  0.4176
                                            0.0148 -0.2088  0.0030  0.3559  0.3784
                                            0.3667  0.2658 -0.3757 -0.0490
   458. (0.00005) RY*( 6) C  63           s( 37.46%)p 0.77( 28.92%)d 0.90( 33.61%)
   459. (0.00000) RY*( 7) C  63           s( 13.51%)p 0.98( 13.21%)d 5.42( 73.28%)
   460. (0.00000) RY*( 8) C  63           s(  4.35%)p 0.89(  3.87%)d21.11( 91.78%)
   461. (0.00000) RY*( 9) C  63           s(  0.50%)p 3.51(  1.74%)d99.99( 97.76%)
   462. (0.00073) RY*( 1) H  64           s(100.00%)
                                            0.0011  1.0000
   463. (0.00221) RY*( 1) H  65           s(100.00%)
                                            0.0048  1.0000
   464. (0.00222) RY*( 1) H  66           s(100.00%)
                                            0.0051  1.0000
   465. (0.00304) RY*( 1) C  67           s( 25.31%)p 1.97( 49.74%)d 0.99( 24.95%)
                                            0.0000 -0.0025  0.5031  0.0136  0.1908
                                            0.0210 -0.6553 -0.0505  0.1687 -0.2127
                                            0.0145  0.2546 -0.1884 -0.3221
   466. (0.00191) RY*( 2) C  67           s(  0.14%)p99.99( 26.38%)d99.99( 73.47%)
                                            0.0000 -0.0127  0.0357  0.0078 -0.2293
                                            0.0307 -0.0402 -0.0037  0.4567 -0.5897
                                            0.4092 -0.2137  0.2134  0.3583
   467. (0.00168) RY*( 3) C  67           s(  0.04%)p99.99( 66.10%)d99.99( 33.86%)
                                           -0.0000  0.0202 -0.0053  0.0210  0.4055
                                           -0.0396  0.0823  0.0163 -0.6982 -0.5075
                                            0.2317  0.1162  0.0843  0.0825
   468. (0.00073) RY*( 4) C  67           s(  1.16%)p71.54( 82.67%)d14.00( 16.18%)
                                            0.0000 -0.0012  0.1075  0.0047  0.8312
                                            0.0071  0.1154 -0.0038  0.3498  0.1751
                                           -0.0607 -0.2469  0.1576  0.2040
   469. (0.00025) RY*( 5) C  67           s( 21.12%)p 1.30( 27.40%)d 2.44( 51.48%)
                                            0.0000  0.0043  0.4596  0.0034 -0.1907
                                            0.0028 -0.3285 -0.0099 -0.3600  0.2794
                                           -0.1079 -0.3205  0.1803  0.5384
   470. (0.00005) RY*( 6) C  67           s( 34.86%)p 0.84( 29.17%)d 1.03( 35.97%)
   471. (0.00000) RY*( 7) C  67           s(  0.10%)p 4.49(  0.45%)d99.99( 99.45%)
   472. (0.00000) RY*( 8) C  67           s( 12.69%)p 1.20( 15.22%)d 5.68( 72.09%)
   473. (0.00001) RY*( 9) C  67           s(  4.54%)p 0.75(  3.41%)d20.30( 92.06%)
   474. (0.00199) RY*( 1) H  68           s(100.00%)
                                            0.0046  1.0000
   475. (0.00194) RY*( 1) H  69           s(100.00%)
                                            0.0042  1.0000
   476. (0.00069) RY*( 1) H  70           s(100.00%)
                                            0.0010  1.0000
   477. (0.00204) RY*( 1) C  71           s(  0.03%)p99.99( 83.10%)d99.99( 16.87%)
                                           -0.0000  0.0016  0.0178  0.0077  0.4361
                                            0.0138  0.7989 -0.0011 -0.0478 -0.2384
                                           -0.1134 -0.1423 -0.2802  0.0161
   478. (0.00195) RY*( 2) C  71           s(  5.49%)p16.19( 88.97%)d 1.01(  5.54%)
                                           -0.0000  0.0079  0.2343  0.0081  0.3144
                                           -0.0057 -0.1955 -0.0090 -0.8674  0.1158
                                            0.0162  0.0099 -0.0037  0.2040
   479. (0.00072) RY*( 3) C  71           s( 19.98%)p 3.98( 79.50%)d 0.03(  0.52%)
                                            0.0000  0.0089  0.4469  0.0128 -0.7650
                                           -0.0050  0.3779  0.0138 -0.2581 -0.0482
                                           -0.0343  0.0036  0.0103 -0.0400
   480. (0.00015) RY*( 4) C  71           s( 32.94%)p 0.33( 10.89%)d 1.70( 56.16%)
                                            0.0000 -0.0042  0.5740 -0.0057  0.2989
                                            0.0001 -0.0914  0.0119  0.1053 -0.1827
                                            0.1307  0.1289  0.2218 -0.6673
   481. (0.00011) RY*( 5) C  71           s( 40.19%)p 0.48( 19.46%)d 1.00( 40.36%)
                                           -0.0000 -0.0078  0.6339  0.0047  0.1514
                                           -0.0002 -0.1045 -0.0123  0.4007  0.1727
                                           -0.2188 -0.0273 -0.1024  0.5609
   482. (0.00004) RY*( 6) C  71           s(  0.32%)p49.16( 15.90%)d99.99( 83.78%)
   483. (0.00002) RY*( 7) C  71           s(  0.49%)p 2.75(  1.35%)d99.99( 98.16%)
   484. (0.00001) RY*( 8) C  71           s(  0.43%)p 1.88(  0.81%)d99.99( 98.75%)
   485. (0.00000) RY*( 9) C  71           s(  0.12%)p 1.64(  0.21%)d99.99( 99.67%)
   486. (0.00200) RY*( 1) H  72           s(100.00%)
                                            0.0019  1.0000
   487. (0.00128) RY*( 1) H  73           s(100.00%)
                                            0.0008  1.0000
   488. (0.00241) RY*( 1) H  74           s(100.00%)
                                            0.0022  1.0000
   489. (0.02672) BD*( 1) O   1 - H   2  
                ( 24.76%)   0.4976* O   1 s( 22.02%)p 3.54( 77.88%)d 0.00(  0.10%)
                                            0.0002  0.4691  0.0116 -0.5651 -0.0129
                                           -0.5921 -0.0335 -0.3279  0.0106  0.0156
                                            0.0212  0.0154  0.0072  0.0013
                ( 75.24%)  -0.8674* H   2 s(100.00%)
                                            0.9999 -0.0149
   490. (0.03606) BD*( 1) O   1 - C  27  
                ( 32.22%)   0.5677* O   1 s( 35.69%)p 1.80( 64.24%)d 0.00(  0.07%)
                                            0.0001 -0.5974  0.0038 -0.0714 -0.0053
                                           -0.6562 -0.0022  0.4545 -0.0061  0.0004
                                           -0.0047  0.0223  0.0121 -0.0063
                ( 67.78%)  -0.8233* C  27 s( 19.74%)p 4.05( 79.98%)d 0.01(  0.28%)
                                            0.0002 -0.4434 -0.0281  0.0484 -0.0141
                                            0.7146  0.0157 -0.5341 -0.0321 -0.0039
                                            0.0043  0.0433  0.0298 -0.0013
   491. (0.02622) BD*( 1) O   3 - H   4  
                ( 25.12%)   0.5012* O   3 s( 22.23%)p 3.49( 77.67%)d 0.00(  0.10%)
                                           -0.0001 -0.4714 -0.0117 -0.1714 -0.0284
                                           -0.1736 -0.0067 -0.8460 -0.0244  0.0013
                                            0.0068 -0.0095  0.0010 -0.0296
                ( 74.88%)  -0.8653* H   4 s(100.00%)
                                           -0.9999  0.0128
   492. (0.00911) BD*( 1) O   3 - C  48  
                ( 32.96%)   0.5741* O   3 s( 33.42%)p 1.99( 66.51%)d 0.00(  0.07%)
                                           -0.0000  0.5781  0.0010 -0.7960 -0.0014
                                           -0.1120 -0.0063 -0.1370 -0.0116  0.0037
                                           -0.0040  0.0007  0.0241 -0.0109
                ( 67.04%)  -0.8188* C  48 s( 21.43%)p 3.65( 78.29%)d 0.01(  0.27%)
                                            0.0000  0.4611  0.0412  0.8628  0.0521
                                            0.1118 -0.0149  0.1515 -0.0101  0.0121
                                            0.0161  0.0026  0.0424 -0.0230
   493. (0.08679) BD*( 1) O   5 - C  23  
                ( 30.29%)   0.5504* O   5 s( 37.88%)p 1.64( 62.05%)d 0.00(  0.07%)
                                           -0.0000 -0.6154 -0.0099 -0.5867 -0.0109
                                            0.3482  0.0030  0.3936 -0.0036  0.0118
                                            0.0180 -0.0132 -0.0038 -0.0026
                ( 69.71%)  -0.8349* C  23 s( 27.40%)p 2.64( 72.28%)d 0.01(  0.32%)
                                            0.0002 -0.5228  0.0261  0.6326  0.0091
                                           -0.3427 -0.0173 -0.4492 -0.0536  0.0308
                                            0.0369 -0.0189 -0.0209  0.0120
   494. (0.11936) BD*( 1) O   5 - C  31  
                ( 28.36%)   0.5325* O   5 s( 32.11%)p 2.11( 67.84%)d 0.00(  0.05%)
                                            0.0002  0.5667 -0.0039 -0.7567  0.0032
                                            0.0817  0.0022 -0.3146  0.0135  0.0003
                                            0.0180  0.0021  0.0111  0.0029
                ( 71.64%)  -0.8464* C  31 s( 16.74%)p 4.96( 82.97%)d 0.02(  0.30%)
                                           -0.0002  0.4089  0.0137  0.8463  0.0206
                                           -0.1787  0.0171  0.2809  0.0443 -0.0147
                                            0.0252 -0.0041  0.0413 -0.0198
   495. (0.02835) BD*( 1) O   6 - C  51  
                ( 31.71%)   0.5631* O   6 s( 33.30%)p 2.00( 66.63%)d 0.00(  0.07%)
                                           -0.0000 -0.5771  0.0005 -0.3834 -0.0031
                                            0.6070  0.0049  0.3883 -0.0007  0.0131
                                            0.0155 -0.0155  0.0026 -0.0042
                ( 68.29%)  -0.8264* C  51 s( 19.58%)p 4.09( 80.14%)d 0.01(  0.29%)
                                            0.0000 -0.4412 -0.0331  0.4180  0.0173
                                           -0.6756 -0.0175 -0.4110 -0.0266  0.0333
                                            0.0199 -0.0317  0.0161  0.0095
   496. (0.00581) BD*( 1) O   6 - C  67  
                ( 31.25%)   0.5590* O   6 s( 30.11%)p 2.32( 69.82%)d 0.00(  0.07%)
                                           -0.0001 -0.5487 -0.0098  0.0490  0.0109
                                           -0.7381 -0.0162  0.3879 -0.0111 -0.0028
                                            0.0031  0.0224  0.0122 -0.0047
                ( 68.75%)  -0.8292* C  67 s( 22.18%)p 3.49( 77.51%)d 0.01(  0.30%)
                                           -0.0002 -0.4703 -0.0250 -0.0632  0.0133
                                            0.7710  0.0274 -0.4161 -0.0511  0.0061
                                           -0.0027  0.0398  0.0365  0.0088
   497. (0.03098) BD*( 1) O   7 - H   8  
                ( 24.48%)   0.4948* O   7 s( 22.93%)p 3.36( 76.97%)d 0.00(  0.10%)
                                           -0.0002 -0.4788 -0.0108 -0.6480 -0.0087
                                            0.2479  0.0300  0.5356  0.0216  0.0012
                                            0.0236  0.0006 -0.0202  0.0031
                ( 75.52%)  -0.8690* H   8 s(100.00%)
                                           -0.9999  0.0137
   498. (0.03681) BD*( 1) O   7 - C  28  
                ( 31.87%)   0.5646* O   7 s( 34.59%)p 1.89( 65.34%)d 0.00(  0.07%)
                                            0.0001 -0.5881  0.0039 -0.1054  0.0066
                                           -0.7388  0.0006 -0.3106 -0.0013 -0.0147
                                           -0.0021 -0.0118  0.0144  0.0104
                ( 68.13%)  -0.8254* C  28 s( 17.78%)p 4.61( 81.94%)d 0.02(  0.28%)
                                            0.0002 -0.4211 -0.0226  0.1224  0.0264
                                            0.8167  0.0290  0.3683  0.0172 -0.0103
                                           -0.0056 -0.0321  0.0378  0.0147
   499. (0.02931) BD*( 1) O   9 - C  34  
                ( 31.51%)   0.5614* O   9 s( 33.44%)p 1.99( 66.49%)d 0.00(  0.06%)
                                           -0.0000 -0.5783  0.0010 -0.0865  0.0008
                                           -0.5704 -0.0053 -0.5762 -0.0006 -0.0028
                                           -0.0071 -0.0189  0.0056 -0.0139
                ( 68.49%)  -0.8276* C  34 s( 19.52%)p 4.11( 80.21%)d 0.01(  0.27%)
                                            0.0001 -0.4400 -0.0401  0.1144 -0.0015
                                            0.6391  0.0156  0.6153  0.0422 -0.0067
                                           -0.0073 -0.0447  0.0223 -0.0098
   500. (0.00692) BD*( 1) O   9 - C  59  
                ( 30.58%)   0.5530* O   9 s( 30.02%)p 2.33( 69.91%)d 0.00(  0.06%)
                                            0.0001  0.5479  0.0088  0.2378  0.0003
                                           -0.7793 -0.0139  0.1866 -0.0153 -0.0112
                                            0.0073 -0.0171 -0.0123 -0.0042
                ( 69.42%)  -0.8332* C  59 s( 21.27%)p 3.69( 78.43%)d 0.01(  0.31%)
                                            0.0001  0.4606  0.0236 -0.2594 -0.0192
                                            0.8249  0.0343 -0.1824 -0.0421 -0.0265
                                            0.0061 -0.0186 -0.0374 -0.0241
   501. (0.03135) BD*( 1) O  10 - C  46  
                ( 31.62%)   0.5624* O  10 s( 32.68%)p 2.06( 67.25%)d 0.00(  0.07%)
                                           -0.0000 -0.5717  0.0004 -0.7934 -0.0040
                                           -0.0393  0.0049  0.2035  0.0029 -0.0126
                                            0.0061  0.0006 -0.0179  0.0130
                ( 68.38%)  -0.8269* C  46 s( 19.84%)p 4.03( 79.88%)d 0.01(  0.29%)
                                           -0.0000 -0.4440 -0.0350  0.8686  0.0295
                                            0.0221  0.0230 -0.2058 -0.0055 -0.0036
                                            0.0216  0.0001 -0.0437  0.0217
   502. (0.00613) BD*( 1) O  10 - C  63  
                ( 31.80%)   0.5640* O  10 s( 29.69%)p 2.37( 70.24%)d 0.00(  0.07%)
                                           -0.0001 -0.5448 -0.0093  0.3232  0.0214
                                           -0.6635  0.0018 -0.3966 -0.0062  0.0046
                                            0.0025 -0.0184  0.0180  0.0059
                ( 68.20%)  -0.8258* C  63 s( 22.53%)p 3.43( 77.17%)d 0.01(  0.30%)
                                           -0.0002 -0.4740 -0.0256 -0.3302  0.0156
                                            0.6918  0.0546  0.4248  0.0202  0.0277
                                            0.0174 -0.0364  0.0226  0.0083
   503. (0.02895) BD*( 1) O  11 - C  21  
                ( 32.00%)   0.5656* O  11 s( 34.20%)p 1.92( 65.73%)d 0.00(  0.07%)
                                           -0.0000 -0.5848  0.0002 -0.6141 -0.0002
                                           -0.5045 -0.0063 -0.1596 -0.0042 -0.0203
                                            0.0015 -0.0005 -0.0113  0.0124
                ( 68.00%)  -0.8246* C  21 s( 21.01%)p 3.75( 78.71%)d 0.01(  0.28%)
                                           -0.0000 -0.4559 -0.0476  0.6583  0.0427
                                            0.5720  0.0031  0.1574 -0.0002 -0.0445
                                           -0.0123 -0.0095 -0.0066  0.0234
   504. (0.00698) BD*( 1) O  11 - C  55  
                ( 31.45%)   0.5608* O  11 s( 29.41%)p 2.40( 70.52%)d 0.00(  0.07%)
                                            0.0001  0.5422  0.0069  0.0528 -0.0170
                                           -0.4733 -0.0148 -0.6913 -0.0035 -0.0059
                                           -0.0130  0.0165 -0.0012  0.0154
                ( 68.55%)  -0.8280* C  55 s( 22.10%)p 3.51( 77.59%)d 0.01(  0.30%)
                                            0.0001  0.4695  0.0246 -0.0591 -0.0388
                                            0.4865  0.0113  0.7295  0.0451 -0.0032
                                           -0.0058  0.0441 -0.0141  0.0290
   505. (0.05094) BD*( 1) O  12 - C  23  
                ( 32.37%)   0.5690* O  12 s( 40.95%)p 1.44( 58.96%)d 0.00(  0.09%)
                                           -0.0000  0.6397  0.0170 -0.6989 -0.0189
                                           -0.1335  0.0034 -0.2880 -0.0071 -0.0008
                                            0.0207  0.0002  0.0203 -0.0059
                ( 67.63%)  -0.8223* C  23 s( 27.90%)p 2.58( 71.84%)d 0.01(  0.27%)
                                           -0.0002  0.5249 -0.0583  0.5034  0.0372
                                           -0.4932  0.0061  0.4668  0.0480 -0.0307
                                            0.0335 -0.0219  0.0110 -0.0018
   506. (0.20258) BD*( 2) O  12 - C  23  
                ( 29.58%)   0.5438* O  12 s(  5.15%)p18.40( 94.72%)d 0.03(  0.13%)
                                            0.0000 -0.2268 -0.0065 -0.1427  0.0032
                                           -0.9238 -0.0097  0.2706  0.0044  0.0261
                                           -0.0045  0.0211  0.0132 -0.0038
                ( 70.42%)  -0.8392* C  23 s(  3.42%)p28.15( 96.13%)d 0.13(  0.46%)
                                            0.0001 -0.1831  0.0252 -0.5802  0.0023
                                           -0.7892  0.0338  0.0010 -0.0249 -0.0374
                                           -0.0157 -0.0293 -0.0443  0.0100
   507. (0.03057) BD*( 1) N  13 - C  18  
                ( 36.05%)   0.6004* N  13 s( 32.04%)p 2.12( 67.93%)d 0.00(  0.03%)
                                           -0.0001 -0.5661 -0.0016  0.2291 -0.0087
                                            0.0311  0.0021 -0.7910  0.0025 -0.0030
                                            0.0034  0.0012  0.0020 -0.0157
                ( 63.95%)  -0.7997* C  18 s( 22.82%)p 3.38( 77.04%)d 0.01(  0.14%)
                                           -0.0001 -0.4776 -0.0090 -0.2417  0.0099
                                           -0.0064 -0.0067  0.8431  0.0310 -0.0007
                                            0.0160  0.0011 -0.0018 -0.0338
   508. (0.05993) BD*( 1) N  13 - C  27  
                ( 37.33%)   0.6110* N  13 s( 33.14%)p 2.02( 66.82%)d 0.00(  0.03%)
                                            0.0001  0.5757 -0.0044 -0.1161  0.0045
                                           -0.6574  0.0036 -0.4716 -0.0104  0.0021
                                           -0.0026  0.0143 -0.0114  0.0011
                ( 62.67%)  -0.7916* C  27 s( 23.30%)p 3.29( 76.56%)d 0.01(  0.14%)
                                           -0.0002  0.4824  0.0156  0.0978 -0.0068
                                            0.6891  0.0049  0.5296  0.0267  0.0071
                                            0.0058  0.0305 -0.0195  0.0015
   509. (0.03699) BD*( 1) N  13 - C  31  
                ( 37.67%)   0.6138* N  13 s( 33.64%)p 1.97( 66.32%)d 0.00(  0.04%)
                                           -0.0001 -0.5799 -0.0073 -0.4911  0.0032
                                           -0.5998  0.0143  0.2492  0.0078 -0.0168
                                            0.0078  0.0039 -0.0001  0.0052
                ( 62.33%)  -0.7895* C  31 s( 26.17%)p 2.82( 73.70%)d 0.01(  0.14%)
                                            0.0000 -0.5110 -0.0227  0.4759  0.0312
                                            0.6596  0.0142 -0.2715 -0.0232 -0.0279
                                            0.0108  0.0132  0.0104  0.0135
   510. (0.01466) BD*( 1) C  14 - H  15  
                ( 36.54%)   0.6045* C  14 s( 21.21%)p 3.71( 78.74%)d 0.00(  0.05%)
                                           -0.0002  0.4605 -0.0036 -0.6613  0.0013
                                           -0.4359 -0.0127 -0.3992  0.0245  0.0125
                                            0.0151  0.0087  0.0064 -0.0017
                ( 63.46%)  -0.7966* H  15 s(100.00%)
                                            1.0000 -0.0052
   511. (0.01491) BD*( 1) C  14 - H  16  
                ( 38.28%)   0.6187* C  14 s( 23.01%)p 3.34( 76.94%)d 0.00(  0.05%)
                                           -0.0002  0.4797  0.0021  0.1036 -0.0246
                                           -0.3719 -0.0080  0.7871 -0.0104 -0.0012
                                            0.0050 -0.0152 -0.0031  0.0159
                ( 61.72%)  -0.7856* H  16 s(100.00%)
                                            1.0000 -0.0031
   512. (0.03056) BD*( 1) C  14 - C  28  
                ( 51.19%)   0.7154* C  14 s( 27.73%)p 2.60( 72.23%)d 0.00(  0.04%)
                                            0.0004  0.5266 -0.0007  0.7079 -0.0004
                                           -0.0962 -0.0267 -0.4596  0.0015 -0.0024
                                           -0.0157  0.0018  0.0113 -0.0001
                ( 48.81%)  -0.6987* C  28 s( 27.26%)p 2.67( 72.69%)d 0.00(  0.05%)
                                           -0.0001  0.5221  0.0026 -0.6769 -0.0014
                                            0.1479 -0.0312  0.4957 -0.0120 -0.0042
                                           -0.0172  0.0019  0.0119 -0.0001
   513. (0.02349) BD*( 1) C  14 - C  46  
                ( 49.69%)   0.7049* C  14 s( 27.91%)p 2.58( 72.05%)d 0.00(  0.04%)
                                           -0.0002 -0.5282 -0.0067  0.2227  0.0188
                                           -0.8132 -0.0038 -0.0916 -0.0298  0.0088
                                            0.0002 -0.0024  0.0147  0.0093
                ( 50.31%)  -0.7093* C  46 s( 27.94%)p 2.58( 72.01%)d 0.00(  0.05%)
                                            0.0001 -0.5285 -0.0117 -0.2710  0.0262
                                            0.7984  0.0008  0.0867 -0.0331  0.0101
                                            0.0003 -0.0044  0.0153  0.0101
   514. (0.03632) BD*( 1) C  17 - C  29  
                ( 48.49%)   0.6964* C  17 s( 26.34%)p 2.79( 73.62%)d 0.00(  0.04%)
                                           -0.0001 -0.5132 -0.0070  0.8038 -0.0092
                                            0.0054 -0.0089  0.2996  0.0110 -0.0004
                                           -0.0101  0.0003 -0.0151  0.0067
                ( 51.51%)  -0.7177* C  29 s( 28.47%)p 2.51( 71.49%)d 0.00(  0.04%)
                                           -0.0005 -0.5335 -0.0089 -0.7542  0.0074
                                            0.0579  0.0012 -0.3776  0.0109  0.0010
                                           -0.0117  0.0017 -0.0146  0.0045
   515. (0.04332) BD*( 1) C  17 - C  31  
                ( 49.29%)   0.7021* C  17 s( 23.49%)p 3.25( 76.45%)d 0.00(  0.05%)
                                           -0.0000 -0.4847  0.0001  0.0154  0.0020
                                            0.0566 -0.0202 -0.8721 -0.0137  0.0009
                                           -0.0023  0.0056  0.0011 -0.0222
                ( 50.71%)  -0.7121* C  31 s( 31.48%)p 2.18( 68.48%)d 0.00(  0.05%)
                                           -0.0002 -0.5605  0.0246 -0.0190  0.0149
                                           -0.0819 -0.0249  0.8223 -0.0250 -0.0009
                                            0.0011  0.0003  0.0016 -0.0211
   516. (0.03316) BD*( 1) C  17 - C  44  
                ( 49.41%)   0.7030* C  17 s( 24.61%)p 3.06( 75.35%)d 0.00(  0.04%)
                                           -0.0001 -0.4960  0.0083 -0.4375  0.0083
                                            0.6812 -0.0097  0.3117  0.0248  0.0155
                                            0.0051 -0.0076  0.0074  0.0082
                ( 50.59%)  -0.7112* C  44 s( 26.41%)p 2.78( 73.55%)d 0.00(  0.04%)
                                           -0.0002 -0.5138  0.0099  0.4392  0.0029
                                           -0.6931 -0.0024 -0.2476  0.0309  0.0134
                                            0.0062 -0.0100  0.0073  0.0059
   517. (0.04075) BD*( 1) C  17 - C  51  
                ( 47.79%)   0.6913* C  17 s( 25.51%)p 2.92( 74.45%)d 0.00(  0.04%)
                                           -0.0003 -0.5051 -0.0048 -0.4016  0.0123
                                           -0.7293  0.0022  0.2260  0.0088 -0.0145
                                            0.0035  0.0071  0.0091  0.0086
                ( 52.21%)  -0.7226* C  51 s( 28.40%)p 2.52( 71.56%)d 0.00(  0.04%)
                                           -0.0002 -0.5329 -0.0013  0.3374  0.0026
                                            0.7246 -0.0229 -0.2760  0.0061 -0.0131
                                            0.0052  0.0098  0.0098  0.0055
   518. (0.01561) BD*( 1) C  18 - H  19  
                ( 38.67%)   0.6218* C  18 s( 24.01%)p 3.16( 75.93%)d 0.00(  0.06%)
                                           -0.0001  0.4900 -0.0048 -0.7225  0.0058
                                           -0.4821  0.0193  0.0659  0.0107  0.0187
                                           -0.0021 -0.0001  0.0075 -0.0136
                ( 61.33%)  -0.7832* H  19 s(100.00%)
                                            1.0000 -0.0029
   519. (0.01739) BD*( 1) C  18 - H  20  
                ( 39.19%)   0.6261* C  18 s( 22.93%)p 3.36( 77.00%)d 0.00(  0.06%)
                                            0.0002 -0.4788  0.0085  0.2061  0.0151
                                           -0.8244  0.0184 -0.2176 -0.0050  0.0083
                                            0.0030 -0.0090  0.0179  0.0127
                ( 60.81%)  -0.7798* H  20 s(100.00%)
                                           -1.0000  0.0033
   520. (0.01977) BD*( 1) C  18 - C  71  
                ( 49.26%)   0.7019* C  18 s( 30.25%)p 2.30( 69.72%)d 0.00(  0.04%)
                                           -0.0002 -0.5499 -0.0110 -0.6131  0.0049
                                            0.2938  0.0023 -0.4841 -0.0236  0.0078
                                           -0.0150  0.0070 -0.0068  0.0002
                ( 50.74%)  -0.7123* C  71 s( 28.99%)p 2.45( 70.97%)d 0.00(  0.04%)
                                           -0.0003 -0.5384 -0.0091  0.5832  0.0085
                                           -0.2989 -0.0034  0.5293 -0.0011  0.0083
                                           -0.0144  0.0075 -0.0059 -0.0016
   521. (0.03387) BD*( 1) C  21 - H  22  
                ( 39.05%)   0.6249* C  21 s( 23.46%)p 3.26( 76.47%)d 0.00(  0.07%)
                                           -0.0002  0.4843 -0.0068  0.0727 -0.0243
                                            0.4992 -0.0089 -0.7138  0.0090  0.0024
                                           -0.0054 -0.0211 -0.0082  0.0118
                ( 60.95%)  -0.7807* H  22 s(100.00%)
                                            1.0000 -0.0076
   522. (0.03045) BD*( 1) C  21 - C  42  
                ( 50.01%)   0.7072* C  21 s( 27.49%)p 2.64( 72.46%)d 0.00(  0.04%)
                                           -0.0000  0.5244 -0.0005 -0.2100 -0.0471
                                            0.4781  0.0035  0.6696 -0.0360 -0.0041
                                           -0.0053  0.0153 -0.0047  0.0119
                ( 49.99%)  -0.7071* C  42 s( 25.39%)p 2.94( 74.57%)d 0.00(  0.04%)
                                            0.0002  0.5038 -0.0050  0.0510 -0.0421
                                           -0.5062  0.0206 -0.6958 -0.0224 -0.0031
                                           -0.0047  0.0170 -0.0059  0.0097
   523. (0.04504) BD*( 1) C  21 - C  53  
                ( 51.95%)   0.7207* C  21 s( 27.88%)p 2.58( 72.07%)d 0.00(  0.05%)
                                            0.0002  0.5278 -0.0168  0.7153  0.0068
                                           -0.4389 -0.0097  0.1234 -0.0329 -0.0144
                                            0.0072 -0.0031  0.0109 -0.0081
                ( 48.05%)  -0.6932* C  53 s( 24.76%)p 3.04( 75.20%)d 0.00(  0.04%)
                                            0.0001  0.4976 -0.0031 -0.7877  0.0128
                                            0.2747 -0.0203 -0.2319 -0.0408 -0.0122
                                            0.0073 -0.0035  0.0111 -0.0097
   524. (0.07688) BD*( 1) C  23 - C  33  
                ( 52.46%)   0.7243* C  23 s( 41.24%)p 1.42( 58.72%)d 0.00(  0.05%)
                                           -0.0003 -0.6405 -0.0461  0.0642 -0.0191
                                            0.1018  0.0054  0.7562 -0.0201 -0.0026
                                           -0.0059 -0.0029  0.0002 -0.0206
                ( 47.54%)  -0.6895* C  33 s( 22.29%)p 3.48( 77.65%)d 0.00(  0.06%)
                                            0.0001 -0.4721  0.0086 -0.0679 -0.0133
                                           -0.0791  0.0048 -0.8748 -0.0071 -0.0009
                                           -0.0015 -0.0049  0.0004 -0.0243
   525. (0.01752) BD*( 1) C  24 - H  25  
                ( 38.40%)   0.6197* C  24 s( 22.29%)p 3.48( 77.66%)d 0.00(  0.05%)
                                            0.0002 -0.4721  0.0074 -0.1974 -0.0138
                                           -0.1191 -0.0262 -0.8500  0.0099 -0.0008
                                           -0.0077 -0.0031  0.0005 -0.0217
                ( 61.60%)  -0.7848* H  25 s(100.00%)
                                           -1.0000  0.0044
   526. (0.01332) BD*( 1) C  24 - H  26  
                ( 38.16%)   0.6177* C  24 s( 22.44%)p 3.45( 77.50%)d 0.00(  0.05%)
                                            0.0001 -0.4737 -0.0065 -0.2899 -0.0081
                                           -0.7113  0.0079  0.4295 -0.0200 -0.0101
                                            0.0065  0.0164  0.0108  0.0013
                ( 61.84%)  -0.7864* H  26 s(100.00%)
                                           -1.0000  0.0021
   527. (0.01393) BD*( 1) C  24 - C  39  
                ( 50.12%)   0.7080* C  24 s( 27.76%)p 2.60( 72.20%)d 0.00(  0.04%)
                                            0.0002  0.5268  0.0016  0.4014  0.0325
                                           -0.6894  0.0160 -0.2902 -0.0130 -0.0109
                                           -0.0050  0.0109 -0.0099 -0.0057
                ( 49.88%)  -0.7062* C  39 s( 28.00%)p 2.57( 71.96%)d 0.00(  0.04%)
                                            0.0002  0.5291  0.0045 -0.3684  0.0293
                                            0.7059  0.0238  0.2900 -0.0087 -0.0138
                                           -0.0062  0.0107 -0.0066 -0.0055
   528. (0.03205) BD*( 1) C  24 - C  51  
                ( 50.29%)   0.7092* C  24 s( 27.36%)p 2.65( 72.60%)d 0.00(  0.04%)
                                            0.0003  0.5231  0.0020 -0.8452 -0.0099
                                           -0.0557  0.0298 -0.0870 -0.0025  0.0046
                                            0.0046 -0.0001  0.0162 -0.0098
                ( 49.71%)  -0.7050* C  51 s( 29.64%)p 2.37( 70.31%)d 0.00(  0.05%)
                                            0.0001  0.5444  0.0077  0.8237 -0.0013
                                            0.0700  0.0249  0.1380 -0.0038  0.0038
                                            0.0058 -0.0003  0.0183 -0.0091
   529. (0.07200) BD*( 1) C  27 - C  28  
                ( 49.84%)   0.7060* C  27 s( 29.14%)p 2.43( 70.81%)d 0.00(  0.04%)
                                            0.0003  0.5396 -0.0168 -0.7182  0.0063
                                            0.0583 -0.0086 -0.4344  0.0121 -0.0003
                                            0.0166  0.0006  0.0123 -0.0022
                ( 50.16%)  -0.7082* C  28 s( 26.45%)p 2.78( 73.50%)d 0.00(  0.05%)
                                            0.0003  0.5143 -0.0060  0.7218 -0.0163
                                           -0.0505 -0.0018  0.4594  0.0106 -0.0030
                                            0.0165 -0.0017  0.0140 -0.0028
   530. (0.05884) BD*( 1) C  27 - C  34  
                ( 50.08%)   0.7077* C  27 s( 27.61%)p 2.62( 72.34%)d 0.00(  0.05%)
                                           -0.0000  0.5254 -0.0055  0.6864 -0.0027
                                           -0.0872 -0.0304 -0.4926  0.0326 -0.0022
                                           -0.0188  0.0019  0.0118 -0.0007
                ( 49.92%)  -0.7065* C  34 s( 28.84%)p 2.47( 71.12%)d 0.00(  0.04%)
                                            0.0003  0.5370 -0.0018 -0.7250  0.0123
                                            0.0949 -0.0216  0.4193  0.0125 -0.0037
                                           -0.0158  0.0026  0.0127 -0.0009
   531. (0.04767) BD*( 1) C  28 - C  53  
                ( 50.14%)   0.7081* C  28 s( 28.31%)p 2.53( 71.64%)d 0.00(  0.05%)
                                            0.0000  0.5321 -0.0045  0.0655 -0.0047
                                            0.5525 -0.0209 -0.6374 -0.0114  0.0019
                                           -0.0036 -0.0181 -0.0075  0.0074
                ( 49.86%)  -0.7061* C  53 s( 27.04%)p 2.70( 72.92%)d 0.00(  0.04%)
                                            0.0002  0.5200  0.0018 -0.0534 -0.0003
                                           -0.5511 -0.0313  0.6491 -0.0158  0.0020
                                           -0.0037 -0.0168 -0.0068  0.0078
   532. (0.01943) BD*( 1) C  29 - H  30  
                ( 37.45%)   0.6120* C  29 s( 19.34%)p 4.17( 80.59%)d 0.00(  0.07%)
                                           -0.0003  0.4397 -0.0067  0.1258 -0.0034
                                            0.3450 -0.0014 -0.8192 -0.0006  0.0022
                                           -0.0048 -0.0147 -0.0022  0.0206
                ( 62.55%)  -0.7909* H  30 s(100.00%)
                                            1.0000 -0.0041
   533. (0.02290) BD*( 1) C  29 - C  36  
                ( 48.45%)   0.6961* C  29 s( 25.75%)p 2.88( 74.21%)d 0.00(  0.04%)
                                           -0.0000 -0.5074 -0.0032  0.5266 -0.0082
                                           -0.5381 -0.0251 -0.4178  0.0022  0.0146
                                            0.0103 -0.0090 -0.0013  0.0041
                ( 51.55%)  -0.7180* C  36 s( 26.41%)p 2.79( 73.55%)d 0.00(  0.04%)
                                           -0.0002 -0.5139  0.0028 -0.6091 -0.0131
                                            0.4862 -0.0140  0.3574  0.0062  0.0146
                                            0.0097 -0.0095  0.0002  0.0039
   534. (0.02616) BD*( 1) C  29 - C  53  
                ( 50.13%)   0.7081* C  29 s( 26.40%)p 2.79( 73.55%)d 0.00(  0.04%)
                                            0.0002  0.5139 -0.0025 -0.3701  0.0218
                                           -0.7660 -0.0009 -0.1040 -0.0203  0.0148
                                            0.0028  0.0051 -0.0092 -0.0091
                ( 49.87%)  -0.7062* C  53 s( 25.88%)p 2.86( 74.08%)d 0.00(  0.04%)
                                            0.0000  0.5087 -0.0035  0.4973  0.0154
                                            0.6716  0.0005  0.2031 -0.0307  0.0136
                                            0.0043  0.0072 -0.0078 -0.0085
   535. (0.02680) BD*( 1) C  31 - H  32  
                ( 37.05%)   0.6087* C  31 s( 25.55%)p 2.91( 74.38%)d 0.00(  0.07%)
                                            0.0004 -0.5055 -0.0048  0.2269 -0.0198
                                           -0.7234  0.0131 -0.4104  0.0027  0.0080
                                            0.0069 -0.0171  0.0160  0.0010
                ( 62.95%)  -0.7934* H  32 s(100.00%)
                                           -1.0000  0.0063
   536. (0.03092) BD*( 1) C  33 - C  39  
                ( 47.38%)   0.6883* C  33 s( 25.39%)p 2.94( 74.57%)d 0.00(  0.04%)
                                            0.0000 -0.5039 -0.0023 -0.3149 -0.0154
                                           -0.7179  0.0151  0.3613  0.0127 -0.0119
                                            0.0037  0.0088  0.0102  0.0069
                ( 52.62%)  -0.7254* C  39 s( 27.09%)p 2.69( 72.87%)d 0.00(  0.04%)
                                           -0.0006 -0.5204  0.0032  0.3189 -0.0137
                                            0.7047  0.0110 -0.3607  0.0037 -0.0115
                                            0.0063  0.0127  0.0076  0.0034
   537. (0.03495) BD*( 1) C  33 - C  44  
                ( 49.70%)   0.7050* C  33 s( 26.42%)p 2.78( 73.54%)d 0.00(  0.04%)
                                           -0.0001 -0.5140  0.0017  0.8263 -0.0095
                                            0.1016  0.0125  0.2038  0.0231 -0.0030
                                           -0.0048 -0.0002 -0.0169  0.0086
                ( 50.30%)  -0.7092* C  44 s( 26.24%)p 2.81( 73.71%)d 0.00(  0.04%)
                                           -0.0002 -0.5123  0.0018 -0.8343 -0.0027
                                           -0.0826  0.0057 -0.1821  0.0322 -0.0033
                                           -0.0099 -0.0017 -0.0161  0.0075
   538. (0.04175) BD*( 1) C  33 - C  48  
                ( 46.29%)   0.6804* C  33 s( 25.84%)p 2.87( 74.12%)d 0.00(  0.04%)
                                           -0.0001 -0.5082 -0.0123 -0.4611 -0.0004
                                            0.6835 -0.0069  0.2478  0.0035  0.0161
                                            0.0047 -0.0051  0.0050  0.0080
                ( 53.71%)  -0.7328* C  48 s( 30.23%)p 2.31( 69.73%)d 0.00(  0.04%)
                                           -0.0006 -0.5498  0.0062  0.4268  0.0026
                                           -0.6645  0.0058 -0.2712  0.0075  0.0147
                                            0.0057 -0.0097  0.0067  0.0056
   539. (0.02633) BD*( 1) C  34 - H  35  
                ( 38.30%)   0.6189* C  34 s( 22.75%)p 3.39( 77.18%)d 0.00(  0.06%)
                                            0.0003 -0.4767  0.0176 -0.6243  0.0126
                                            0.3033  0.0031 -0.5384  0.0060  0.0088
                                           -0.0200  0.0098 -0.0069 -0.0029
                ( 61.70%)  -0.7855* H  35 s(100.00%)
                                           -1.0000  0.0060
   540. (0.03292) BD*( 1) C  34 - C  44  
                ( 50.65%)   0.7117* C  34 s( 28.86%)p 2.46( 71.09%)d 0.00(  0.04%)
                                           -0.0001  0.5372  0.0064  0.2648  0.0032
                                            0.6988 -0.0268 -0.3889 -0.0236  0.0094
                                           -0.0042 -0.0149 -0.0101 -0.0032
                ( 49.35%)  -0.7025* C  44 s( 25.13%)p 2.98( 74.82%)d 0.00(  0.05%)
                                            0.0002  0.5013  0.0056 -0.3204  0.0004
                                           -0.7096 -0.0208  0.3751 -0.0284  0.0111
                                           -0.0064 -0.0146 -0.0098 -0.0027
   541. (0.01347) BD*( 1) C  36 - H  37  
                ( 38.43%)   0.6199* C  36 s( 23.42%)p 3.27( 76.53%)d 0.00(  0.05%)
                                            0.0001 -0.4840  0.0001 -0.2167  0.0049
                                           -0.1743 -0.0285 -0.8289  0.0081 -0.0016
                                           -0.0087 -0.0057  0.0007 -0.0195
                ( 61.57%)  -0.7847* H  37 s(100.00%)
                                           -1.0000  0.0023
   542. (0.01163) BD*( 1) C  36 - H  38  
                ( 38.20%)   0.6181* C  36 s( 22.69%)p 3.41( 77.26%)d 0.00(  0.05%)
                                            0.0001 -0.4763 -0.0065  0.0412 -0.0014
                                           -0.7662 -0.0054  0.4283 -0.0199  0.0017
                                           -0.0021  0.0173  0.0153  0.0008
                ( 61.80%)  -0.7861* H  38 s(100.00%)
                                           -1.0000  0.0016
   543. (0.01784) BD*( 1) C  36 - C  42  
                ( 50.71%)   0.7121* C  36 s( 27.32%)p 2.66( 72.63%)d 0.00(  0.04%)
                                            0.0003  0.5227 -0.0044 -0.7609 -0.0168
                                           -0.3811  0.0315 -0.0271  0.0093  0.0159
                                            0.0025  0.0018  0.0087 -0.0100
                ( 49.29%)  -0.7020* C  42 s( 25.38%)p 2.94( 74.58%)d 0.00(  0.04%)
                                            0.0000  0.5037 -0.0021  0.7239 -0.0201
                                            0.4607  0.0437  0.0847  0.0051  0.0138
                                            0.0008  0.0008  0.0116 -0.0104
   544. (0.01432) BD*( 1) C  39 - H  40  
                ( 37.32%)   0.6109* C  39 s( 23.08%)p 3.33( 76.87%)d 0.00(  0.05%)
                                            0.0001 -0.4804 -0.0044 -0.8647  0.0058
                                           -0.0341 -0.0078 -0.1387  0.0219 -0.0011
                                           -0.0075 -0.0002 -0.0194  0.0089
                ( 62.68%)  -0.7917* H  40 s(100.00%)
                                           -1.0000  0.0050
   545. (0.01660) BD*( 1) C  39 - H  41  
                ( 38.40%)   0.6197* C  39 s( 21.68%)p 3.61( 78.26%)d 0.00(  0.06%)
                                           -0.0003  0.4656 -0.0051 -0.1161  0.0264
                                           -0.0514  0.0107 -0.8750 -0.0013  0.0006
                                            0.0076  0.0035  0.0013  0.0221
                ( 61.60%)  -0.7848* H  41 s(100.00%)
                                            1.0000 -0.0036
   546. (0.01806) BD*( 1) C  42 - H  43  
                ( 37.51%)   0.6125* C  42 s( 22.79%)p 3.39( 77.16%)d 0.00(  0.05%)
                                           -0.0002  0.4772  0.0115 -0.6717  0.0122
                                            0.5553 -0.0081 -0.1088 -0.0041 -0.0187
                                            0.0041 -0.0030  0.0043 -0.0107
                ( 62.49%)  -0.7905* H  43 s(100.00%)
                                            1.0000 -0.0030
   547. (0.04290) BD*( 1) C  42 - C  46  
                ( 48.92%)   0.6994* C  42 s( 26.12%)p 2.83( 73.84%)d 0.00(  0.04%)
                                           -0.0001 -0.5111  0.0013  0.1408  0.0339
                                            0.4703 -0.0203 -0.7041 -0.0094 -0.0016
                                            0.0032  0.0165  0.0062 -0.0091
                ( 51.08%)  -0.7147* C  46 s( 28.79%)p 2.47( 71.17%)d 0.00(  0.04%)
                                           -0.0002 -0.5365  0.0063 -0.0966  0.0132
                                           -0.4642 -0.0133  0.6974 -0.0093 -0.0022
                                            0.0040  0.0153  0.0055 -0.0121
   548. (0.02069) BD*( 1) C  44 - H  45  
                ( 36.22%)   0.6018* C  44 s( 22.01%)p 3.54( 77.94%)d 0.00(  0.05%)
                                           -0.0003  0.4691  0.0071 -0.0880  0.0028
                                           -0.0909 -0.0028 -0.8737  0.0046  0.0001
                                            0.0043  0.0046 -0.0001  0.0215
                ( 63.78%)  -0.7986* H  45 s(100.00%)
                                            1.0000 -0.0052
   549. (0.03295) BD*( 1) C  46 - H  47  
                ( 39.59%)   0.6292* C  46 s( 23.39%)p 3.27( 76.55%)d 0.00(  0.06%)
                                            0.0002 -0.4832  0.0194 -0.3976  0.0043
                                           -0.3807  0.0166 -0.6798  0.0017 -0.0086
                                           -0.0161 -0.0150  0.0002 -0.0095
                ( 60.41%)  -0.7772* H  47 s(100.00%)
                                           -1.0000  0.0057
   550. (0.02782) BD*( 1) C  48 - H  49  
                ( 40.44%)   0.6360* C  48 s( 24.70%)p 3.05( 75.23%)d 0.00(  0.07%)
                                           -0.0001  0.4969 -0.0120 -0.2418  0.0232
                                           -0.7298 -0.0071  0.4003 -0.0200  0.0121
                                           -0.0068 -0.0163 -0.0142 -0.0021
                ( 59.56%)  -0.7717* H  49 s(100.00%)
                                            1.0000 -0.0030
   551. (0.01908) BD*( 1) C  48 - H  50  
                ( 39.41%)   0.6278* C  48 s( 23.55%)p 3.24( 76.39%)d 0.00(  0.06%)
                                           -0.0002  0.4853 -0.0024 -0.0945  0.0217
                                           -0.1103 -0.0159 -0.8613  0.0133  0.0006
                                            0.0047  0.0037 -0.0016  0.0246
                ( 60.59%)  -0.7784* H  50 s(100.00%)
                                            1.0000 -0.0032
   552. (0.03224) BD*( 1) C  51 - H  52  
                ( 39.06%)   0.6250* C  51 s( 22.40%)p 3.46( 77.53%)d 0.00(  0.07%)
                                           -0.0003  0.4728 -0.0215 -0.1775  0.0100
                                            0.1040  0.0017 -0.8561  0.0064 -0.0004
                                            0.0080 -0.0046 -0.0000  0.0247
                ( 60.94%)  -0.7806* H  52 s(100.00%)
                                            1.0000 -0.0068
   553. (0.01944) BD*( 1) C  53 - H  54  
                ( 37.25%)   0.6103* C  53 s( 22.06%)p 3.53( 77.88%)d 0.00(  0.06%)
                                            0.0003 -0.4696 -0.0087 -0.3576  0.0103
                                            0.4103 -0.0105  0.6945  0.0043  0.0083
                                            0.0130 -0.0154  0.0004 -0.0090
                ( 62.75%)  -0.7922* H  54 s(100.00%)
                                           -1.0000  0.0031
   554. (0.00922) BD*( 1) C  55 - H  56  
                ( 40.03%)   0.6327* C  55 s( 25.38%)p 2.94( 74.56%)d 0.00(  0.06%)
                                            0.0001 -0.5036 -0.0139  0.7548 -0.0121
                                            0.4027 -0.0108  0.1161 -0.0055 -0.0166
                                           -0.0049  0.0005 -0.0123  0.0126
                ( 59.97%)  -0.7744* H  56 s(100.00%)
                                           -1.0000  0.0010
   555. (0.02306) BD*( 1) C  55 - H  57  
                ( 40.46%)   0.6361* C  55 s( 26.60%)p 2.76( 73.34%)d 0.00(  0.06%)
                                           -0.0001 -0.5156  0.0122 -0.6315  0.0141
                                            0.5693  0.0118 -0.1003  0.0124  0.0194
                                           -0.0027  0.0043 -0.0027  0.0135
                ( 59.54%)  -0.7716* H  57 s(100.00%)
                                           -1.0000  0.0059
   556. (0.02151) BD*( 1) C  55 - H  58  
                ( 40.96%)   0.6400* C  55 s( 25.94%)p 2.85( 74.00%)d 0.00(  0.06%)
                                           -0.0000 -0.5092  0.0137 -0.1611  0.0113
                                           -0.5241  0.0168  0.6624  0.0134 -0.0052
                                            0.0056  0.0213  0.0055 -0.0087
                ( 59.04%)  -0.7684* H  58 s(100.00%)
                                           -1.0000  0.0049
   557. (0.00822) BD*( 1) C  59 - H  60  
                ( 39.69%)   0.6300* C  59 s( 25.39%)p 2.94( 74.54%)d 0.00(  0.06%)
                                            0.0001 -0.5038 -0.0110  0.1496 -0.0053
                                            0.4824 -0.0092  0.7001 -0.0091 -0.0054
                                           -0.0060 -0.0189  0.0027 -0.0137
                ( 60.31%)  -0.7766* H  60 s(100.00%)
                                           -1.0000  0.0009
   558. (0.01912) BD*( 1) C  59 - H  61  
                ( 40.20%)   0.6341* C  59 s( 26.84%)p 2.72( 73.10%)d 0.00(  0.06%)
                                           -0.0001 -0.5179  0.0134  0.4560 -0.0083
                                            0.2836  0.0210 -0.6649  0.0050 -0.0088
                                            0.0167  0.0099 -0.0047 -0.0108
                ( 59.80%)  -0.7733* H  61 s(100.00%)
                                           -1.0000  0.0042
   559. (0.01904) BD*( 1) C  59 - H  62  
                ( 40.44%)   0.6359* C  59 s( 26.53%)p 2.77( 73.41%)d 0.00(  0.06%)
                                           -0.0001 -0.5150  0.0089 -0.8373  0.0053
                                           -0.0168  0.0218 -0.1795  0.0081 -0.0014
                                           -0.0083 -0.0016 -0.0211  0.0089
                ( 59.56%)  -0.7718* H  62 s(100.00%)
                                           -1.0000  0.0036
   560. (0.00917) BD*( 1) C  63 - H  64  
                ( 40.03%)   0.6327* C  63 s( 25.36%)p 2.94( 74.58%)d 0.00(  0.06%)
                                           -0.0001  0.5034  0.0137 -0.8295  0.0166
                                           -0.1606 -0.0021  0.1778 -0.0059  0.0092
                                           -0.0066 -0.0038  0.0193 -0.0098
                ( 59.97%)  -0.7744* H  64 s(100.00%)
                                            1.0000 -0.0011
   561. (0.02319) BD*( 1) C  63 - H  65  
                ( 40.94%)   0.6398* C  63 s( 26.17%)p 2.82( 73.77%)d 0.00(  0.06%)
                                           -0.0001 -0.5113  0.0138 -0.0674  0.0185
                                           -0.6909 -0.0068  0.5052 -0.0136 -0.0035
                                            0.0008  0.0208  0.0125  0.0009
                ( 59.06%)  -0.7685* H  65 s(100.00%)
                                           -1.0000  0.0048
   562. (0.02247) BD*( 1) C  63 - H  66  
                ( 40.86%)   0.6393* C  63 s( 25.98%)p 2.85( 73.96%)d 0.00(  0.06%)
                                           -0.0001 -0.5095  0.0129 -0.4430  0.0193
                                           -0.1116 -0.0086 -0.7283 -0.0068 -0.0050
                                           -0.0180 -0.0040 -0.0061 -0.0144
                ( 59.14%)  -0.7690* H  66 s(100.00%)
                                           -1.0000  0.0051
   563. (0.02117) BD*( 1) C  67 - H  68  
                ( 40.75%)   0.6383* C  67 s( 26.08%)p 2.83( 73.86%)d 0.00(  0.06%)
                                           -0.0001 -0.5105  0.0141  0.4087  0.0034
                                            0.1261 -0.0241  0.7450 -0.0008 -0.0020
                                           -0.0166 -0.0065 -0.0060 -0.0157
                ( 59.25%)  -0.7697* H  68 s(100.00%)
                                           -1.0000  0.0046
   564. (0.02117) BD*( 1) C  67 - H  69  
                ( 40.62%)   0.6374* C  67 s( 26.37%)p 2.79( 73.57%)d 0.00(  0.06%)
                                           -0.0001 -0.5134  0.0110 -0.7904  0.0125
                                           -0.3049 -0.0184  0.1327 -0.0011 -0.0144
                                            0.0069  0.0002 -0.0156  0.0105
                ( 59.38%)  -0.7706* H  69 s(100.00%)
                                           -1.0000  0.0042
   565. (0.00879) BD*( 1) C  67 - H  70  
                ( 39.84%)   0.6312* C  67 s( 25.41%)p 2.93( 74.53%)d 0.00(  0.06%)
                                            0.0001 -0.5039 -0.0128  0.4508 -0.0098
                                           -0.5399  0.0116 -0.5004  0.0057  0.0127
                                            0.0126 -0.0170 -0.0002 -0.0012
                ( 60.16%)  -0.7756* H  70 s(100.00%)
                                           -1.0000  0.0010
   566. (0.00823) BD*( 1) C  71 - H  72  
                ( 39.08%)   0.6251* C  71 s( 23.72%)p 3.21( 76.23%)d 0.00(  0.05%)
                                           -0.0000 -0.4870  0.0029 -0.2291 -0.0065
                                            0.8139 -0.0010  0.2172 -0.0124  0.0084
                                            0.0034 -0.0096  0.0160  0.0086
                ( 60.92%)  -0.7805* H  72 s(100.00%)
                                           -1.0000  0.0019
   567. (0.00602) BD*( 1) C  71 - H  73  
                ( 39.52%)   0.6287* C  71 s( 23.24%)p 3.30( 76.70%)d 0.00(  0.05%)
                                            0.0000 -0.4821  0.0010  0.3080 -0.0118
                                            0.0170  0.0043 -0.8196 -0.0020 -0.0003
                                            0.0148 -0.0003 -0.0026 -0.0175
                ( 60.48%)  -0.7777* H  73 s(100.00%)
                                           -1.0000  0.0008
   568. (0.00868) BD*( 1) C  71 - H  74  
                ( 39.10%)   0.6253* C  71 s( 24.04%)p 3.16( 75.91%)d 0.00(  0.05%)
                                           -0.0000 -0.4903  0.0033 -0.7153 -0.0034
                                           -0.4971  0.0099  0.0092 -0.0105 -0.0190
                                            0.0012 -0.0001 -0.0058  0.0110
                ( 60.90%)  -0.7804* H  74 s(100.00%)
                                           -1.0000  0.0022


 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers)

         [Thresholds for printing:  angular deviation  >  1.0 degree]
                                    hybrid p-character > 25.0%
                                    orbital occupancy  >  0.10e

                                Line of Centers        Hybrid 1              Hybrid 2
                                ---------------  -------------------   ------------------
                NBO               Theta   Phi    Theta   Phi    Dev    Theta   Phi    Dev
 ========================================================================================
     1. BD (   1) O   1 - H   2   116.8  222.6   110.4  227.3   7.7      --     --    --
     2. BD (   1) O   1 - C  27   125.6   85.4   124.1   83.4   2.3     52.2  267.3   2.6
     3. BD (   1) O   3 - H   4    13.1   63.1    17.2   42.1   6.8      --     --    --
     4. BD (   1) O   3 - C  48    98.6  187.1   100.4  188.4   2.2     81.3    6.0   1.0
     5. BD (   1) O   5 - C  23   119.6  330.7   119.4  329.6   1.0     55.7  150.7   4.7
     6. BD (   1) O   5 - C  31   109.8  172.3   111.7  173.6   2.2     69.8  349.4   2.7
     8. BD (   1) O   6 - C  67   119.5   93.4   116.5   94.5   3.2      --     --    --
     9. BD (   1) O   7 - H   8   125.3  346.9   128.0  337.1   8.3      --     --    --
    10. BD (   1) O   7 - C  28    67.6   80.9    67.3   82.4   1.4    114.2  260.0   1.9
    12. BD (   1) O   9 - C  59    76.3  287.7    78.3  286.7   2.2      --     --    --
    14. BD (   1) O  10 - C  63    61.4  113.7    61.6  117.5   3.3      --     --    --
    15. BD (   1) O  11 - C  21    79.9   39.1    78.4   39.7   1.6      --     --    --
    16. BD (   1) O  11 - C  55   146.4  279.6   144.8  274.2   3.4      --     --    --
    17. BD (   1) O  12 - C  23   120.0  163.1   112.0  190.3  25.6     54.7  318.0  21.7
    18. BD (   2) O  12 - C  23   120.0  163.1   106.2   81.5  74.8     88.6   52.6  71.6
    19. BD (   1) N  13 - C  18    14.6  186.5    15.8  188.6   1.3      --     --    --
    20. BD (   1) N  13 - C  27   125.6  261.3     --     --    --      51.5   82.5   3.0
    21. BD (   1) N  13 - C  31   107.3   50.8   108.6   50.2   1.4     70.7  233.0   2.9
    22. BD (   1) C  14 - H  15   118.1  212.8   115.2  214.2   3.2      --     --    --
    24. BD (   1) C  14 - C  28   124.6  349.3   122.5  350.1   2.1      --     --    --
    25. BD (   1) C  14 - C  46    84.1  108.1    81.9  106.5   2.8     93.7  287.0   2.5
    26. BD (   1) C  17 - C  29   112.7  178.4   111.3  179.7   1.9     63.9  355.5   4.3
    27. BD (   1) C  17 - C  31     5.8  269.1     2.6  244.5   3.6    172.4   87.8   1.8
    28. BD (   1) C  17 - C  44   108.1  302.1   112.9  302.6   4.8     75.3  122.4   3.4
    29. BD (   1) C  17 - C  51   106.3   63.5   105.9   61.8   1.7     70.9  244.1   2.8
    32. BD (   1) C  18 - C  71    51.5  333.4    53.1  334.0   1.7      --     --    --
    33. BD (   1) C  21 - H  22   142.8   78.6   145.0   84.4   4.1      --     --    --
    34. BD (   1) C  21 - C  42    36.2  103.9    40.7  118.1   9.9    145.9  271.1   7.7
    35. BD (   1) C  21 - C  53    77.3  335.9    83.9  328.2  10.1    108.5  161.8   8.1
    36. BD (   1) C  23 - C  33   172.2  233.8   171.0  247.2   2.3      7.1   42.5   1.6
    37. BD (   1) C  24 - H  25    15.1   34.8    17.0   34.5   1.9      --     --    --
    38. BD (   1) C  24 - H  26   119.5   67.5   118.2   67.0   1.4      --     --    --
    39. BD (   1) C  24 - C  39   110.5  298.5   110.7  302.8   4.0     70.7  114.9   3.6
    40. BD (   1) C  24 - C  51    96.9  184.1    96.0  181.7   2.6     80.8    6.6   3.3
    41. BD (   1) C  27 - C  28   122.4  176.8   120.6  176.0   1.9     56.4  355.8   1.5
    42. BD (   1) C  27 - C  34   124.8  352.5   123.5  350.2   2.2     58.9  174.1   3.9
    43. BD (   1) C  28 - C  53   137.8   82.8   140.5   83.5   2.8     42.7  264.7   1.4
    44. BD (   1) C  29 - H  30   156.8   68.1   156.0   70.4   1.2      --     --    --
    45. BD (   1) C  29 - C  36    63.7  137.9    61.5  132.6   5.2    115.0  322.8   4.6
    46. BD (   1) C  29 - C  53   100.7  239.1    98.4  245.6   6.8     78.5   52.7   6.4
    47. BD (   1) C  31 - H  32    62.4  106.1    61.1  106.3   1.2      --     --    --
    48. BD (   1) C  33 - C  39   114.7   65.7   115.7   64.8   1.2     65.3  246.9   1.1
    49. BD (   1) C  33 - C  44   102.7  186.4   105.4  187.9   3.0     79.9    5.3   2.9
    50. BD (   1) C  33 - C  48   107.5  305.0     --     --    --      71.5  123.1   2.1
    51. BD (   1) C  34 - H  35    48.4  334.2    52.1  333.4   3.8      --     --    --
    52. BD (   1) C  34 - C  44   116.0   67.3   119.7   68.3   3.8     66.5  246.3   2.6
    53. BD (   1) C  36 - H  37    18.7   41.7    19.7   43.7   1.2      --     --    --
    55. BD (   1) C  36 - C  42    93.1  209.1    91.2  204.2   5.2     84.1   35.6   7.1
    56. BD (   1) C  39 - H  40    80.7    1.7    82.3    2.8   1.9      --     --    --
    57. BD (   1) C  39 - H  41   171.3  209.2   173.6  204.4   2.4      --     --    --
    59. BD (   1) C  42 - C  46    34.7  253.5    34.1  248.8   2.7    144.8   80.1   3.8
    61. BD (   1) C  46 - H  47    40.7   41.9    38.3   42.8   2.4      --     --    --
    62. BD (   1) C  48 - H  49    63.0  249.2    63.7  253.5   3.8      --     --    --
    63. BD (   1) C  48 - H  50   169.3  220.8   170.2  240.0   3.5      --     --    --
    64. BD (   1) C  51 - H  52   169.2  157.4   166.9  147.8   3.0      --     --    --
    65. BD (   1) C  53 - H  54   141.6  311.1   142.8  311.0   1.3      --     --    --
    66. BD (   1) C  55 - H  56    98.3  208.6    97.5  207.8   1.1      --     --    --
    67. BD (   1) C  55 - H  57    85.2  316.8    84.1  316.7   1.1      --     --    --
    68. BD (   1) C  55 - H  58   142.6   72.1   141.9   73.5   1.1      --     --    --
    70. BD (   1) C  59 - H  61    38.9  216.1    39.4  214.2   1.3      --     --    --
    71. BD (   1) C  59 - H  62    77.7  358.7    78.4  359.7   1.2      --     --    --
    72. BD (   1) C  63 - H  64    77.9  190.2    78.3  191.3   1.1      --     --    --
    73. BD (   1) C  63 - H  65   123.5   86.2   125.1   86.0   1.6      --     --    --
    74. BD (   1) C  63 - H  66    31.2   18.5    30.9   15.8   1.4      --     --    --
    76. BD (   1) C  67 - H  69    99.9   23.6    98.9   22.6   1.5      --     --    --
    78. BD (   1) C  71 - H  72   104.9  285.4   103.6  286.2   1.5      --     --    --
    79. BD (   1) C  71 - H  73    21.0  182.7    19.9  184.1   1.3      --     --    --
    80. BD (   1) C  71 - H  74    90.8   34.8    89.9   34.1   1.1      --     --    --
   116. LP (   1) O   1             --     --     44.5  331.9   --       --     --    --
   117. LP (   2) O   1             --     --     51.1  149.7   --       --     --    --
   118. LP (   1) O   3             --     --    130.9    2.5   --       --     --    --
   119. LP (   2) O   3             --     --     81.1  277.8   --       --     --    --
   120. LP (   1) O   5             --     --     12.7   64.6   --       --     --    --
   121. LP (   2) O   5             --     --    105.6   73.4   --       --     --    --
   122. LP (   1) O   6             --     --     23.5  195.1   --       --     --    --
   123. LP (   2) O   6             --     --    114.0  197.8   --       --     --    --
   124. LP (   1) O   7             --     --     90.5  213.2   --       --     --    --
   125. LP (   2) O   7             --     --     37.9  310.3   --       --     --    --
   126. LP (   1) O   9             --     --    165.0   94.0   --       --     --    --
   127. LP (   2) O   9             --     --     83.6  188.6   --       --     --    --
   128. LP (   1) O  10             --     --    102.6  233.7   --       --     --    --
   129. LP (   2) O  10             --     --     28.6  300.4   --       --     --    --
   130. LP (   1) O  11             --     --     53.7  186.5   --       --     --    --
   131. LP (   2) O  11             --     --    121.2  122.7   --       --     --    --
   132. LP (   1) O  12             --     --     51.5  345.4   --       --     --    --
   133. LP (   2) O  12             --     --    144.8  324.8   --       --     --    --
   134. LP (   1) N  13             --     --    107.7  151.4   --       --     --    --
   494. BD*(   1) O   5 - C  31   109.8  172.3   111.7  173.6   2.2     69.8  349.4   2.7
   506. BD*(   2) O  12 - C  23   120.0  163.1   106.2   81.5  74.8     88.6   52.6  71.6


 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis

     Threshold for printing:   0.50 kcal/mol
                                                                              E(2)  E(j)-E(i) F(i,j)
         Donor NBO (i)                     Acceptor NBO (j)                 kcal/mol   a.u.    a.u. 
 ===================================================================================================

 within unit  1
   1. BD (   1) O   1 - H   2        /289. RY*(   1) C  27                    2.10    1.76    0.054
   1. BD (   1) O   1 - H   2        /508. BD*(   1) N  13 - C  27            3.57    1.25    0.060
   1. BD (   1) O   1 - H   2        /529. BD*(   1) C  27 - C  28            0.50    1.23    0.023
   1. BD (   1) O   1 - H   2        /530. BD*(   1) C  27 - C  34            0.55    1.24    0.024
   1. BD (   1) O   1 - H   2        /531. BD*(   1) C  28 - C  53            0.66    1.28    0.026
   2. BD (   1) O   1 - C  27        /289. RY*(   1) C  27                    0.70    1.92    0.033
   2. BD (   1) O   1 - C  27        /298. RY*(   1) C  28                    0.64    1.97    0.032
   2. BD (   1) O   1 - C  27        /509. BD*(   1) N  13 - C  31            1.32    1.48    0.040
   2. BD (   1) O   1 - C  27        /529. BD*(   1) C  27 - C  28            0.56    1.40    0.025
   2. BD (   1) O   1 - C  27        /530. BD*(   1) C  27 - C  34            0.72    1.40    0.029
   2. BD (   1) O   1 - C  27        /531. BD*(   1) C  28 - C  53            1.51    1.44    0.042
   2. BD (   1) O   1 - C  27        /540. BD*(   1) C  34 - C  44            1.71    1.41    0.044
   3. BD (   1) O   3 - H   4        /398. RY*(   1) C  48                    0.99    1.61    0.036
   3. BD (   1) O   3 - H   4        /399. RY*(   2) C  48                    0.73    1.78    0.032
   3. BD (   1) O   3 - H   4        /403. RY*(   6) C  48                    0.97    2.78    0.047
   3. BD (   1) O   3 - H   4        /551. BD*(   1) C  48 - H  50            3.57    1.32    0.061
   4. BD (   1) O   3 - C  48        /537. BD*(   1) C  33 - C  44            1.83    1.39    0.045
   4. BD (   1) O   3 - C  48        /538. BD*(   1) C  33 - C  48            0.51    1.38    0.024
   5. BD (   1) O   5 - C  23        /270. RY*(   2) C  23                    0.67    2.30    0.035
   5. BD (   1) O   5 - C  23        /317. RY*(   1) C  31                    2.57    2.09    0.065
   5. BD (   1) O   5 - C  23        /327. RY*(   1) C  33                    0.76    2.18    0.036
   5. BD (   1) O   5 - C  23        /538. BD*(   1) C  33 - C  48            0.82    1.51    0.032
   6. BD (   1) O   5 - C  31        /270. RY*(   2) C  23                    1.94    2.13    0.057
   6. BD (   1) O   5 - C  31        /273. RY*(   5) C  23                    0.61    2.07    0.032
   6. BD (   1) O   5 - C  31        /275. RY*(   7) C  23                    0.50    3.20    0.036
   6. BD (   1) O   5 - C  31        /505. BD*(   1) O  12 - C  23            2.99    1.50    0.060
   6. BD (   1) O   5 - C  31        /506. BD*(   2) O  12 - C  23            1.51    1.03    0.037
   6. BD (   1) O   5 - C  31        /514. BD*(   1) C  17 - C  29            1.84    1.35    0.045
   7. BD (   1) O   6 - C  51        /239. RY*(   1) C  17                    0.80    2.05    0.036
   7. BD (   1) O   6 - C  51        /467. RY*(   3) C  67                    1.10    2.10    0.043
   7. BD (   1) O   6 - C  51        /516. BD*(   1) C  17 - C  44            2.02    1.38    0.047
   7. BD (   1) O   6 - C  51        /517. BD*(   1) C  17 - C  51            0.54    1.37    0.025
   7. BD (   1) O   6 - C  51        /527. BD*(   1) C  24 - C  39            1.42    1.43    0.040
   7. BD (   1) O   6 - C  51        /565. BD*(   1) C  67 - H  70            1.12    1.47    0.036
   8. BD (   1) O   6 - C  67        /239. RY*(   1) C  17                    0.73    2.04    0.034
   8. BD (   1) O   6 - C  67        /409. RY*(   1) C  51                    1.16    2.00    0.043
   8. BD (   1) O   6 - C  67        /517. BD*(   1) C  17 - C  51            2.17    1.36    0.049
   9. BD (   1) O   7 - H   8        /298. RY*(   1) C  28                    2.37    1.81    0.059
   9. BD (   1) O   7 - H   8        /303. RY*(   6) C  28                    0.72    2.95    0.041
   9. BD (   1) O   7 - H   8        /512. BD*(   1) C  14 - C  28            3.11    1.29    0.057
  10. BD (   1) O   7 - C  28        /508. BD*(   1) N  13 - C  27            2.44    1.37    0.052
  10. BD (   1) O   7 - C  28        /513. BD*(   1) C  14 - C  46            1.84    1.43    0.046
  10. BD (   1) O   7 - C  28        /531. BD*(   1) C  28 - C  53            0.68    1.40    0.028
  10. BD (   1) O   7 - C  28        /534. BD*(   1) C  29 - C  53            1.52    1.39    0.041
  11. BD (   1) O   9 - C  34        /378. RY*(   1) C  44                    0.68    2.14    0.034
  11. BD (   1) O   9 - C  34        /442. RY*(   2) C  59                    1.70    1.76    0.049
  11. BD (   1) O   9 - C  34        /508. BD*(   1) N  13 - C  27            1.56    1.39    0.042
  11. BD (   1) O   9 - C  34        /516. BD*(   1) C  17 - C  44            0.86    1.40    0.031
  11. BD (   1) O   9 - C  34        /557. BD*(   1) C  59 - H  60            0.90    1.48    0.033
  12. BD (   1) O   9 - C  59        /336. RY*(   1) C  34                    2.03    2.05    0.058
  12. BD (   1) O   9 - C  59        /540. BD*(   1) C  34 - C  44            1.62    1.36    0.042
  13. BD (   1) O  10 - C  46        /368. RY*(   1) C  42                    0.65    1.99    0.032
  13. BD (   1) O  10 - C  46        /455. RY*(   3) C  63                    1.12    1.97    0.042
  13. BD (   1) O  10 - C  46        /512. BD*(   1) C  14 - C  28            2.07    1.39    0.048
  13. BD (   1) O  10 - C  46        /543. BD*(   1) C  36 - C  42            0.99    1.39    0.033
  13. BD (   1) O  10 - C  46        /560. BD*(   1) C  63 - H  64            1.34    1.45    0.039
  14. BD (   1) O  10 - C  63        /388. RY*(   1) C  46                    1.27    1.90    0.044
  14. BD (   1) O  10 - C  63        /389. RY*(   2) C  46                    0.83    2.02    0.037
  14. BD (   1) O  10 - C  63        /513. BD*(   1) C  14 - C  46            1.90    1.40    0.046
  15. BD (   1) O  11 - C  21        /430. RY*(   2) C  55                    1.65    1.70    0.047
  15. BD (   1) O  11 - C  21        /534. BD*(   1) C  29 - C  53            0.81    1.41    0.030
  15. BD (   1) O  11 - C  21        /543. BD*(   1) C  36 - C  42            1.01    1.43    0.034
  15. BD (   1) O  11 - C  21        /554. BD*(   1) C  55 - H  56            1.16    1.49    0.037
  16. BD (   1) O  11 - C  55        /259. RY*(   1) C  21                    0.95    1.92    0.038
  16. BD (   1) O  11 - C  55        /262. RY*(   4) C  21                    0.65    2.21    0.034
  16. BD (   1) O  11 - C  55        /503. BD*(   1) O  11 - C  21            0.52    1.33    0.024
  16. BD (   1) O  11 - C  55        /522. BD*(   1) C  21 - C  42            2.74    1.38    0.055
  17. BD (   1) O  12 - C  23        /269. RY*(   1) C  23                    1.68    1.73    0.048
  17. BD (   1) O  12 - C  23        /327. RY*(   1) C  33                    0.74    2.24    0.036
  17. BD (   1) O  12 - C  23        /494. BD*(   1) O   5 - C  31            1.68    1.39    0.045
  17. BD (   1) O  12 - C  23        /524. BD*(   1) C  23 - C  33            1.57    1.56    0.045
  18. BD (   2) O  12 - C  23        /494. BD*(   1) O   5 - C  31            0.87    0.84    0.025
  18. BD (   2) O  12 - C  23        /506. BD*(   2) O  12 - C  23            0.73    0.70    0.021
  18. BD (   2) O  12 - C  23        /524. BD*(   1) C  23 - C  33            0.51    1.01    0.021
  18. BD (   2) O  12 - C  23        /536. BD*(   1) C  33 - C  39            1.06    1.02    0.029
  18. BD (   2) O  12 - C  23        /537. BD*(   1) C  33 - C  44            1.02    1.01    0.029
  19. BD (   1) N  13 - C  18        /289. RY*(   1) C  27                    0.65    1.75    0.030
  19. BD (   1) N  13 - C  18        /290. RY*(   2) C  27                    0.52    1.80    0.027
  19. BD (   1) N  13 - C  18        /317. RY*(   1) C  31                    1.34    1.83    0.044
  19. BD (   1) N  13 - C  18        /478. RY*(   2) C  71                    0.56    1.63    0.027
  19. BD (   1) N  13 - C  18        /490. BD*(   1) O   1 - C  27            0.99    1.19    0.031
  19. BD (   1) N  13 - C  18        /508. BD*(   1) N  13 - C  27            2.62    1.24    0.051
  19. BD (   1) N  13 - C  18        /509. BD*(   1) N  13 - C  31            2.90    1.30    0.055
  19. BD (   1) N  13 - C  18        /515. BD*(   1) C  17 - C  31            2.24    1.24    0.047
  19. BD (   1) N  13 - C  18        /530. BD*(   1) C  27 - C  34            1.11    1.23    0.033
  19. BD (   1) N  13 - C  18        /567. BD*(   1) C  71 - H  73            1.19    1.33    0.036
  20. BD (   1) N  13 - C  27        /248. RY*(   1) C  18                    1.15    1.85    0.041
  20. BD (   1) N  13 - C  27        /300. RY*(   3) C  28                    0.89    1.90    0.037
  20. BD (   1) N  13 - C  27        /318. RY*(   2) C  31                    2.16    1.77    0.055
  20. BD (   1) N  13 - C  27        /338. RY*(   3) C  34                    0.65    1.84    0.031
  20. BD (   1) N  13 - C  27        /489. BD*(   1) O   1 - H   2            1.36    1.30    0.037
  20. BD (   1) N  13 - C  27        /498. BD*(   1) O   7 - C  28            1.75    1.19    0.041
  20. BD (   1) N  13 - C  27        /499. BD*(   1) O   9 - C  34            2.34    1.19    0.047
  20. BD (   1) N  13 - C  27        /507. BD*(   1) N  13 - C  18            2.40    1.27    0.049
  20. BD (   1) N  13 - C  27        /509. BD*(   1) N  13 - C  31            3.11    1.33    0.058
  20. BD (   1) N  13 - C  27        /529. BD*(   1) C  27 - C  28            1.19    1.25    0.035
  20. BD (   1) N  13 - C  27        /530. BD*(   1) C  27 - C  34            0.62    1.25    0.025
  20. BD (   1) N  13 - C  27        /535. BD*(   1) C  31 - H  32            1.03    1.37    0.034
  21. BD (   1) N  13 - C  31        /157. RY*(   3) O   5                    0.80    2.25    0.038
  21. BD (   1) N  13 - C  31        /240. RY*(   2) C  17                    1.10    2.04    0.042
  21. BD (   1) N  13 - C  31        /248. RY*(   1) C  18                    1.36    1.90    0.045
  21. BD (   1) N  13 - C  31        /289. RY*(   1) C  27                    1.11    1.82    0.040
  21. BD (   1) N  13 - C  31        /290. RY*(   2) C  27                    0.92    1.86    0.037
  21. BD (   1) N  13 - C  31        /490. BD*(   1) O   1 - C  27            1.16    1.25    0.034
  21. BD (   1) N  13 - C  31        /493. BD*(   1) O   5 - C  23            0.64    1.35    0.027
  21. BD (   1) N  13 - C  31        /507. BD*(   1) N  13 - C  18            2.84    1.31    0.055
  21. BD (   1) N  13 - C  31        /508. BD*(   1) N  13 - C  27            3.04    1.30    0.057
  21. BD (   1) N  13 - C  31        /515. BD*(   1) C  17 - C  31            1.57    1.31    0.041
  21. BD (   1) N  13 - C  31        /517. BD*(   1) C  17 - C  51            1.71    1.30    0.042
  21. BD (   1) N  13 - C  31        /518. BD*(   1) C  18 - H  19            0.68    1.41    0.028
  22. BD (   1) C  14 - H  15        /299. RY*(   2) C  28                    0.52    1.67    0.026
  22. BD (   1) C  14 - H  15        /390. RY*(   3) C  46                    0.52    1.66    0.026
  22. BD (   1) C  14 - H  15        /498. BD*(   1) O   7 - C  28            3.40    0.92    0.050
  22. BD (   1) C  14 - H  15        /501. BD*(   1) O  10 - C  46            2.64    0.96    0.045
  22. BD (   1) C  14 - H  15        /512. BD*(   1) C  14 - C  28            0.87    1.02    0.027
  22. BD (   1) C  14 - H  15        /513. BD*(   1) C  14 - C  46            0.73    1.05    0.025
  22. BD (   1) C  14 - H  15        /529. BD*(   1) C  27 - C  28            4.08    0.97    0.057
  22. BD (   1) C  14 - H  15        /549. BD*(   1) C  46 - H  47            3.77    1.08    0.057
  23. BD (   1) C  14 - H  16        /389. RY*(   2) C  46                    0.55    1.68    0.027
  23. BD (   1) C  14 - H  16        /510. BD*(   1) C  14 - H  15            0.57    1.11    0.023
  23. BD (   1) C  14 - H  16        /512. BD*(   1) C  14 - C  28            0.81    1.04    0.026
  23. BD (   1) C  14 - H  16        /513. BD*(   1) C  14 - C  46            0.78    1.06    0.026
  23. BD (   1) C  14 - H  16        /518. BD*(   1) C  18 - H  19            0.60    1.12    0.023
  23. BD (   1) C  14 - H  16        /531. BD*(   1) C  28 - C  53            3.79    1.03    0.056
  23. BD (   1) C  14 - H  16        /547. BD*(   1) C  42 - C  46            3.79    1.03    0.056
  24. BD (   1) C  14 - C  28        /174. RY*(   2) O   7                    1.11    2.18    0.044
  24. BD (   1) C  14 - C  28        /289. RY*(   1) C  27                    1.66    1.64    0.047
  24. BD (   1) C  14 - C  28        /290. RY*(   2) C  27                    0.75    1.68    0.032
  24. BD (   1) C  14 - C  28        /388. RY*(   1) C  46                    1.56    1.68    0.046
  24. BD (   1) C  14 - C  28        /419. RY*(   1) C  53                    1.38    1.90    0.046
  24. BD (   1) C  14 - C  28        /497. BD*(   1) O   7 - H   8            2.35    1.17    0.047
  24. BD (   1) C  14 - C  28        /501. BD*(   1) O  10 - C  46            2.07    1.09    0.042
  24. BD (   1) C  14 - C  28        /510. BD*(   1) C  14 - H  15            0.89    1.23    0.030
  24. BD (   1) C  14 - C  28        /511. BD*(   1) C  14 - H  16            1.03    1.23    0.032
  24. BD (   1) C  14 - C  28        /513. BD*(   1) C  14 - C  46            1.57    1.18    0.039
  24. BD (   1) C  14 - C  28        /529. BD*(   1) C  27 - C  28            2.46    1.11    0.047
  24. BD (   1) C  14 - C  28        /530. BD*(   1) C  27 - C  34            2.62    1.11    0.048
  24. BD (   1) C  14 - C  28        /531. BD*(   1) C  28 - C  53            2.60    1.15    0.049
  24. BD (   1) C  14 - C  28        /553. BD*(   1) C  53 - H  54            1.59    1.22    0.040
  25. BD (   1) C  14 - C  46        /193. RY*(   2) O  10                    1.20    2.10    0.045
  25. BD (   1) C  14 - C  46        /298. RY*(   1) C  28                    1.38    1.68    0.043
  25. BD (   1) C  14 - C  46        /369. RY*(   2) C  42                    0.76    1.66    0.032
  25. BD (   1) C  14 - C  46        /498. BD*(   1) O   7 - C  28            1.85    1.06    0.040
  25. BD (   1) C  14 - C  46        /502. BD*(   1) O  10 - C  63            2.77    1.11    0.050
  25. BD (   1) C  14 - C  46        /510. BD*(   1) C  14 - H  15            0.92    1.23    0.030
  25. BD (   1) C  14 - C  46        /511. BD*(   1) C  14 - H  16            1.08    1.23    0.033
  25. BD (   1) C  14 - C  46        /512. BD*(   1) C  14 - C  28            1.71    1.16    0.040
  25. BD (   1) C  14 - C  46        /546. BD*(   1) C  42 - H  43            1.52    1.24    0.039
  25. BD (   1) C  14 - C  46        /547. BD*(   1) C  42 - C  46            1.69    1.15    0.040
  25. BD (   1) C  14 - C  46        /549. BD*(   1) C  46 - H  47            1.11    1.22    0.033
  26. BD (   1) C  17 - C  29        /318. RY*(   2) C  31                    0.95    1.63    0.035
  26. BD (   1) C  17 - C  29        /346. RY*(   1) C  36                    0.60    1.83    0.030
  26. BD (   1) C  17 - C  29        /347. RY*(   2) C  36                    0.53    1.51    0.025
  26. BD (   1) C  17 - C  29        /378. RY*(   1) C  44                    0.56    1.87    0.029
  26. BD (   1) C  17 - C  29        /379. RY*(   2) C  44                    0.94    1.72    0.036
  26. BD (   1) C  17 - C  29        /409. RY*(   1) C  51                    0.50    1.76    0.027
  26. BD (   1) C  17 - C  29        /410. RY*(   2) C  51                    1.13    1.69    0.039
  26. BD (   1) C  17 - C  29        /494. BD*(   1) O   5 - C  31            3.75    0.96    0.055
  26. BD (   1) C  17 - C  29        /515. BD*(   1) C  17 - C  31            2.66    1.13    0.049
  26. BD (   1) C  17 - C  29        /516. BD*(   1) C  17 - C  44            2.76    1.13    0.050
  26. BD (   1) C  17 - C  29        /517. BD*(   1) C  17 - C  51            2.63    1.12    0.048
  26. BD (   1) C  17 - C  29        /523. BD*(   1) C  21 - C  53            0.92    1.13    0.029
  26. BD (   1) C  17 - C  29        /528. BD*(   1) C  24 - C  51            2.82    1.17    0.051
  26. BD (   1) C  17 - C  29        /532. BD*(   1) C  29 - H  30            1.03    1.20    0.032
  26. BD (   1) C  17 - C  29        /533. BD*(   1) C  29 - C  36            1.79    1.13    0.040
  26. BD (   1) C  17 - C  29        /534. BD*(   1) C  29 - C  53            2.14    1.14    0.044
  26. BD (   1) C  17 - C  29        /537. BD*(   1) C  33 - C  44            2.26    1.13    0.045
  26. BD (   1) C  17 - C  29        /543. BD*(   1) C  36 - C  42            0.74    1.16    0.026
  27. BD (   1) C  17 - C  31        /155. RY*(   1) O   5                    0.98    2.27    0.042
  27. BD (   1) C  17 - C  31        /220. RY*(   2) N  13                    0.65    2.33    0.035
  27. BD (   1) C  17 - C  31        /307. RY*(   1) C  29                    1.38    1.87    0.046
  27. BD (   1) C  17 - C  31        /378. RY*(   1) C  44                    0.77    1.91    0.035
  27. BD (   1) C  17 - C  31        /381. RY*(   4) C  44                    0.83    1.91    0.036
  27. BD (   1) C  17 - C  31        /409. RY*(   1) C  51                    1.63    1.79    0.049
  27. BD (   1) C  17 - C  31        /507. BD*(   1) N  13 - C  18            3.75    1.16    0.059
  27. BD (   1) C  17 - C  31        /509. BD*(   1) N  13 - C  31            1.62    1.22    0.040
  27. BD (   1) C  17 - C  31        /514. BD*(   1) C  17 - C  29            2.28    1.17    0.046
  27. BD (   1) C  17 - C  31        /516. BD*(   1) C  17 - C  44            2.29    1.16    0.046
  27. BD (   1) C  17 - C  31        /517. BD*(   1) C  17 - C  51            1.97    1.15    0.042
  27. BD (   1) C  17 - C  31        /532. BD*(   1) C  29 - H  30            1.03    1.24    0.032
  27. BD (   1) C  17 - C  31        /535. BD*(   1) C  31 - H  32            1.63    1.26    0.041
  27. BD (   1) C  17 - C  31        /548. BD*(   1) C  44 - H  45            3.07    1.24    0.055
  27. BD (   1) C  17 - C  31        /552. BD*(   1) C  51 - H  52            1.31    1.22    0.036
  28. BD (   1) C  17 - C  44        /308. RY*(   2) C  29                    1.78    1.70    0.050
  28. BD (   1) C  17 - C  44        /319. RY*(   3) C  31                    0.87    1.72    0.035
  28. BD (   1) C  17 - C  44        /328. RY*(   2) C  33                    0.94    1.76    0.037
  28. BD (   1) C  17 - C  44        /329. RY*(   3) C  33                    0.65    1.80    0.031
  28. BD (   1) C  17 - C  44        /339. RY*(   4) C  34                    0.50    1.88    0.028
  28. BD (   1) C  17 - C  44        /494. BD*(   1) O   5 - C  31            0.84    0.96    0.026
  28. BD (   1) C  17 - C  44        /495. BD*(   1) O   6 - C  51            2.31    1.08    0.045
  28. BD (   1) C  17 - C  44        /499. BD*(   1) O   9 - C  34            1.25    1.06    0.033
  28. BD (   1) C  17 - C  44        /514. BD*(   1) C  17 - C  29            2.77    1.14    0.050
  28. BD (   1) C  17 - C  44        /515. BD*(   1) C  17 - C  31            1.75    1.13    0.040
  28. BD (   1) C  17 - C  44        /517. BD*(   1) C  17 - C  51            2.23    1.12    0.045
  28. BD (   1) C  17 - C  44        /533. BD*(   1) C  29 - C  36            2.54    1.14    0.048
  28. BD (   1) C  17 - C  44        /535. BD*(   1) C  31 - H  32            3.10    1.23    0.055
  28. BD (   1) C  17 - C  44        /537. BD*(   1) C  33 - C  44            2.59    1.13    0.049
  28. BD (   1) C  17 - C  44        /538. BD*(   1) C  33 - C  48            2.83    1.13    0.051
  28. BD (   1) C  17 - C  44        /539. BD*(   1) C  34 - H  35            0.60    1.18    0.024
  28. BD (   1) C  17 - C  44        /540. BD*(   1) C  34 - C  44            1.57    1.12    0.038
  28. BD (   1) C  17 - C  44        /548. BD*(   1) C  44 - H  45            1.27    1.21    0.035
  29. BD (   1) C  17 - C  51        /164. RY*(   1) O   6                    0.54    2.11    0.030
  29. BD (   1) C  17 - C  51        /165. RY*(   2) O   6                    0.88    2.13    0.039
  29. BD (   1) C  17 - C  51        /278. RY*(   1) C  24                    1.34    1.83    0.045
  29. BD (   1) C  17 - C  51        /307. RY*(   1) C  29                    1.45    1.84    0.046
  29. BD (   1) C  17 - C  51        /308. RY*(   2) C  29                    0.91    1.70    0.036
  29. BD (   1) C  17 - C  51        /317. RY*(   1) C  31                    0.68    1.71    0.031
  29. BD (   1) C  17 - C  51        /319. RY*(   3) C  31                    0.57    1.72    0.028
  29. BD (   1) C  17 - C  51        /378. RY*(   1) C  44                    0.51    1.88    0.028
  29. BD (   1) C  17 - C  51        /379. RY*(   2) C  44                    0.54    1.72    0.027
  29. BD (   1) C  17 - C  51        /496. BD*(   1) O   6 - C  67            2.81    1.10    0.050
  29. BD (   1) C  17 - C  51        /509. BD*(   1) N  13 - C  31            2.81    1.19    0.052
  29. BD (   1) C  17 - C  51        /514. BD*(   1) C  17 - C  29            3.04    1.14    0.053
  29. BD (   1) C  17 - C  51        /515. BD*(   1) C  17 - C  31            2.26    1.13    0.045
  29. BD (   1) C  17 - C  51        /516. BD*(   1) C  17 - C  44            2.66    1.13    0.049
  29. BD (   1) C  17 - C  51        /526. BD*(   1) C  24 - H  26            1.65    1.21    0.040
  29. BD (   1) C  17 - C  51        /528. BD*(   1) C  24 - C  51            1.94    1.17    0.043
  29. BD (   1) C  17 - C  51        /534. BD*(   1) C  29 - C  53            3.03    1.14    0.053
  29. BD (   1) C  17 - C  51        /540. BD*(   1) C  34 - C  44            2.22    1.12    0.045
  29. BD (   1) C  17 - C  51        /552. BD*(   1) C  51 - H  52            0.64    1.19    0.025
  30. BD (   1) C  18 - H  19        /477. RY*(   1) C  71                    0.98    1.53    0.035
  30. BD (   1) C  18 - H  19        /509. BD*(   1) N  13 - C  31            3.97    1.09    0.059
  30. BD (   1) C  18 - H  19        /511. BD*(   1) C  14 - H  16            0.51    1.12    0.021
  30. BD (   1) C  18 - H  19        /568. BD*(   1) C  71 - H  74            3.44    1.13    0.056
  31. BD (   1) C  18 - H  20        /477. RY*(   1) C  71                    0.67    1.52    0.029
  31. BD (   1) C  18 - H  20        /508. BD*(   1) N  13 - C  27            4.21    1.01    0.059
  31. BD (   1) C  18 - H  20        /566. BD*(   1) C  71 - H  72            3.45    1.12    0.056
  32. BD (   1) C  18 - C  71        /219. RY*(   1) N  13                    1.05    1.90    0.040
  32. BD (   1) C  18 - C  71        /507. BD*(   1) N  13 - C  18            0.68    1.13    0.025
  32. BD (   1) C  18 - C  71        /508. BD*(   1) N  13 - C  27            0.76    1.13    0.026
  32. BD (   1) C  18 - C  71        /518. BD*(   1) C  18 - H  19            0.92    1.24    0.030
  32. BD (   1) C  18 - C  71        /519. BD*(   1) C  18 - H  20            0.67    1.22    0.026
  32. BD (   1) C  18 - C  71        /566. BD*(   1) C  71 - H  72            0.57    1.23    0.024
  32. BD (   1) C  18 - C  71        /567. BD*(   1) C  71 - H  73            0.59    1.22    0.024
  32. BD (   1) C  18 - C  71        /568. BD*(   1) C  71 - H  74            0.59    1.24    0.024
  33. BD (   1) C  21 - H  22        /201. RY*(   1) O  11                    0.55    1.94    0.029
  33. BD (   1) C  21 - H  22        /369. RY*(   2) C  42                    0.57    1.55    0.027
  33. BD (   1) C  21 - H  22        /522. BD*(   1) C  21 - C  42            1.06    1.05    0.030
  33. BD (   1) C  21 - H  22        /531. BD*(   1) C  28 - C  53            3.68    1.04    0.056
  33. BD (   1) C  21 - H  22        /547. BD*(   1) C  42 - C  46            3.93    1.04    0.057
  34. BD (   1) C  21 - C  42        /202. RY*(   2) O  11                    1.02    2.06    0.041
  34. BD (   1) C  21 - C  42        /348. RY*(   3) C  36                    1.22    1.56    0.039
  34. BD (   1) C  21 - C  42        /390. RY*(   3) C  46                    0.66    1.78    0.031
  34. BD (   1) C  21 - C  42        /420. RY*(   2) C  53                    0.94    1.70    0.036
  34. BD (   1) C  21 - C  42        /421. RY*(   3) C  53                    0.68    1.67    0.030
  34. BD (   1) C  21 - C  42        /503. BD*(   1) O  11 - C  21            0.57    1.10    0.022
  34. BD (   1) C  21 - C  42        /504. BD*(   1) O  11 - C  55            3.24    1.09    0.053
  34. BD (   1) C  21 - C  42        /521. BD*(   1) C  21 - H  22            1.01    1.20    0.031
  34. BD (   1) C  21 - C  42        /523. BD*(   1) C  21 - C  53            1.73    1.12    0.039
  34. BD (   1) C  21 - C  42        /541. BD*(   1) C  36 - H  37            2.54    1.22    0.050
  34. BD (   1) C  21 - C  42        /543. BD*(   1) C  36 - C  42            1.40    1.16    0.036
  34. BD (   1) C  21 - C  42        /546. BD*(   1) C  42 - H  43            1.25    1.23    0.035
  34. BD (   1) C  21 - C  42        /547. BD*(   1) C  42 - C  46            1.51    1.14    0.037
  34. BD (   1) C  21 - C  42        /549. BD*(   1) C  46 - H  47            1.54    1.20    0.038
  34. BD (   1) C  21 - C  42        /553. BD*(   1) C  53 - H  54            3.51    1.21    0.058
  35. BD (   1) C  21 - C  53        /201. RY*(   1) O  11                    0.77    2.03    0.036
  35. BD (   1) C  21 - C  53        /299. RY*(   2) C  28                    1.16    1.78    0.041
  35. BD (   1) C  21 - C  53        /300. RY*(   3) C  28                    0.52    1.75    0.027
  35. BD (   1) C  21 - C  53        /309. RY*(   3) C  29                    1.09    1.88    0.041
  35. BD (   1) C  21 - C  53        /368. RY*(   1) C  42                    0.96    1.74    0.037
  35. BD (   1) C  21 - C  53        /370. RY*(   3) C  42                    0.86    1.60    0.033
  35. BD (   1) C  21 - C  53        /514. BD*(   1) C  17 - C  29            5.11    1.12    0.068
  35. BD (   1) C  21 - C  53        /521. BD*(   1) C  21 - H  22            0.59    1.19    0.024
  35. BD (   1) C  21 - C  53        /522. BD*(   1) C  21 - C  42            1.85    1.14    0.041
  35. BD (   1) C  21 - C  53        /529. BD*(   1) C  27 - C  28            2.62    1.09    0.048
  35. BD (   1) C  21 - C  53        /531. BD*(   1) C  28 - C  53            2.20    1.13    0.045
  35. BD (   1) C  21 - C  53        /533. BD*(   1) C  29 - C  36            0.57    1.12    0.023
  35. BD (   1) C  21 - C  53        /534. BD*(   1) C  29 - C  53            2.23    1.13    0.045
  35. BD (   1) C  21 - C  53        /546. BD*(   1) C  42 - H  43            3.31    1.22    0.057
  35. BD (   1) C  21 - C  53        /553. BD*(   1) C  53 - H  54            1.43    1.20    0.037
  36. BD (   1) C  23 - C  33        /155. RY*(   1) O   5                    1.33    2.29    0.050
  36. BD (   1) C  23 - C  33        /210. RY*(   1) O  12                    1.83    2.07    0.055
  36. BD (   1) C  23 - C  33        /358. RY*(   2) C  39                    0.70    1.65    0.031
  36. BD (   1) C  23 - C  33        /378. RY*(   1) C  44                    1.19    1.93    0.043
  36. BD (   1) C  23 - C  33        /399. RY*(   2) C  48                    1.22    1.72    0.041
  36. BD (   1) C  23 - C  33        /505. BD*(   1) O  12 - C  23            1.59    1.34    0.042
  36. BD (   1) C  23 - C  33        /536. BD*(   1) C  33 - C  39            1.61    1.19    0.039
  36. BD (   1) C  23 - C  33        /537. BD*(   1) C  33 - C  44            1.82    1.19    0.042
  36. BD (   1) C  23 - C  33        /538. BD*(   1) C  33 - C  48            1.33    1.18    0.035
  36. BD (   1) C  23 - C  33        /545. BD*(   1) C  39 - H  41            2.52    1.25    0.050
  36. BD (   1) C  23 - C  33        /548. BD*(   1) C  44 - H  45            2.49    1.26    0.050
  36. BD (   1) C  23 - C  33        /551. BD*(   1) C  48 - H  50            1.79    1.26    0.043
  37. BD (   1) C  24 - H  25        /357. RY*(   1) C  39                    0.61    1.66    0.029
  37. BD (   1) C  24 - H  25        /495. BD*(   1) O   6 - C  51            1.21    0.97    0.031
  37. BD (   1) C  24 - H  25        /506. BD*(   2) O  12 - C  23            0.51    0.71    0.018
  37. BD (   1) C  24 - H  25        /527. BD*(   1) C  24 - C  39            0.54    1.07    0.021
  37. BD (   1) C  24 - H  25        /545. BD*(   1) C  39 - H  41            3.86    1.09    0.058
  37. BD (   1) C  24 - H  25        /552. BD*(   1) C  51 - H  52            3.46    1.08    0.055
  38. BD (   1) C  24 - H  26        /359. RY*(   3) C  39                    0.55    1.57    0.026
  38. BD (   1) C  24 - H  26        /517. BD*(   1) C  17 - C  51            5.16    1.01    0.065
  38. BD (   1) C  24 - H  26        /527. BD*(   1) C  24 - C  39            0.72    1.07    0.025
  38. BD (   1) C  24 - H  26        /528. BD*(   1) C  24 - C  51            0.84    1.06    0.027
  38. BD (   1) C  24 - H  26        /536. BD*(   1) C  33 - C  39            4.49    1.03    0.061
  39. BD (   1) C  24 - C  39        /327. RY*(   1) C  33                    0.51    1.81    0.027
  39. BD (   1) C  24 - C  39        /328. RY*(   2) C  33                    0.69    1.77    0.031
  39. BD (   1) C  24 - C  39        /409. RY*(   1) C  51                    0.76    1.77    0.033
  39. BD (   1) C  24 - C  39        /412. RY*(   4) C  51                    0.88    1.78    0.036
  39. BD (   1) C  24 - C  39        /495. BD*(   1) O   6 - C  51            4.04    1.09    0.059
  39. BD (   1) C  24 - C  39        /525. BD*(   1) C  24 - H  25            0.77    1.22    0.027
  39. BD (   1) C  24 - C  39        /526. BD*(   1) C  24 - H  26            1.05    1.23    0.032
  39. BD (   1) C  24 - C  39        /528. BD*(   1) C  24 - C  51            1.45    1.18    0.037
  39. BD (   1) C  24 - C  39        /536. BD*(   1) C  33 - C  39            1.81    1.15    0.041
  39. BD (   1) C  24 - C  39        /538. BD*(   1) C  33 - C  48            2.54    1.14    0.048
  39. BD (   1) C  24 - C  39        /544. BD*(   1) C  39 - H  40            0.88    1.24    0.029
  39. BD (   1) C  24 - C  39        /545. BD*(   1) C  39 - H  41            0.79    1.21    0.028
  40. BD (   1) C  24 - C  51        /164. RY*(   1) O   6                    1.00    2.13    0.041
  40. BD (   1) C  24 - C  51        /239. RY*(   1) C  17                    0.58    1.82    0.029
  40. BD (   1) C  24 - C  51        /357. RY*(   1) C  39                    1.20    1.79    0.041
  40. BD (   1) C  24 - C  51        /358. RY*(   2) C  39                    0.67    1.62    0.029
  40. BD (   1) C  24 - C  51        /496. BD*(   1) O   6 - C  67            0.67    1.12    0.025
  40. BD (   1) C  24 - C  51        /514. BD*(   1) C  17 - C  29            1.80    1.16    0.041
  40. BD (   1) C  24 - C  51        /517. BD*(   1) C  17 - C  51            2.45    1.14    0.047
  40. BD (   1) C  24 - C  51        /525. BD*(   1) C  24 - H  25            0.74    1.23    0.027
  40. BD (   1) C  24 - C  51        /526. BD*(   1) C  24 - H  26            0.89    1.23    0.030
  40. BD (   1) C  24 - C  51        /527. BD*(   1) C  24 - C  39            1.74    1.20    0.041
  40. BD (   1) C  24 - C  51        /544. BD*(   1) C  39 - H  40            2.37    1.25    0.049
  40. BD (   1) C  24 - C  51        /552. BD*(   1) C  51 - H  52            0.81    1.21    0.028
  41. BD (   1) C  27 - C  28        /135. RY*(   1) O   1                    0.54    1.99    0.029
  41. BD (   1) C  27 - C  28        /173. RY*(   1) O   7                    1.08    2.00    0.042
  41. BD (   1) C  27 - C  28        /219. RY*(   1) N  13                    1.93    1.91    0.055
  41. BD (   1) C  27 - C  28        /228. RY*(   1) C  14                    1.92    1.84    0.053
  41. BD (   1) C  27 - C  28        /336. RY*(   1) C  34                    2.13    1.82    0.056
  41. BD (   1) C  27 - C  28        /420. RY*(   2) C  53                    1.21    1.72    0.041
  41. BD (   1) C  27 - C  28        /507. BD*(   1) N  13 - C  18            0.79    1.14    0.027
  41. BD (   1) C  27 - C  28        /508. BD*(   1) N  13 - C  27            1.51    1.14    0.037
  41. BD (   1) C  27 - C  28        /509. BD*(   1) N  13 - C  31            1.08    1.20    0.032
  41. BD (   1) C  27 - C  28        /510. BD*(   1) C  14 - H  15            1.08    1.24    0.033
  41. BD (   1) C  27 - C  28        /512. BD*(   1) C  14 - C  28            2.20    1.17    0.045
  41. BD (   1) C  27 - C  28        /523. BD*(   1) C  21 - C  53            2.01    1.14    0.043
  41. BD (   1) C  27 - C  28        /530. BD*(   1) C  27 - C  34            1.66    1.12    0.039
  41. BD (   1) C  27 - C  28        /531. BD*(   1) C  28 - C  53            2.26    1.16    0.046
  41. BD (   1) C  27 - C  28        /539. BD*(   1) C  34 - H  35            1.27    1.20    0.035
  42. BD (   1) C  27 - C  34        /135. RY*(   1) O   1                    1.27    2.00    0.045
  42. BD (   1) C  27 - C  34        /183. RY*(   1) O   9                    0.62    2.05    0.032
  42. BD (   1) C  27 - C  34        /220. RY*(   2) N  13                    0.69    2.33    0.036
  42. BD (   1) C  27 - C  34        /299. RY*(   2) C  28                    2.34    1.82    0.059
  42. BD (   1) C  27 - C  34        /380. RY*(   3) C  44                    1.13    1.64    0.039
  42. BD (   1) C  27 - C  34        /500. BD*(   1) O   9 - C  59            0.95    1.09    0.029
  42. BD (   1) C  27 - C  34        /507. BD*(   1) N  13 - C  18            2.85    1.15    0.051
  42. BD (   1) C  27 - C  34        /508. BD*(   1) N  13 - C  27            0.80    1.15    0.027
  42. BD (   1) C  27 - C  34        /512. BD*(   1) C  14 - C  28            2.39    1.18    0.047
  42. BD (   1) C  27 - C  34        /529. BD*(   1) C  27 - C  28            2.07    1.13    0.044
  42. BD (   1) C  27 - C  34        /537. BD*(   1) C  33 - C  44            1.21    1.16    0.033
  42. BD (   1) C  27 - C  34        /539. BD*(   1) C  34 - H  35            0.98    1.21    0.031
  42. BD (   1) C  27 - C  34        /540. BD*(   1) C  34 - C  44            2.25    1.15    0.045
  43. BD (   1) C  28 - C  53        /173. RY*(   1) O   7                    0.61    2.00    0.031
  43. BD (   1) C  28 - C  53        /230. RY*(   3) C  14                    0.73    1.51    0.030
  43. BD (   1) C  28 - C  53        /259. RY*(   1) C  21                    1.65    1.70    0.048
  43. BD (   1) C  28 - C  53        /291. RY*(   3) C  27                    1.67    1.76    0.049
  43. BD (   1) C  28 - C  53        /307. RY*(   1) C  29                    1.25    1.85    0.043
  43. BD (   1) C  28 - C  53        /308. RY*(   2) C  29                    0.51    1.71    0.027
  43. BD (   1) C  28 - C  53        /490. BD*(   1) O   1 - C  27            2.57    1.08    0.047
  43. BD (   1) C  28 - C  53        /511. BD*(   1) C  14 - H  16            1.76    1.23    0.042
  43. BD (   1) C  28 - C  53        /512. BD*(   1) C  14 - C  28            2.52    1.17    0.048
  43. BD (   1) C  28 - C  53        /521. BD*(   1) C  21 - H  22            1.65    1.21    0.040
  43. BD (   1) C  28 - C  53        /523. BD*(   1) C  21 - C  53            2.02    1.14    0.043
  43. BD (   1) C  28 - C  53        /529. BD*(   1) C  27 - C  28            1.95    1.12    0.042
  43. BD (   1) C  28 - C  53        /532. BD*(   1) C  29 - H  30            1.01    1.21    0.031
  43. BD (   1) C  28 - C  53        /534. BD*(   1) C  29 - C  53            2.32    1.15    0.046
  43. BD (   1) C  28 - C  53        /553. BD*(   1) C  53 - H  54            1.04    1.23    0.032
  44. BD (   1) C  29 - H  30        /346. RY*(   1) C  36                    0.70    1.70    0.031
  44. BD (   1) C  29 - H  30        /514. BD*(   1) C  17 - C  29            0.84    1.01    0.026
  44. BD (   1) C  29 - H  30        /515. BD*(   1) C  17 - C  31            4.83    1.00    0.062
  44. BD (   1) C  29 - H  30        /531. BD*(   1) C  28 - C  53            5.48    1.02    0.067
  44. BD (   1) C  29 - H  30        /533. BD*(   1) C  29 - C  36            0.68    1.01    0.023
  44. BD (   1) C  29 - H  30        /534. BD*(   1) C  29 - C  53            0.97    1.02    0.028
  44. BD (   1) C  29 - H  30        /541. BD*(   1) C  36 - H  37            2.26    1.10    0.045
  44. BD (   1) C  29 - H  30        /542. BD*(   1) C  36 - H  38            0.71    1.10    0.025
  45. BD (   1) C  29 - C  36        /239. RY*(   1) C  17                    0.82    1.77    0.034
  45. BD (   1) C  29 - C  36        /240. RY*(   2) C  17                    0.61    1.84    0.030
  45. BD (   1) C  29 - C  36        /369. RY*(   2) C  42                    1.33    1.63    0.042
  45. BD (   1) C  29 - C  36        /421. RY*(   3) C  53                    0.81    1.65    0.033
  45. BD (   1) C  29 - C  36        /503. BD*(   1) O  11 - C  21            0.83    1.08    0.027
  45. BD (   1) C  29 - C  36        /514. BD*(   1) C  17 - C  29            2.30    1.11    0.045
  45. BD (   1) C  29 - C  36        /516. BD*(   1) C  17 - C  44            2.38    1.11    0.046
  45. BD (   1) C  29 - C  36        /532. BD*(   1) C  29 - H  30            1.13    1.18    0.033
  45. BD (   1) C  29 - C  36        /534. BD*(   1) C  29 - C  53            1.48    1.12    0.036
  45. BD (   1) C  29 - C  36        /541. BD*(   1) C  36 - H  37            0.89    1.20    0.029
  45. BD (   1) C  29 - C  36        /542. BD*(   1) C  36 - H  38            0.80    1.21    0.028
  45. BD (   1) C  29 - C  36        /543. BD*(   1) C  36 - C  42            1.25    1.14    0.034
  45. BD (   1) C  29 - C  36        /546. BD*(   1) C  42 - H  43            1.97    1.21    0.044
  45. BD (   1) C  29 - C  36        /553. BD*(   1) C  53 - H  54            2.15    1.19    0.045
  46. BD (   1) C  29 - C  53        /241. RY*(   3) C  17                    0.98    1.83    0.038
  46. BD (   1) C  29 - C  53        /262. RY*(   4) C  21                    0.78    1.97    0.035
  46. BD (   1) C  29 - C  53        /298. RY*(   1) C  28                    0.54    1.67    0.027
  46. BD (   1) C  29 - C  53        /299. RY*(   2) C  28                    0.75    1.79    0.033
  46. BD (   1) C  29 - C  53        /347. RY*(   2) C  36                    0.62    1.50    0.027
  46. BD (   1) C  29 - C  53        /498. BD*(   1) O   7 - C  28            2.49    1.04    0.045
  46. BD (   1) C  29 - C  53        /503. BD*(   1) O  11 - C  21            5.16    1.09    0.067
  46. BD (   1) C  29 - C  53        /514. BD*(   1) C  17 - C  29            2.44    1.12    0.047
  46. BD (   1) C  29 - C  53        /517. BD*(   1) C  17 - C  51            1.52    1.11    0.037
  46. BD (   1) C  29 - C  53        /523. BD*(   1) C  21 - C  53            1.73    1.11    0.039
  46. BD (   1) C  29 - C  53        /531. BD*(   1) C  28 - C  53            2.16    1.14    0.044
  46. BD (   1) C  29 - C  53        /532. BD*(   1) C  29 - H  30            0.87    1.19    0.029
  46. BD (   1) C  29 - C  53        /533. BD*(   1) C  29 - C  36            1.38    1.12    0.035
  46. BD (   1) C  29 - C  53        /541. BD*(   1) C  36 - H  37            0.59    1.21    0.024
  46. BD (   1) C  29 - C  53        /542. BD*(   1) C  36 - H  38            1.37    1.22    0.037
  46. BD (   1) C  29 - C  53        /553. BD*(   1) C  53 - H  54            1.28    1.20    0.035
  47. BD (   1) C  31 - H  32        /156. RY*(   2) O   5                    0.59    2.20    0.032
  47. BD (   1) C  31 - H  32        /241. RY*(   3) C  17                    0.70    1.76    0.032
  47. BD (   1) C  31 - H  32        /493. BD*(   1) O   5 - C  23            3.06    1.09    0.052
  47. BD (   1) C  31 - H  32        /508. BD*(   1) N  13 - C  27            5.19    1.05    0.066
  47. BD (   1) C  31 - H  32        /509. BD*(   1) N  13 - C  31            0.71    1.11    0.025
  47. BD (   1) C  31 - H  32        /515. BD*(   1) C  17 - C  31            1.87    1.05    0.040
  47. BD (   1) C  31 - H  32        /516. BD*(   1) C  17 - C  44            2.91    1.05    0.050
  48. BD (   1) C  33 - C  39        /269. RY*(   1) C  23                    0.79    1.30    0.029
  48. BD (   1) C  33 - C  39        /273. RY*(   5) C  23                    0.52    1.86    0.028
  48. BD (   1) C  33 - C  39        /278. RY*(   1) C  24                    1.12    1.83    0.041
  48. BD (   1) C  33 - C  39        /380. RY*(   3) C  44                    1.09    1.61    0.038
  48. BD (   1) C  33 - C  39        /398. RY*(   1) C  48                    0.89    1.50    0.033
  48. BD (   1) C  33 - C  39        /399. RY*(   2) C  48                    1.08    1.67    0.038
  48. BD (   1) C  33 - C  39        /493. BD*(   1) O   5 - C  23            0.67    1.17    0.025
  48. BD (   1) C  33 - C  39        /505. BD*(   1) O  12 - C  23            1.91    1.29    0.044
  48. BD (   1) C  33 - C  39        /506. BD*(   2) O  12 - C  23            3.39    0.82    0.049
  48. BD (   1) C  33 - C  39        /524. BD*(   1) C  23 - C  33            1.64    1.13    0.039
  48. BD (   1) C  33 - C  39        /526. BD*(   1) C  24 - H  26            2.21    1.21    0.047
  48. BD (   1) C  33 - C  39        /527. BD*(   1) C  24 - C  39            1.47    1.18    0.037
  48. BD (   1) C  33 - C  39        /537. BD*(   1) C  33 - C  44            2.89    1.13    0.051
  48. BD (   1) C  33 - C  39        /538. BD*(   1) C  33 - C  48            2.12    1.13    0.044
  48. BD (   1) C  33 - C  39        /540. BD*(   1) C  34 - C  44            2.80    1.12    0.050
  48. BD (   1) C  33 - C  39        /544. BD*(   1) C  39 - H  40            0.78    1.23    0.028
  48. BD (   1) C  33 - C  39        /545. BD*(   1) C  39 - H  41            0.56    1.20    0.023
  48. BD (   1) C  33 - C  39        /550. BD*(   1) C  48 - H  49            2.04    1.21    0.045
  49. BD (   1) C  33 - C  44        /240. RY*(   2) C  17                    1.53    1.87    0.048
  49. BD (   1) C  33 - C  44        /336. RY*(   1) C  34                    1.47    1.82    0.047
  49. BD (   1) C  33 - C  44        /357. RY*(   1) C  39                    1.53    1.78    0.047
  49. BD (   1) C  33 - C  44        /398. RY*(   1) C  48                    0.62    1.51    0.028
  49. BD (   1) C  33 - C  44        /492. BD*(   1) O   3 - C  48            2.37    1.10    0.046
  49. BD (   1) C  33 - C  44        /505. BD*(   1) O  12 - C  23            2.63    1.30    0.052
  49. BD (   1) C  33 - C  44        /506. BD*(   2) O  12 - C  23            2.45    0.83    0.042
  49. BD (   1) C  33 - C  44        /514. BD*(   1) C  17 - C  29            2.71    1.15    0.050
  49. BD (   1) C  33 - C  44        /516. BD*(   1) C  17 - C  44            2.54    1.14    0.048
  49. BD (   1) C  33 - C  44        /524. BD*(   1) C  23 - C  33            1.26    1.13    0.034
  49. BD (   1) C  33 - C  44        /530. BD*(   1) C  27 - C  34            1.60    1.12    0.038
  49. BD (   1) C  33 - C  44        /536. BD*(   1) C  33 - C  39            2.59    1.14    0.049
  49. BD (   1) C  33 - C  44        /538. BD*(   1) C  33 - C  48            2.01    1.14    0.043
  49. BD (   1) C  33 - C  44        /540. BD*(   1) C  34 - C  44            1.85    1.13    0.041
  49. BD (   1) C  33 - C  44        /544. BD*(   1) C  39 - H  40            1.78    1.23    0.042
  49. BD (   1) C  33 - C  44        /548. BD*(   1) C  44 - H  45            1.27    1.21    0.035
  50. BD (   1) C  33 - C  48        /145. RY*(   1) O   3                    0.80    1.98    0.036
  50. BD (   1) C  33 - C  48        /269. RY*(   1) C  23                    1.54    1.31    0.040
  50. BD (   1) C  33 - C  48        /358. RY*(   2) C  39                    1.25    1.61    0.040
  50. BD (   1) C  33 - C  48        /380. RY*(   3) C  44                    0.94    1.63    0.035
  50. BD (   1) C  33 - C  48        /493. BD*(   1) O   5 - C  23            3.94    1.18    0.062
  50. BD (   1) C  33 - C  48        /506. BD*(   2) O  12 - C  23            0.75    0.83    0.023
  50. BD (   1) C  33 - C  48        /516. BD*(   1) C  17 - C  44            2.51    1.14    0.048
  50. BD (   1) C  33 - C  48        /524. BD*(   1) C  23 - C  33            1.60    1.14    0.038
  50. BD (   1) C  33 - C  48        /527. BD*(   1) C  24 - C  39            2.68    1.19    0.051
  50. BD (   1) C  33 - C  48        /536. BD*(   1) C  33 - C  39            2.57    1.15    0.048
  50. BD (   1) C  33 - C  48        /537. BD*(   1) C  33 - C  44            2.86    1.15    0.051
  50. BD (   1) C  33 - C  48        /550. BD*(   1) C  48 - H  49            0.52    1.22    0.023
  50. BD (   1) C  33 - C  48        /551. BD*(   1) C  48 - H  50            0.61    1.22    0.025
  51. BD (   1) C  34 - H  35        /289. RY*(   1) C  27                    0.81    1.55    0.032
  51. BD (   1) C  34 - H  35        /379. RY*(   2) C  44                    1.10    1.64    0.038
  51. BD (   1) C  34 - H  35        /490. BD*(   1) O   1 - C  27            1.92    0.99    0.039
  51. BD (   1) C  34 - H  35        /506. BD*(   2) O  12 - C  23            0.93    0.73    0.024
  51. BD (   1) C  34 - H  35        /516. BD*(   1) C  17 - C  44            0.95    1.04    0.028
  51. BD (   1) C  34 - H  35        /529. BD*(   1) C  27 - C  28            4.50    1.02    0.061
  51. BD (   1) C  34 - H  35        /530. BD*(   1) C  27 - C  34            0.81    1.02    0.026
  51. BD (   1) C  34 - H  35        /536. BD*(   1) C  33 - C  39            0.60    1.05    0.022
  51. BD (   1) C  34 - H  35        /537. BD*(   1) C  33 - C  44            0.50    1.05    0.020
  51. BD (   1) C  34 - H  35        /540. BD*(   1) C  34 - C  44            0.92    1.04    0.028
  51. BD (   1) C  34 - H  35        /548. BD*(   1) C  44 - H  45            1.45    1.12    0.036
  52. BD (   1) C  34 - C  44        /183. RY*(   1) O   9                    1.04    2.04    0.041
  52. BD (   1) C  34 - C  44        /239. RY*(   1) C  17                    0.61    1.81    0.030
  52. BD (   1) C  34 - C  44        /290. RY*(   2) C  27                    1.35    1.69    0.043
  52. BD (   1) C  34 - C  44        /327. RY*(   1) C  33                    0.61    1.82    0.030
  52. BD (   1) C  34 - C  44        /328. RY*(   2) C  33                    0.89    1.77    0.036
  52. BD (   1) C  34 - C  44        /329. RY*(   3) C  33                    0.68    1.81    0.032
  52. BD (   1) C  34 - C  44        /490. BD*(   1) O   1 - C  27            2.04    1.08    0.042
  52. BD (   1) C  34 - C  44        /500. BD*(   1) O   9 - C  59            2.48    1.08    0.046
  52. BD (   1) C  34 - C  44        /516. BD*(   1) C  17 - C  44            2.23    1.14    0.045
  52. BD (   1) C  34 - C  44        /517. BD*(   1) C  17 - C  51            2.86    1.13    0.051
  52. BD (   1) C  34 - C  44        /530. BD*(   1) C  27 - C  34            1.61    1.12    0.038
  52. BD (   1) C  34 - C  44        /536. BD*(   1) C  33 - C  39            2.76    1.15    0.050
  52. BD (   1) C  34 - C  44        /537. BD*(   1) C  33 - C  44            2.17    1.15    0.045
  52. BD (   1) C  34 - C  44        /539. BD*(   1) C  34 - H  35            0.92    1.20    0.030
  52. BD (   1) C  34 - C  44        /548. BD*(   1) C  44 - H  45            1.17    1.22    0.034
  53. BD (   1) C  36 - H  37        /309. RY*(   3) C  29                    0.55    1.78    0.028
  53. BD (   1) C  36 - H  37        /522. BD*(   1) C  21 - C  42            2.09    1.04    0.042
  53. BD (   1) C  36 - H  37        /532. BD*(   1) C  29 - H  30            1.59    1.09    0.037
  53. BD (   1) C  36 - H  37        /533. BD*(   1) C  29 - C  36            0.60    1.02    0.022
  53. BD (   1) C  36 - H  37        /534. BD*(   1) C  29 - C  53            0.54    1.03    0.021
  53. BD (   1) C  36 - H  37        /543. BD*(   1) C  36 - C  42            0.62    1.05    0.023
  54. BD (   1) C  36 - H  38        /307. RY*(   1) C  29                    0.82    1.72    0.034
  54. BD (   1) C  36 - H  38        /368. RY*(   1) C  42                    0.52    1.64    0.026
  54. BD (   1) C  36 - H  38        /514. BD*(   1) C  17 - C  29            0.84    1.02    0.026
  54. BD (   1) C  36 - H  38        /532. BD*(   1) C  29 - H  30            0.77    1.09    0.026
  54. BD (   1) C  36 - H  38        /533. BD*(   1) C  29 - C  36            0.69    1.02    0.024
  54. BD (   1) C  36 - H  38        /534. BD*(   1) C  29 - C  53            1.76    1.03    0.038
  54. BD (   1) C  36 - H  38        /543. BD*(   1) C  36 - C  42            0.64    1.05    0.023
  54. BD (   1) C  36 - H  38        /546. BD*(   1) C  42 - H  43            0.55    1.12    0.022
  54. BD (   1) C  36 - H  38        /547. BD*(   1) C  42 - C  46            2.86    1.03    0.049
  55. BD (   1) C  36 - C  42        /259. RY*(   1) C  21                    0.62    1.67    0.029
  55. BD (   1) C  36 - C  42        /308. RY*(   2) C  29                    0.60    1.68    0.029
  55. BD (   1) C  36 - C  42        /388. RY*(   1) C  46                    1.49    1.66    0.045
  55. BD (   1) C  36 - C  42        /501. BD*(   1) O  10 - C  46            2.45    1.07    0.046
  55. BD (   1) C  36 - C  42        /503. BD*(   1) O  11 - C  21            5.03    1.09    0.066
  55. BD (   1) C  36 - C  42        /514. BD*(   1) C  17 - C  29            2.25    1.12    0.045
  55. BD (   1) C  36 - C  42        /522. BD*(   1) C  21 - C  42            1.31    1.13    0.034
  55. BD (   1) C  36 - C  42        /533. BD*(   1) C  29 - C  36            1.40    1.12    0.035
  55. BD (   1) C  36 - C  42        /541. BD*(   1) C  36 - H  37            0.74    1.21    0.027
  55. BD (   1) C  36 - C  42        /542. BD*(   1) C  36 - H  38            0.91    1.21    0.030
  55. BD (   1) C  36 - C  42        /546. BD*(   1) C  42 - H  43            1.26    1.21    0.035
  55. BD (   1) C  36 - C  42        /547. BD*(   1) C  42 - C  46            1.35    1.13    0.035
  56. BD (   1) C  39 - H  40        /280. RY*(   3) C  24                    0.65    1.47    0.028
  56. BD (   1) C  39 - H  40        /527. BD*(   1) C  24 - C  39            0.70    1.07    0.025
  56. BD (   1) C  39 - H  40        /528. BD*(   1) C  24 - C  51            3.74    1.06    0.056
  56. BD (   1) C  39 - H  40        /536. BD*(   1) C  33 - C  39            0.80    1.03    0.026
  56. BD (   1) C  39 - H  40        /537. BD*(   1) C  33 - C  44            4.37    1.02    0.060
  57. BD (   1) C  39 - H  41        /329. RY*(   3) C  33                    0.55    1.68    0.027
  57. BD (   1) C  39 - H  41        /506. BD*(   2) O  12 - C  23            0.52    0.71    0.018
  57. BD (   1) C  39 - H  41        /524. BD*(   1) C  23 - C  33            4.16    1.02    0.059
  57. BD (   1) C  39 - H  41        /525. BD*(   1) C  24 - H  25            4.05    1.10    0.060
  57. BD (   1) C  39 - H  41        /527. BD*(   1) C  24 - C  39            0.51    1.07    0.021
  57. BD (   1) C  39 - H  41        /536. BD*(   1) C  33 - C  39            0.57    1.03    0.022
  58. BD (   1) C  42 - H  43        /501. BD*(   1) O  10 - C  46            2.23    0.97    0.042
  58. BD (   1) C  42 - H  43        /513. BD*(   1) C  14 - C  46            2.49    1.06    0.046
  58. BD (   1) C  42 - H  43        /522. BD*(   1) C  21 - C  42            0.66    1.04    0.023
  58. BD (   1) C  42 - H  43        /523. BD*(   1) C  21 - C  53            2.92    1.01    0.049
  58. BD (   1) C  42 - H  43        /533. BD*(   1) C  29 - C  36            2.32    1.02    0.043
  58. BD (   1) C  42 - H  43        /542. BD*(   1) C  36 - H  38            0.53    1.11    0.022
  58. BD (   1) C  42 - H  43        /543. BD*(   1) C  36 - C  42            0.82    1.05    0.026
  58. BD (   1) C  42 - H  43        /547. BD*(   1) C  42 - C  46            0.68    1.03    0.024
  59. BD (   1) C  42 - C  46        /192. RY*(   1) O  10                    1.30    1.99    0.046
  59. BD (   1) C  42 - C  46        /229. RY*(   2) C  14                    1.48    1.48    0.042
  59. BD (   1) C  42 - C  46        /261. RY*(   3) C  21                    0.56    1.82    0.029
  59. BD (   1) C  42 - C  46        /346. RY*(   1) C  36                    2.44    1.82    0.060
  59. BD (   1) C  42 - C  46        /502. BD*(   1) O  10 - C  63            0.53    1.10    0.022
  59. BD (   1) C  42 - C  46        /511. BD*(   1) C  14 - H  16            2.13    1.22    0.046
  59. BD (   1) C  42 - C  46        /513. BD*(   1) C  14 - C  46            1.77    1.17    0.041
  59. BD (   1) C  42 - C  46        /521. BD*(   1) C  21 - H  22            2.15    1.20    0.045
  59. BD (   1) C  42 - C  46        /522. BD*(   1) C  21 - C  42            1.58    1.14    0.038
  59. BD (   1) C  42 - C  46        /542. BD*(   1) C  36 - H  38            1.60    1.22    0.040
  59. BD (   1) C  42 - C  46        /543. BD*(   1) C  36 - C  42            1.72    1.15    0.040
  59. BD (   1) C  42 - C  46        /546. BD*(   1) C  42 - H  43            0.87    1.22    0.029
  59. BD (   1) C  42 - C  46        /549. BD*(   1) C  46 - H  47            0.60    1.20    0.024
  60. BD (   1) C  44 - H  45        /499. BD*(   1) O   9 - C  34            2.70    0.95    0.045
  60. BD (   1) C  44 - H  45        /515. BD*(   1) C  17 - C  31            2.97    1.03    0.049
  60. BD (   1) C  44 - H  45        /516. BD*(   1) C  17 - C  44            1.29    1.03    0.033
  60. BD (   1) C  44 - H  45        /524. BD*(   1) C  23 - C  33            3.57    1.03    0.055
  60. BD (   1) C  44 - H  45        /530. BD*(   1) C  27 - C  34            0.90    1.01    0.027
  60. BD (   1) C  44 - H  45        /537. BD*(   1) C  33 - C  44            1.30    1.03    0.033
  60. BD (   1) C  44 - H  45        /539. BD*(   1) C  34 - H  35            1.55    1.08    0.037
  60. BD (   1) C  44 - H  45        /540. BD*(   1) C  34 - C  44            0.76    1.02    0.025
  61. BD (   1) C  46 - H  47        /228. RY*(   1) C  14                    1.11    1.72    0.039
  61. BD (   1) C  46 - H  47        /369. RY*(   2) C  42                    0.54    1.55    0.026
  61. BD (   1) C  46 - H  47        /510. BD*(   1) C  14 - H  15            2.68    1.12    0.049
  61. BD (   1) C  46 - H  47        /513. BD*(   1) C  14 - C  46            0.89    1.07    0.028
  61. BD (   1) C  46 - H  47        /522. BD*(   1) C  21 - C  42            2.86    1.05    0.049
  62. BD (   1) C  48 - H  49        /145. RY*(   1) O   3                    0.65    1.87    0.031
  62. BD (   1) C  48 - H  49        /536. BD*(   1) C  33 - C  39            3.57    1.05    0.055
  63. BD (   1) C  48 - H  50        /146. RY*(   2) O   3                    0.78    2.13    0.037
  63. BD (   1) C  48 - H  50        /491. BD*(   1) O   3 - H   4            3.19    1.09    0.053
  63. BD (   1) C  48 - H  50        /524. BD*(   1) C  23 - C  33            4.40    1.03    0.061
  63. BD (   1) C  48 - H  50        /538. BD*(   1) C  33 - C  48            0.68    1.03    0.024
  64. BD (   1) C  51 - H  52        /240. RY*(   2) C  17                    0.58    1.76    0.029
  64. BD (   1) C  51 - H  52        /278. RY*(   1) C  24                    0.62    1.73    0.029
  64. BD (   1) C  51 - H  52        /279. RY*(   2) C  24                    0.54    1.35    0.024
  64. BD (   1) C  51 - H  52        /515. BD*(   1) C  17 - C  31            4.36    1.03    0.060
  64. BD (   1) C  51 - H  52        /517. BD*(   1) C  17 - C  51            0.88    1.02    0.027
  64. BD (   1) C  51 - H  52        /525. BD*(   1) C  24 - H  25            3.77    1.11    0.058
  65. BD (   1) C  53 - H  54        /300. RY*(   3) C  28                    0.53    1.65    0.026
  65. BD (   1) C  53 - H  54        /307. RY*(   1) C  29                    0.51    1.73    0.027
  65. BD (   1) C  53 - H  54        /498. BD*(   1) O   7 - C  28            2.40    0.94    0.042
  65. BD (   1) C  53 - H  54        /512. BD*(   1) C  14 - C  28            3.31    1.05    0.053
  65. BD (   1) C  53 - H  54        /522. BD*(   1) C  21 - C  42            2.32    1.04    0.044
  65. BD (   1) C  53 - H  54        /523. BD*(   1) C  21 - C  53            0.82    1.02    0.026
  65. BD (   1) C  53 - H  54        /531. BD*(   1) C  28 - C  53            0.83    1.04    0.026
  65. BD (   1) C  53 - H  54        /533. BD*(   1) C  29 - C  36            2.93    1.03    0.049
  65. BD (   1) C  53 - H  54        /534. BD*(   1) C  29 - C  53            1.00    1.03    0.029
  66. BD (   1) C  55 - H  56        /202. RY*(   2) O  11                    0.59    1.98    0.030
  66. BD (   1) C  55 - H  56        /503. BD*(   1) O  11 - C  21            4.09    1.02    0.058
  67. BD (   1) C  55 - H  57        /503. BD*(   1) O  11 - C  21            0.81    1.02    0.026
  68. BD (   1) C  55 - H  58        /503. BD*(   1) O  11 - C  21            0.69    1.02    0.024
  68. BD (   1) C  55 - H  58        /522. BD*(   1) C  21 - C  42            0.56    1.07    0.022
  69. BD (   1) C  59 - H  60        /499. BD*(   1) O   9 - C  34            4.41    0.98    0.059
  70. BD (   1) C  59 - H  61        /499. BD*(   1) O   9 - C  34            0.63    0.98    0.022
  71. BD (   1) C  59 - H  62        /499. BD*(   1) O   9 - C  34            0.60    0.98    0.022
  71. BD (   1) C  59 - H  62        /550. BD*(   1) C  48 - H  49            0.96    1.14    0.030
  72. BD (   1) C  63 - H  64        /193. RY*(   2) O  10                    0.59    2.01    0.031
  72. BD (   1) C  63 - H  64        /501. BD*(   1) O  10 - C  46            4.20    1.00    0.058
  73. BD (   1) C  63 - H  65        /192. RY*(   1) O  10                    0.57    1.91    0.030
  73. BD (   1) C  63 - H  65        /501. BD*(   1) O  10 - C  46            0.59    1.00    0.022
  74. BD (   1) C  63 - H  66        /501. BD*(   1) O  10 - C  46            0.67    1.00    0.023
  75. BD (   1) C  67 - H  68        /495. BD*(   1) O   6 - C  51            0.70    1.00    0.024
  76. BD (   1) C  67 - H  69        /495. BD*(   1) O   6 - C  51            0.65    1.00    0.023
  77. BD (   1) C  67 - H  70        /495. BD*(   1) O   6 - C  51            4.30    1.00    0.059
  78. BD (   1) C  71 - H  72        /248. RY*(   1) C  18                    0.53    1.59    0.026
  78. BD (   1) C  71 - H  72        /519. BD*(   1) C  18 - H  20            3.79    1.09    0.058
  79. BD (   1) C  71 - H  73        /507. BD*(   1) N  13 - C  18            6.30    1.01    0.071
  80. BD (   1) C  71 - H  74        /248. RY*(   1) C  18                    0.51    1.60    0.025
  80. BD (   1) C  71 - H  74        /518. BD*(   1) C  18 - H  19            3.45    1.11    0.055
  81. CR (   1) O   1                /289. RY*(   1) C  27                    2.82   20.01    0.213
  81. CR (   1) O   1                /290. RY*(   2) C  27                    0.87   20.06    0.118
  82. CR (   1) O   3                /398. RY*(   1) C  48                    1.92   19.88    0.175
  83. CR (   1) O   5                /270. RY*(   2) C  23                    3.69   20.34    0.245
  83. CR (   1) O   5                /317. RY*(   1) C  31                    1.31   20.13    0.145
  83. CR (   1) O   5                /318. RY*(   2) C  31                    0.56   20.04    0.094
  83. CR (   1) O   5                /524. BD*(   1) C  23 - C  33            0.53   19.54    0.093
  84. CR (   1) O   6                /409. RY*(   1) C  51                    0.72   20.15    0.108
  84. CR (   1) O   6                /410. RY*(   2) C  51                    1.45   20.08    0.153
  84. CR (   1) O   6                /465. RY*(   1) C  67                    1.10   20.13    0.133
  84. CR (   1) O   6                /467. RY*(   3) C  67                    0.50   20.23    0.090
  85. CR (   1) O   7                /182. RY*(   1) H   8                    0.66   19.73    0.102
  85. CR (   1) O   7                /298. RY*(   1) C  28                    2.55   20.05    0.202
  86. CR (   1) O   9                /336. RY*(   1) C  34                    0.97   20.22    0.126
  86. CR (   1) O   9                /337. RY*(   2) C  34                    1.24   20.09    0.141
  86. CR (   1) O   9                /441. RY*(   1) C  59                    1.13   20.05    0.134
  86. CR (   1) O   9                /442. RY*(   2) C  59                    0.59   19.90    0.096
  87. CR (   1) O  10                /388. RY*(   1) C  46                    1.31   20.05    0.145
  87. CR (   1) O  10                /389. RY*(   2) C  46                    0.64   20.17    0.101
  87. CR (   1) O  10                /453. RY*(   1) C  63                    1.03   20.16    0.128
  87. CR (   1) O  10                /455. RY*(   3) C  63                    0.54   20.12    0.093
  88. CR (   1) O  11                /259. RY*(   1) C  21                    2.02   20.07    0.180
  88. CR (   1) O  11                /260. RY*(   2) C  21                    0.58   20.26    0.097
  88. CR (   1) O  11                /429. RY*(   1) C  55                    1.10   20.08    0.133
  88. CR (   1) O  11                /430. RY*(   2) C  55                    0.68   19.81    0.103
  89. CR (   1) O  12                /269. RY*(   1) C  23                    7.92   19.62    0.354
  89. CR (   1) O  12                /524. BD*(   1) C  23 - C  33            0.80   19.45    0.114
  90. CR (   1) N  13                /249. RY*(   2) C  18                    1.20   15.32    0.121
  90. CR (   1) N  13                /250. RY*(   3) C  18                    0.63   15.24    0.087
  90. CR (   1) N  13                /289. RY*(   1) C  27                    0.64   15.24    0.088
  90. CR (   1) N  13                /290. RY*(   2) C  27                    2.05   15.29    0.158
  90. CR (   1) N  13                /318. RY*(   2) C  31                    1.48   15.23    0.134
  90. CR (   1) N  13                /319. RY*(   3) C  31                    1.14   15.33    0.118
  90. CR (   1) N  13                /320. RY*(   4) C  31                    0.73   15.37    0.094
  91. CR (   1) C  14                /237. RY*(   1) H  15                    0.82   10.66    0.084
  91. CR (   1) C  14                /238. RY*(   1) H  16                    0.68   10.69    0.076
  91. CR (   1) C  14                /299. RY*(   2) C  28                    1.15   11.27    0.102
  91. CR (   1) C  14                /390. RY*(   3) C  46                    1.14   11.26    0.101
  92. CR (   1) C  17                /309. RY*(   3) C  29                    0.54   11.40    0.070
  92. CR (   1) C  17                /310. RY*(   4) C  29                    0.71   11.41    0.080
  92. CR (   1) C  17                /380. RY*(   3) C  44                    1.17   11.12    0.102
  92. CR (   1) C  17                /412. RY*(   4) C  51                    1.12   11.28    0.100
  93. CR (   1) C  18                /257. RY*(   1) H  19                    0.73   10.76    0.079
  93. CR (   1) C  18                /258. RY*(   1) H  20                    0.60   10.71    0.071
  93. CR (   1) C  18                /479. RY*(   3) C  71                    1.27   10.88    0.105
  93. CR (   1) C  18                /508. BD*(   1) N  13 - C  27            1.04   10.65    0.095
  93. CR (   1) C  18                /509. BD*(   1) N  13 - C  31            1.01   10.71    0.094
  94. CR (   1) C  21                /268. RY*(   1) H  22                    0.55   10.71    0.069
  94. CR (   1) C  21                /370. RY*(   3) C  42                    0.56   11.16    0.070
  94. CR (   1) C  21                /503. BD*(   1) O  11 - C  21            0.92   10.65    0.089
  94. CR (   1) C  21                /504. BD*(   1) O  11 - C  55            1.28   10.65    0.105
  94. CR (   1) C  21                /522. BD*(   1) C  21 - C  42            0.70   10.70    0.078
  95. CR (   1) C  23                /328. RY*(   2) C  33                    1.33   11.40    0.110
  95. CR (   1) C  23                /494. BD*(   1) O   5 - C  31            1.62   10.60    0.121
  95. CR (   1) C  23                /524. BD*(   1) C  23 - C  33            0.60   10.77    0.073
  96. CR (   1) C  24                /287. RY*(   1) H  25                    0.71   10.65    0.077
  96. CR (   1) C  24                /288. RY*(   1) H  26                    0.65   10.64    0.074
  96. CR (   1) C  24                /358. RY*(   2) C  39                    0.55   11.08    0.070
  96. CR (   1) C  24                /360. RY*(   4) C  39                    0.59   11.33    0.073
  96. CR (   1) C  24                /411. RY*(   3) C  51                    1.02   11.44    0.096
  97. CR (   1) C  27                /300. RY*(   3) C  28                    0.75   11.35    0.082
  97. CR (   1) C  27                /301. RY*(   4) C  28                    0.71   11.63    0.081
  97. CR (   1) C  27                /338. RY*(   3) C  34                    0.50   11.30    0.067
  97. CR (   1) C  27                /339. RY*(   4) C  34                    0.62   11.47    0.075
  97. CR (   1) C  27                /490. BD*(   1) O   1 - C  27            0.62   10.66    0.073
  97. CR (   1) C  27                /507. BD*(   1) N  13 - C  18            0.91   10.72    0.089
  97. CR (   1) C  27                /509. BD*(   1) N  13 - C  31            0.99   10.78    0.093
  97. CR (   1) C  27                /529. BD*(   1) C  27 - C  28            0.70   10.70    0.078
  98. CR (   1) C  28                /229. RY*(   2) C  14                    1.15   11.04    0.101
  98. CR (   1) C  28                /291. RY*(   3) C  27                    0.76   11.31    0.083
  98. CR (   1) C  28                /292. RY*(   4) C  27                    0.85   11.61    0.089
  98. CR (   1) C  28                /421. RY*(   3) C  53                    1.33   11.23    0.109
  98. CR (   1) C  28                /498. BD*(   1) O   7 - C  28            0.82   10.61    0.084
  98. CR (   1) C  28                /531. BD*(   1) C  28 - C  53            0.52   10.70    0.067
  99. CR (   1) C  29                /240. RY*(   2) C  17                    0.59   11.36    0.073
  99. CR (   1) C  29                /316. RY*(   1) H  30                    0.62   10.71    0.073
  99. CR (   1) C  29                /348. RY*(   3) C  36                    0.93   11.07    0.091
  99. CR (   1) C  29                /420. RY*(   2) C  53                    0.78   11.20    0.084
 100. CR (   1) C  31                /241. RY*(   3) C  17                    0.92   11.43    0.092
 100. CR (   1) C  31                /326. RY*(   1) H  32                    0.80   10.76    0.083
 100. CR (   1) C  31                /493. BD*(   1) O   5 - C  23            0.94   10.76    0.092
 100. CR (   1) C  31                /494. BD*(   1) O   5 - C  31            1.65   10.55    0.122
 100. CR (   1) C  31                /507. BD*(   1) N  13 - C  18            1.07   10.72    0.096
 100. CR (   1) C  31                /508. BD*(   1) N  13 - C  27            1.30   10.71    0.107
 100. CR (   1) C  31                /515. BD*(   1) C  17 - C  31            0.95   10.72    0.091
 101. CR (   1) C  33                /270. RY*(   2) C  23                    0.90   11.44    0.091
 101. CR (   1) C  33                /359. RY*(   3) C  39                    0.79   11.19    0.084
 101. CR (   1) C  33                /379. RY*(   2) C  44                    0.81   11.24    0.085
 101. CR (   1) C  33                /400. RY*(   3) C  48                    0.61   11.36    0.074
 101. CR (   1) C  33                /505. BD*(   1) O  12 - C  23            0.50   10.81    0.067
 102. CR (   1) C  34                /290. RY*(   2) C  27                    0.69   11.24    0.079
 102. CR (   1) C  34                /291. RY*(   3) C  27                    1.15   11.32    0.102
 102. CR (   1) C  34                /345. RY*(   1) H  35                    0.65   10.84    0.075
 102. CR (   1) C  34                /379. RY*(   2) C  44                    0.63   11.28    0.075
 102. CR (   1) C  34                /499. BD*(   1) O   9 - C  34            0.91   10.62    0.089
 102. CR (   1) C  34                /500. BD*(   1) O   9 - C  59            1.13   10.63    0.098
 103. CR (   1) C  36                /308. RY*(   2) C  29                    0.85   11.18    0.087
 103. CR (   1) C  36                /355. RY*(   1) H  37                    0.71   10.72    0.078
 103. CR (   1) C  36                /356. RY*(   1) H  38                    0.67   10.68    0.076
 103. CR (   1) C  36                /368. RY*(   1) C  42                    0.52   11.24    0.068
 103. CR (   1) C  36                /369. RY*(   2) C  42                    0.57   11.13    0.071
 104. CR (   1) C  39                /279. RY*(   2) C  24                    0.92   10.94    0.090
 104. CR (   1) C  39                /329. RY*(   3) C  33                    0.92   11.29    0.091
 104. CR (   1) C  39                /366. RY*(   1) H  40                    0.73   10.63    0.079
 104. CR (   1) C  39                /367. RY*(   1) H  41                    0.63   10.64    0.073
 105. CR (   1) C  42                /262. RY*(   4) C  21                    0.79   11.47    0.085
 105. CR (   1) C  42                /347. RY*(   2) C  36                    0.88   10.99    0.088
 105. CR (   1) C  42                /377. RY*(   1) H  43                    0.70   10.64    0.077
 105. CR (   1) C  42                /391. RY*(   4) C  46                    0.98   11.39    0.095
 106. CR (   1) C  44                /239. RY*(   1) C  17                    1.12   11.30    0.101
 106. CR (   1) C  44                /327. RY*(   1) C  33                    0.70   11.31    0.080
 106. CR (   1) C  44                /338. RY*(   3) C  34                    0.94   11.21    0.092
 106. CR (   1) C  44                /387. RY*(   1) H  45                    0.72   10.68    0.079
 107. CR (   1) C  46                /230. RY*(   3) C  14                    0.69   11.05    0.078
 107. CR (   1) C  46                /370. RY*(   3) C  42                    1.05   11.15    0.097
 107. CR (   1) C  46                /397. RY*(   1) H  47                    0.63   10.87    0.074
 107. CR (   1) C  46                /501. BD*(   1) O  10 - C  46            0.80   10.63    0.083
 107. CR (   1) C  46                /502. BD*(   1) O  10 - C  63            1.18   10.65    0.100
 108. CR (   1) C  48                /327. RY*(   1) C  33                    0.72   11.35    0.081
 108. CR (   1) C  48                /407. RY*(   1) H  49                    0.73   10.82    0.079
 108. CR (   1) C  48                /408. RY*(   1) H  50                    0.62   10.68    0.072
 108. CR (   1) C  48                /492. BD*(   1) O   3 - C  48            0.84   10.64    0.085
 108. CR (   1) C  48                /538. BD*(   1) C  33 - C  48            0.53   10.68    0.068
 109. CR (   1) C  51                /240. RY*(   2) C  17                    0.51   11.42    0.068
 109. CR (   1) C  51                /241. RY*(   3) C  17                    0.57   11.39    0.072
 109. CR (   1) C  51                /280. RY*(   3) C  24                    0.70   11.14    0.079
 109. CR (   1) C  51                /418. RY*(   1) H  52                    0.57   10.75    0.070
 109. CR (   1) C  51                /495. BD*(   1) O   6 - C  51            0.80   10.64    0.083
 109. CR (   1) C  51                /496. BD*(   1) O   6 - C  67            1.20   10.65    0.101
 109. CR (   1) C  51                /517. BD*(   1) C  17 - C  51            0.59   10.67    0.072
 110. CR (   1) C  53                /261. RY*(   3) C  21                    0.97   11.31    0.093
 110. CR (   1) C  53                /299. RY*(   2) C  28                    0.58   11.28    0.072
 110. CR (   1) C  53                /300. RY*(   3) C  28                    1.11   11.25    0.100
 110. CR (   1) C  53                /308. RY*(   2) C  29                    0.77   11.19    0.083
 110. CR (   1) C  53                /428. RY*(   1) H  54                    0.70   10.69    0.077
 110. CR (   1) C  53                /514. BD*(   1) C  17 - C  29            0.57   10.62    0.070
 111. CR (   1) C  55                /438. RY*(   1) H  56                    0.67   10.64    0.075
 111. CR (   1) C  55                /439. RY*(   1) H  57                    0.71   10.75    0.078
 111. CR (   1) C  55                /440. RY*(   1) H  58                    0.60   10.68    0.071
 111. CR (   1) C  55                /503. BD*(   1) O  11 - C  21            1.62   10.66    0.118
 111. CR (   1) C  55                /504. BD*(   1) O  11 - C  55            0.58   10.65    0.070
 112. CR (   1) C  59                /450. RY*(   1) H  60                    0.70   10.65    0.077
 112. CR (   1) C  59                /451. RY*(   1) H  61                    0.72   10.72    0.079
 112. CR (   1) C  59                /452. RY*(   1) H  62                    0.71   10.74    0.078
 112. CR (   1) C  59                /499. BD*(   1) O   9 - C  34            1.47   10.62    0.112
 112. CR (   1) C  59                /500. BD*(   1) O   9 - C  59            0.69   10.63    0.077
 113. CR (   1) C  63                /462. RY*(   1) H  64                    0.68   10.64    0.076
 113. CR (   1) C  63                /463. RY*(   1) H  65                    0.62   10.71    0.073
 113. CR (   1) C  63                /464. RY*(   1) H  66                    0.61   10.68    0.072
 113. CR (   1) C  63                /501. BD*(   1) O  10 - C  46            1.52   10.64    0.114
 113. CR (   1) C  63                /502. BD*(   1) O  10 - C  63            0.56   10.66    0.069
 114. CR (   1) C  67                /474. RY*(   1) H  68                    0.60   10.71    0.072
 114. CR (   1) C  67                /475. RY*(   1) H  69                    0.63   10.70    0.074
 114. CR (   1) C  67                /476. RY*(   1) H  70                    0.69   10.65    0.076
 114. CR (   1) C  67                /495. BD*(   1) O   6 - C  51            1.56   10.64    0.116
 114. CR (   1) C  67                /496. BD*(   1) O   6 - C  67            0.58   10.66    0.070
 115. CR (   1) C  71                /250. RY*(   3) C  18                    0.65   11.11    0.076
 115. CR (   1) C  71                /251. RY*(   4) C  18                    0.93   11.44    0.092
 115. CR (   1) C  71                /486. RY*(   1) H  72                    0.73   10.65    0.079
 115. CR (   1) C  71                /487. RY*(   1) H  73                    0.63   10.60    0.073
 115. CR (   1) C  71                /488. RY*(   1) H  74                    0.75   10.66    0.080
 116. LP (   1) O   1                /289. RY*(   1) C  27                    4.56    1.60    0.077
 116. LP (   1) O   1                /290. RY*(   2) C  27                    0.89    1.65    0.034
 116. LP (   1) O   1                /508. BD*(   1) N  13 - C  27            1.23    1.09    0.033
 116. LP (   1) O   1                /529. BD*(   1) C  27 - C  28            4.58    1.07    0.063
 116. LP (   1) O   1                /566. BD*(   1) C  71 - H  72            0.52    1.19    0.022
 117. LP (   2) O   1                /293. RY*(   5) C  27                    1.12    2.47    0.048
 117. LP (   2) O   1                /508. BD*(   1) N  13 - C  27            7.56    0.84    0.071
 117. LP (   2) O   1                /519. BD*(   1) C  18 - H  20            0.67    0.94    0.023
 117. LP (   2) O   1                /529. BD*(   1) C  27 - C  28            0.66    0.83    0.021
 117. LP (   2) O   1                /530. BD*(   1) C  27 - C  34            9.91    0.83    0.081
 117. LP (   2) O   1                /540. BD*(   1) C  34 - C  44            1.37    0.84    0.031
 118. LP (   1) O   3                /398. RY*(   1) C  48                    2.36    1.46    0.053
 118. LP (   1) O   3                /401. RY*(   4) C  48                    0.71    1.78    0.032
 118. LP (   1) O   3                /538. BD*(   1) C  33 - C  48            2.27    1.10    0.045
 118. LP (   1) O   3                /550. BD*(   1) C  48 - H  49            1.51    1.18    0.038
 118. LP (   1) O   3                /551. BD*(   1) C  48 - H  50            2.49    1.18    0.048
 119. LP (   2) O   3                /398. RY*(   1) C  48                    0.50    1.20    0.022
 119. LP (   2) O   3                /402. RY*(   5) C  48                    1.20    2.04    0.045
 119. LP (   2) O   3                /537. BD*(   1) C  33 - C  44            0.67    0.83    0.021
 119. LP (   2) O   3                /538. BD*(   1) C  33 - C  48            8.38    0.83    0.074
 119. LP (   2) O   3                /544. BD*(   1) C  39 - H  40            0.57    0.92    0.021
 119. LP (   2) O   3                /550. BD*(   1) C  48 - H  49            8.66    0.91    0.080
 120. LP (   1) O   5                /270. RY*(   2) C  23                    3.74    1.83    0.074
 120. LP (   1) O   5                /317. RY*(   1) C  31                    1.15    1.62    0.039
 120. LP (   1) O   5                /318. RY*(   2) C  31                    1.03    1.53    0.036
 120. LP (   1) O   5                /505. BD*(   1) O  12 - C  23            3.64    1.20    0.059
 120. LP (   1) O   5                /506. BD*(   2) O  12 - C  23            1.50    0.72    0.031
 120. LP (   1) O   5                /515. BD*(   1) C  17 - C  31            4.30    1.03    0.060
 120. LP (   1) O   5                /524. BD*(   1) C  23 - C  33            9.60    1.03    0.090
 120. LP (   1) O   5                /535. BD*(   1) C  31 - H  32            1.15    1.14    0.032
 120. LP (   1) O   5                /568. BD*(   1) C  71 - H  74            0.59    1.14    0.023
 121. LP (   2) O   5                /271. RY*(   3) C  23                    3.17    2.27    0.080
 121. LP (   2) O   5                /276. RY*(   8) C  23                    0.56    2.27    0.034
 121. LP (   2) O   5                /505. BD*(   1) O  12 - C  23            5.78    1.01    0.072
 121. LP (   2) O   5                /506. BD*(   2) O  12 - C  23           51.41    0.54    0.149
 121. LP (   2) O   5                /509. BD*(   1) N  13 - C  31            8.17    0.91    0.081
 121. LP (   2) O   5                /515. BD*(   1) C  17 - C  31            0.57    0.85    0.021
 121. LP (   2) O   5                /535. BD*(   1) C  31 - H  32            1.24    0.95    0.032
 122. LP (   1) O   6                /409. RY*(   1) C  51                    0.60    1.68    0.029
 122. LP (   1) O   6                /410. RY*(   2) C  51                    2.03    1.62    0.052
 122. LP (   1) O   6                /411. RY*(   3) C  51                    0.61    1.88    0.030
 122. LP (   1) O   6                /465. RY*(   1) C  67                    2.57    1.67    0.059
 122. LP (   1) O   6                /517. BD*(   1) C  17 - C  51            1.16    1.05    0.031
 122. LP (   1) O   6                /552. BD*(   1) C  51 - H  52            4.17    1.11    0.061
 122. LP (   1) O   6                /563. BD*(   1) C  67 - H  68            1.80    1.12    0.040
 122. LP (   1) O   6                /564. BD*(   1) C  67 - H  69            1.45    1.12    0.036
 122. LP (   1) O   6                /565. BD*(   1) C  67 - H  70            2.87    1.14    0.052
 123. LP (   2) O   6                /413. RY*(   5) C  51                    1.53    2.56    0.057
 123. LP (   2) O   6                /466. RY*(   2) C  67                    1.75    2.05    0.054
 123. LP (   2) O   6                /467. RY*(   3) C  67                    0.86    1.55    0.033
 123. LP (   2) O   6                /517. BD*(   1) C  17 - C  51            1.67    0.82    0.033
 123. LP (   2) O   6                /527. BD*(   1) C  24 - C  39            1.04    0.88    0.027
 123. LP (   2) O   6                /528. BD*(   1) C  24 - C  51            8.74    0.87    0.079
 123. LP (   2) O   6                /543. BD*(   1) C  36 - C  42            0.79    0.87    0.024
 123. LP (   2) O   6                /552. BD*(   1) C  51 - H  52            3.64    0.89    0.051
 123. LP (   2) O   6                /563. BD*(   1) C  67 - H  68            7.83    0.89    0.076
 123. LP (   2) O   6                /564. BD*(   1) C  67 - H  69            8.43    0.90    0.079
 124. LP (   1) O   7                /298. RY*(   1) C  28                    3.98    1.65    0.073
 124. LP (   1) O   7                /489. BD*(   1) O   1 - H   2            0.91    1.13    0.029
 124. LP (   1) O   7                /512. BD*(   1) C  14 - C  28            1.22    1.13    0.033
 124. LP (   1) O   7                /513. BD*(   1) C  14 - C  46            0.54    1.15    0.022
 124. LP (   1) O   7                /529. BD*(   1) C  27 - C  28            2.36    1.08    0.046
 124. LP (   1) O   7                /531. BD*(   1) C  28 - C  53            1.03    1.12    0.030
 125. LP (   2) O   7                /302. RY*(   5) C  28                    0.92    2.58    0.044
 125. LP (   2) O   7                /489. BD*(   1) O   1 - H   2            7.11    0.88    0.071
 125. LP (   2) O   7                /508. BD*(   1) N  13 - C  27            1.33    0.84    0.030
 125. LP (   2) O   7                /529. BD*(   1) C  27 - C  28            5.93    0.82    0.063
 125. LP (   2) O   7                /531. BD*(   1) C  28 - C  53            7.29    0.87    0.071
 125. LP (   2) O   7                /534. BD*(   1) C  29 - C  53            0.88    0.86    0.025
 125. LP (   2) O   7                /555. BD*(   1) C  55 - H  57            0.58    0.93    0.021
 126. LP (   1) O   9                /336. RY*(   1) C  34                    0.69    1.73    0.031
 126. LP (   1) O   9                /337. RY*(   2) C  34                    1.81    1.60    0.049
 126. LP (   1) O   9                /441. RY*(   1) C  59                    1.45    1.57    0.043
 126. LP (   1) O   9                /497. BD*(   1) O   7 - H   8            2.47    1.09    0.047
 126. LP (   1) O   9                /530. BD*(   1) C  27 - C  34            1.27    1.03    0.032
 126. LP (   1) O   9                /539. BD*(   1) C  34 - H  35            2.70    1.11    0.049
 126. LP (   1) O   9                /540. BD*(   1) C  34 - C  44            1.68    1.05    0.037
 126. LP (   1) O   9                /557. BD*(   1) C  59 - H  60            2.51    1.14    0.048
 126. LP (   1) O   9                /558. BD*(   1) C  59 - H  61            3.70    1.13    0.058
 127. LP (   2) O   9                /340. RY*(   5) C  34                    1.35    2.62    0.054
 127. LP (   2) O   9                /441. RY*(   1) C  59                    0.59    1.39    0.026
 127. LP (   2) O   9                /443. RY*(   3) C  59                    1.20    2.43    0.049
 127. LP (   2) O   9                /444. RY*(   4) C  59                    0.58    1.43    0.026
 127. LP (   2) O   9                /497. BD*(   1) O   7 - H   8           10.29    0.92    0.088
 127. LP (   2) O   9                /508. BD*(   1) N  13 - C  27            0.83    0.87    0.024
 127. LP (   2) O   9                /530. BD*(   1) C  27 - C  34            7.67    0.86    0.073
 127. LP (   2) O   9                /539. BD*(   1) C  34 - H  35            3.41    0.93    0.051
 127. LP (   2) O   9                /540. BD*(   1) C  34 - C  44            1.79    0.87    0.036
 127. LP (   2) O   9                /558. BD*(   1) C  59 - H  61            4.55    0.95    0.060
 127. LP (   2) O   9                /559. BD*(   1) C  59 - H  62            8.00    0.94    0.079
 128. LP (   1) O  10                /388. RY*(   1) C  46                    1.33    1.60    0.041
 128. LP (   1) O  10                /389. RY*(   2) C  46                    1.43    1.71    0.045
 128. LP (   1) O  10                /453. RY*(   1) C  63                    2.52    1.71    0.059
 128. LP (   1) O  10                /512. BD*(   1) C  14 - C  28            0.59    1.08    0.023
 128. LP (   1) O  10                /513. BD*(   1) C  14 - C  46            1.22    1.10    0.033
 128. LP (   1) O  10                /547. BD*(   1) C  42 - C  46            0.65    1.07    0.023
 128. LP (   1) O  10                /549. BD*(   1) C  46 - H  47            3.09    1.13    0.053
 128. LP (   1) O  10                /560. BD*(   1) C  63 - H  64            2.83    1.14    0.051
 128. LP (   1) O  10                /561. BD*(   1) C  63 - H  65            1.68    1.12    0.039
 128. LP (   1) O  10                /562. BD*(   1) C  63 - H  66            1.78    1.11    0.040
 129. LP (   2) O  10                /392. RY*(   5) C  46                    1.41    2.36    0.052
 129. LP (   2) O  10                /454. RY*(   2) C  63                    1.79    2.06    0.055
 129. LP (   2) O  10                /455. RY*(   3) C  63                    0.81    1.43    0.031
 129. LP (   2) O  10                /513. BD*(   1) C  14 - C  46            1.01    0.87    0.027
 129. LP (   2) O  10                /543. BD*(   1) C  36 - C  42            0.65    0.85    0.021
 129. LP (   2) O  10                /547. BD*(   1) C  42 - C  46            9.58    0.84    0.081
 129. LP (   2) O  10                /549. BD*(   1) C  46 - H  47            4.58    0.90    0.058
 129. LP (   2) O  10                /561. BD*(   1) C  63 - H  65            8.91    0.89    0.081
 129. LP (   2) O  10                /562. BD*(   1) C  63 - H  66            8.30    0.89    0.078
 130. LP (   1) O  11                /259. RY*(   1) C  21                    2.28    1.61    0.055
 130. LP (   1) O  11                /260. RY*(   2) C  21                    1.49    1.80    0.047
 130. LP (   1) O  11                /429. RY*(   1) C  55                    2.47    1.62    0.057
 130. LP (   1) O  11                /510. BD*(   1) C  14 - H  15            0.54    1.14    0.022
 130. LP (   1) O  11                /521. BD*(   1) C  21 - H  22            1.98    1.12    0.042
 130. LP (   1) O  11                /522. BD*(   1) C  21 - C  42            1.83    1.07    0.040
 130. LP (   1) O  11                /523. BD*(   1) C  21 - C  53            2.35    1.04    0.044
 130. LP (   1) O  11                /554. BD*(   1) C  55 - H  56            2.80    1.14    0.051
 130. LP (   1) O  11                /555. BD*(   1) C  55 - H  57            1.04    1.13    0.031
 130. LP (   1) O  11                /556. BD*(   1) C  55 - H  58            2.32    1.11    0.046
 131. LP (   2) O  11                /263. RY*(   5) C  21                    1.29    2.43    0.051
 131. LP (   2) O  11                /431. RY*(   3) C  55                    2.01    2.39    0.063
 131. LP (   2) O  11                /521. BD*(   1) C  21 - H  22            7.99    0.90    0.077
 131. LP (   2) O  11                /523. BD*(   1) C  21 - C  53           10.49    0.82    0.084
 131. LP (   2) O  11                /555. BD*(   1) C  55 - H  57            9.04    0.90    0.082
 131. LP (   2) O  11                /556. BD*(   1) C  55 - H  58            6.93    0.89    0.071
 132. LP (   1) O  12                /269. RY*(   1) C  23                   18.01    1.37    0.140
 132. LP (   1) O  12                /491. BD*(   1) O   3 - H   4            2.46    1.25    0.050
 132. LP (   1) O  12                /524. BD*(   1) C  23 - C  33            4.29    1.19    0.065
 133. LP (   2) O  12                /270. RY*(   2) C  23                    3.27    1.60    0.067
 133. LP (   2) O  12                /272. RY*(   4) C  23                    0.66    1.61    0.030
 133. LP (   2) O  12                /273. RY*(   5) C  23                    0.57    1.53    0.027
 133. LP (   2) O  12                /274. RY*(   6) C  23                    2.42    2.06    0.065
 133. LP (   2) O  12                /491. BD*(   1) O   3 - H   4            7.27    0.86    0.073
 133. LP (   2) O  12                /493. BD*(   1) O   5 - C  23           36.91    0.85    0.160
 133. LP (   2) O  12                /494. BD*(   1) O   5 - C  31            0.88    0.64    0.021
 133. LP (   2) O  12                /524. BD*(   1) C  23 - C  33           17.74    0.80    0.108
 133. LP (   2) O  12                /537. BD*(   1) C  33 - C  44            0.53    0.81    0.019
 134. LP (   1) N  13                /249. RY*(   2) C  18                    1.38    1.34    0.040
 134. LP (   1) N  13                /250. RY*(   3) C  18                    0.68    1.27    0.028
 134. LP (   1) N  13                /293. RY*(   5) C  27                    0.67    2.38    0.037
 134. LP (   1) N  13                /321. RY*(   5) C  31                    1.80    2.48    0.063
 134. LP (   1) N  13                /490. BD*(   1) O   1 - C  27            4.53    0.70    0.052
 134. LP (   1) N  13                /494. BD*(   1) O   5 - C  31           35.19    0.59    0.131
 134. LP (   1) N  13                /498. BD*(   1) O   7 - C  28            1.54    0.68    0.030
 134. LP (   1) N  13                /499. BD*(   1) O   9 - C  34            0.77    0.69    0.021
 134. LP (   1) N  13                /515. BD*(   1) C  17 - C  31            1.38    0.76    0.030
 134. LP (   1) N  13                /518. BD*(   1) C  18 - H  19            1.63    0.86    0.035
 134. LP (   1) N  13                /519. BD*(   1) C  18 - H  20            2.75    0.85    0.045
 134. LP (   1) N  13                /520. BD*(   1) C  18 - C  71            9.19    0.81    0.080
 134. LP (   1) N  13                /529. BD*(   1) C  27 - C  28            8.62    0.74    0.074
 134. LP (   1) N  13                /530. BD*(   1) C  27 - C  34            3.12    0.74    0.044
 134. LP (   1) N  13                /535. BD*(   1) C  31 - H  32            2.90    0.86    0.047
 134. LP (   1) N  13                /567. BD*(   1) C  71 - H  73            0.58    0.85    0.021
 494. BD*(   1) O   5 - C  31        /156. RY*(   2) O   5                    1.06    1.32    0.135
 494. BD*(   1) O   5 - C  31        /317. RY*(   1) C  31                    0.81    0.75    0.087
 494. BD*(   1) O   5 - C  31        /321. RY*(   5) C  31                    0.52    1.89    0.113
 494. BD*(   1) O   5 - C  31        /493. BD*(   1) O   5 - C  23            4.32    0.21    0.084
 494. BD*(   1) O   5 - C  31        /514. BD*(   1) C  17 - C  29            1.32    0.18    0.049
 494. BD*(   1) O   5 - C  31        /516. BD*(   1) C  17 - C  44            0.66    0.17    0.034
 494. BD*(   1) O   5 - C  31        /524. BD*(   1) C  23 - C  33            0.86    0.17    0.034
 506. BD*(   2) O  12 - C  23        /211. RY*(   2) O  12                    1.28    1.09    0.104
 506. BD*(   2) O  12 - C  23        /269. RY*(   1) C  23                    0.61    0.48    0.046
 506. BD*(   2) O  12 - C  23        /271. RY*(   3) C  23                    1.22    1.74    0.127
 506. BD*(   2) O  12 - C  23        /276. RY*(   8) C  23                    0.83    1.73    0.106
 506. BD*(   2) O  12 - C  23        /494. BD*(   1) O   5 - C  31            1.08    0.14    0.027
 506. BD*(   2) O  12 - C  23        /505. BD*(   1) O  12 - C  23           13.00    0.47    0.197
 506. BD*(   2) O  12 - C  23        /536. BD*(   1) C  33 - C  39            1.29    0.32    0.053
 506. BD*(   2) O  12 - C  23        /537. BD*(   1) C  33 - C  44            0.75    0.32    0.040


 Natural Bond Orbitals (Summary):

                                                            Principal Delocalizations
           NBO                        Occupancy    Energy   (geminal,vicinal,remote)
 ====================================================================================
 Molecular unit  1  (C25H39NO9)
     1. BD (   1) O   1 - H   2          1.98532    -0.80588  508(v),289(v),531(r),530(v)
                                                    529(v)
     2. BD (   1) O   1 - C  27          1.99010    -0.96716  540(v),531(v),509(v),530(g)
                                                    289(g),298(v),529(g)
     3. BD (   1) O   3 - H   4          1.98886    -0.78951  551(v),398(v),403(v),399(v)
     4. BD (   1) O   3 - C  48          1.99585    -0.93106  537(v),538(g)
     5. BD (   1) O   5 - C  23          1.99335    -1.06014  317(v),538(v),327(v),270(g)
     6. BD (   1) O   5 - C  31          1.98372    -0.88996  505(v),270(v),514(v),506(v)
                                                    273(v),275(v)
     7. BD (   1) O   6 - C  51          1.98862    -0.93157  516(v),527(v),565(v),467(v)
                                                    239(v),517(g)
     8. BD (   1) O   6 - C  67          1.99189    -0.91555  517(v),409(v),239(r)
     9. BD (   1) O   7 - H   8          1.98841    -0.81029  512(v),298(v),303(v)
    10. BD (   1) O   7 - C  28          1.98754    -0.92966  508(v),513(v),534(v),531(g)
    11. BD (   1) O   9 - C  34          1.98889    -0.94478  442(v),508(v),557(v),516(v)
                                                    378(v)
    12. BD (   1) O   9 - C  59          1.99253    -0.91977  336(v),540(v)
    13. BD (   1) O  10 - C  46          1.98759    -0.90839  512(v),560(v),455(v),543(v)
                                                    368(v)
    14. BD (   1) O  10 - C  63          1.99266    -0.90382  513(v),388(v),389(v)
    15. BD (   1) O  11 - C  21          1.99068    -0.94310  430(v),554(v),543(v),534(v)
    16. BD (   1) O  11 - C  55          1.99192    -0.90212  522(v),259(v),262(v),503(g)
    17. BD (   1) O  12 - C  23          1.99418    -1.11305  494(v),269(g),524(g),327(v)
    18. BD (   2) O  12 - C  23          1.99122    -0.55897  536(v),537(v),494(v),506(g)
                                                    524(g)
    19. BD (   1) N  13 - C  18          1.97989    -0.79428  509(g),508(g),515(v),317(v)
                                                    567(v),530(v),490(v),289(v)
                                                    478(v),290(v)
    20. BD (   1) N  13 - C  27          1.97342    -0.81796  509(g),507(g),499(v),318(v)
                                                    498(v),489(v),529(g),248(v)
                                                    535(v),300(v),338(v),530(g)
    21. BD (   1) N  13 - C  31          1.97807    -0.85987  508(g),507(g),517(v),515(g)
                                                    248(v),490(v),289(v),240(v)
                                                    290(v),157(v),518(v),493(v)
    22. BD (   1) C  14 - H  15          1.96476    -0.54563  529(v),549(v),498(v),501(v)
                                                    512(g),513(g),390(v),299(v)
    23. BD (   1) C  14 - H  16          1.97812    -0.56425  531(v),547(v),512(g),513(g)
                                                    518(r),510(g),389(v)
    24. BD (   1) C  14 - C  28          1.96538    -0.68049  530(v),531(g),529(g),497(v)
                                                    501(v),289(v),553(v),388(v)
                                                    513(g),419(v),174(v),511(g)
                                                    510(g),290(v)
    25. BD (   1) C  14 - C  46          1.97451    -0.68242  502(v),498(v),512(g),547(g)
                                                    546(v),298(v),193(v),549(g)
                                                    511(g),510(g),369(v)
    26. BD (   1) C  17 - C  29          1.95646    -0.67741  494(v),528(v),516(g),515(g)
                                                    517(g),537(v),534(g),533(g)
                                                    410(v),532(g),318(v),379(v)
                                                    523(v),543(v),346(v),378(v)
                                                    347(v)
    27. BD (   1) C  17 - C  31          1.96081    -0.70969  507(v),548(v),516(g),514(g)
                                                    517(g),409(v),535(g),509(g)
                                                    307(v),552(v),532(v),155(v)
                                                    381(v),378(v),220(v)
    28. BD (   1) C  17 - C  44          1.95301    -0.67964  535(v),538(v),514(g),537(g)
                                                    533(v),495(v),517(g),308(v)
                                                    515(g),540(g),548(g),499(v)
                                                    328(v),319(v),494(v),329(v)
                                                    539(v),339(v)
    29. BD (   1) C  17 - C  51          1.95739    -0.67929  534(v),514(g),496(v),509(v)
                                                    516(g),515(g),540(v),528(g)
                                                    526(v),307(v),278(v),308(v)
                                                    165(v),317(v),552(g),319(v)
                                                    164(v),379(v),378(v)
    30. BD (   1) C  18 - H  19          1.98071    -0.57507  509(v),568(v),477(v),511(r)
    31. BD (   1) C  18 - H  20          1.98078    -0.57177  508(v),566(v),477(v)
    32. BD (   1) C  18 - C  71          1.99046    -0.68364  219(v),518(g),508(v),507(g)
                                                    519(g),567(g),568(g),566(g)
    33. BD (   1) C  21 - H  22          1.97792    -0.57431  547(v),531(v),522(g),369(v)
                                                    201(v)
    34. BD (   1) C  21 - C  42          1.96612    -0.66919  553(v),504(v),541(v),523(g)
                                                    549(v),547(g),543(g),546(g)
                                                    348(v),202(v),521(g),420(v)
                                                    421(v),390(v),503(g)
    35. BD (   1) C  21 - C  53          1.96625    -0.66407  514(v),546(v),529(v),534(g)
                                                    531(g),522(g),553(g),299(v)
                                                    309(v),368(v),370(v),201(v)
                                                    521(g),533(v),300(v)
    36. BD (   1) C  23 - C  33          1.96941    -0.73030  545(v),548(v),210(v),537(g)
                                                    551(v),505(g),536(g),155(v)
                                                    538(g),399(v),378(v),358(v)
    37. BD (   1) C  24 - H  25          1.97515    -0.56911  545(v),552(v),495(v),357(v)
                                                    506(r),527(g)
    38. BD (   1) C  24 - H  26          1.97458    -0.56815  517(v),536(v),528(g),527(g)
                                                    359(v)
    39. BD (   1) C  24 - C  39          1.97617    -0.68951  495(v),538(v),536(g),528(g)
                                                    526(g),412(v),544(g),545(g)
                                                    525(g),409(v),328(v),327(v)
    40. BD (   1) C  24 - C  51          1.97898    -0.69826  517(g),544(v),514(v),527(g)
                                                    357(v),164(v),526(g),552(g)
                                                    525(g),496(v),358(v),239(v)
    41. BD (   1) C  27 - C  28          1.96424    -0.69347  531(g),512(g),336(v),523(v)
                                                    219(v),228(v),530(g),508(g)
                                                    539(v),420(v),173(v),510(v)
                                                    509(v),507(v),135(v)
    42. BD (   1) C  27 - C  34          1.97087    -0.70353  507(v),512(v),299(v),540(g)
                                                    529(g),135(v),537(v),380(v)
                                                    539(g),500(v),508(g),220(v)
                                                    183(v)
    43. BD (   1) C  28 - C  53          1.96371    -0.68745  490(v),512(g),534(g),523(g)
                                                    529(g),511(v),291(v),259(v)
                                                    521(v),307(v),553(g),532(v)
                                                    230(v),173(v),308(v)
    44. BD (   1) C  29 - H  30          1.96471    -0.55301  531(v),515(v),541(v),534(g)
                                                    514(g),542(v),346(v),533(g)
    45. BD (   1) C  29 - C  36          1.97348    -0.65502  516(v),514(g),553(v),546(v)
                                                    534(g),369(v),543(g),532(g)
                                                    541(g),503(r),239(v),421(v)
                                                    542(g),240(v)
    46. BD (   1) C  29 - C  53          1.96143    -0.66451  503(v),498(v),514(g),531(g)
                                                    523(g),517(v),533(g),542(v)
                                                    553(g),241(v),532(g),262(v)
                                                    299(v),347(v),541(v),298(v)
    47. BD (   1) C  31 - H  32          1.97231    -0.60212  508(v),493(v),516(v),515(g)
                                                    509(g),241(v),156(v)
    48. BD (   1) C  33 - C  39          1.94760    -0.67799  506(v),537(g),540(v),526(v)
                                                    538(g),550(v),505(v),524(g)
                                                    527(g),278(v),380(v),399(v)
                                                    398(v),269(v),544(g),493(v)
                                                    545(g),273(v)
    49. BD (   1) C  33 - C  44          1.95323    -0.68558  514(v),506(v),505(v),536(g)
                                                    516(g),492(v),538(g),540(g)
                                                    544(v),530(v),240(v),357(v)
                                                    336(v),548(g),524(g),398(v)
    50. BD (   1) C  33 - C  48          1.96505    -0.69052  493(v),537(g),527(v),536(g)
                                                    516(v),524(g),269(v),358(v)
                                                    380(v),506(v),145(v),551(g)
                                                    550(g)
    51. BD (   1) C  34 - H  35          1.97143    -0.59380  529(v),490(v),548(v),379(v)
                                                    506(r),516(v),540(g),530(g)
                                                    289(v),536(r)
    52. BD (   1) C  34 - C  44          1.96602    -0.69209  517(v),536(v),500(v),516(g)
                                                    537(g),490(v),530(g),290(v)
                                                    548(g),183(v),539(g),328(v)
                                                    329(v),327(v),239(v)
    53. BD (   1) C  36 - H  37          1.98313    -0.56759  522(v),532(v),543(g),533(g)
                                                    309(v),534(v)
    54. BD (   1) C  36 - H  38          1.98127    -0.56072  547(v),534(v),514(v),307(v)
                                                    532(v),533(g),543(g),546(v)
                                                    368(v)
    55. BD (   1) C  36 - C  42          1.96771    -0.65857  503(v),501(v),514(v),388(v)
                                                    533(g),547(g),522(g),546(g)
                                                    542(g),541(g),259(v),308(v)
    56. BD (   1) C  39 - H  40          1.97790    -0.56861  537(v),528(v),536(g),527(g)
                                                    280(v)
    57. BD (   1) C  39 - H  41          1.97512    -0.56818  524(v),525(v),506(r),536(g)
                                                    329(v),527(g)
    58. BD (   1) C  42 - H  43          1.97080    -0.56170  523(v),513(v),533(v),501(v)
                                                    543(g),547(g),522(g),542(v)
    59. BD (   1) C  42 - C  46          1.97132    -0.66856  346(v),521(v),511(v),513(g)
                                                    543(g),542(v),522(g),229(v)
                                                    192(v),546(g),549(g),261(v)
                                                    502(v)
    60. BD (   1) C  44 - H  45          1.96898    -0.57696  524(v),515(v),499(v),539(v)
                                                    537(g),516(g),530(v),540(g)
    61. BD (   1) C  46 - H  47          1.97983    -0.57143  522(v),510(v),228(v),513(g)
                                                    369(v)
    62. BD (   1) C  48 - H  49          1.98577    -0.58965  536(v),145(v)
    63. BD (   1) C  48 - H  50          1.98113    -0.58125  524(v),491(v),146(v),538(g)
    64. BD (   1) C  51 - H  52          1.97495    -0.58034  515(v),525(v),517(g),278(v)
                                                    240(v),279(v)
    65. BD (   1) C  53 - H  54          1.96834    -0.56954  512(v),533(v),498(v),522(v)
                                                    534(g),531(g),523(g),300(v)
                                                    307(v)
    66. BD (   1) C  55 - H  56          1.99163    -0.58771  503(v),202(v)
    67. BD (   1) C  55 - H  57          1.99647    -0.58988  503(v)
    68. BD (   1) C  55 - H  58          1.99644    -0.59060  503(v),522(r)
    69. BD (   1) C  59 - H  60          1.99063    -0.60155  499(v)
    70. BD (   1) C  59 - H  61          1.99706    -0.60725  499(v)
    71. BD (   1) C  59 - H  62          1.99482    -0.60583  550(r),499(v)
    72. BD (   1) C  63 - H  64          1.99121    -0.58730  501(v),193(v)
    73. BD (   1) C  63 - H  65          1.99665    -0.59025  501(v),192(v)
    74. BD (   1) C  63 - H  66          1.99654    -0.58846  501(v)
    75. BD (   1) C  67 - H  68          1.99644    -0.59718  495(v)
    76. BD (   1) C  67 - H  69          1.99652    -0.59820  495(v)
    77. BD (   1) C  67 - H  70          1.99090    -0.59479  495(v)
    78. BD (   1) C  71 - H  72          1.98800    -0.55894  519(v),248(v)
    79. BD (   1) C  71 - H  73          1.98431    -0.56044  507(v)
    80. BD (   1) C  71 - H  74          1.98840    -0.56111  518(v),248(v)
    81. CR (   1) O   1                  1.99973   -19.05310  289(v),290(v)
    82. CR (   1) O   3                  1.99978   -19.05606  398(v)
    83. CR (   1) O   5                  1.99960   -19.09538  270(v),317(v),318(v),524(v)
    84. CR (   1) O   6                  1.99968   -19.06586  410(v),465(v),409(v),467(v)
    85. CR (   1) O   7                  1.99976   -19.05074  298(v),182(v)
    86. CR (   1) O   9                  1.99969   -19.08957  337(v),441(v),336(v),442(v)
    87. CR (   1) O  10                  1.99968   -19.05370  388(v),453(v),389(v),455(v)
    88. CR (   1) O  11                  1.99967   -19.05624  259(v),429(v),430(v),260(v)
    89. CR (   1) O  12                  1.99969   -19.00058  269(v),524(v)
    90. CR (   1) N  13                  1.99905   -14.28591  290(v),318(v),249(v),319(v)
                                                    320(v),289(v),250(v)
    91. CR (   1) C  14                  1.99905   -10.14683  299(v),390(v),237(v),238(v)
    92. CR (   1) C  17                  1.99883   -10.18936  380(v),412(v),310(v),309(v)
    93. CR (   1) C  18                  1.99921   -10.20312  479(v),508(v),509(v),257(v)
                                                    258(v)
    94. CR (   1) C  21                  1.99884   -10.22524  504(v),503(g),522(g),370(v)
                                                    268(v)
    95. CR (   1) C  23                  1.99907   -10.32154  494(v),328(v),524(g)
    96. CR (   1) C  24                  1.99910   -10.16440  411(v),287(v),288(v),360(v)
                                                    358(v)
    97. CR (   1) C  27                  1.99871   -10.26966  509(v),507(v),300(v),529(g)
                                                    301(v),490(g),339(v),338(v)
                                                    530(g)
    98. CR (   1) C  28                  1.99869   -10.23115  421(v),229(v),292(v),498(g)
                                                    291(v),531(g)
    99. CR (   1) C  29                  1.99907   -10.17620  348(v),420(v),316(v),240(v)
   100. CR (   1) C  31                  1.99886   -10.27080  494(g),508(v),507(v),493(v)
                                                    515(g),241(v),326(v)
   101. CR (   1) C  33                  1.99883   -10.19359  270(v),379(v),359(v),400(v)
                                                    505(v)
   102. CR (   1) C  34                  1.99882   -10.23997  291(v),500(v),499(g),290(v)
                                                    345(v),379(v)
   103. CR (   1) C  36                  1.99916   -10.15982  308(v),355(v),356(v),369(v)
                                                    368(v)
   104. CR (   1) C  39                  1.99913   -10.17178  329(v),279(v),366(v),367(v)
   105. CR (   1) C  42                  1.99893   -10.16017  391(v),347(v),262(v),377(v)
   106. CR (   1) C  44                  1.99899   -10.18210  239(v),338(v),387(v),327(v)
   107. CR (   1) C  46                  1.99891   -10.22128  502(v),370(v),501(g),230(v)
                                                    397(v)
   108. CR (   1) C  48                  1.99910   -10.23022  492(g),407(v),327(v),408(v)
                                                    538(g)
   109. CR (   1) C  51                  1.99891   -10.23300  496(v),495(g),280(v),517(g)
                                                    241(v),418(v),240(v)
   110. CR (   1) C  53                  1.99892   -10.16380  300(v),261(v),308(v),428(v)
                                                    299(v),514(v)
   111. CR (   1) C  55                  1.99931   -10.22976  503(v),439(v),438(v),440(v)
                                                    504(g)
   112. CR (   1) C  59                  1.99929   -10.24475  499(v),451(v),452(v),450(v)
                                                    500(g)
   113. CR (   1) C  63                  1.99932   -10.23025  501(v),462(v),463(v),464(v)
                                                    502(g)
   114. CR (   1) C  67                  1.99932   -10.23902  495(v),476(v),475(v),474(v)
                                                    496(g)
   115. CR (   1) C  71                  1.99928   -10.15525  251(v),488(v),486(v),250(v)
                                                    487(v)
   116. LP (   1) O   1                  1.97077    -0.64471  529(v),289(v),508(v),290(v)
                                                    566(r)
   117. LP (   2) O   1                  1.94129    -0.40037  530(v),508(v),540(r),293(v)
                                                    519(r),529(v)
   118. LP (   1) O   3                  1.97911    -0.64434  551(v),398(v),538(v),550(v)
                                                    401(v)
   119. LP (   2) O   3                  1.95414    -0.37564  550(v),538(v),402(v),537(r)
                                                    544(r)
   120. LP (   1) O   5                  1.95182    -0.58363  524(v),515(v),270(v),505(v)
                                                    506(v),317(v),535(v),318(v)
                                                    568(r)
   121. LP (   2) O   5                  1.77480    -0.39914  506(v),509(v),505(v),271(v)
                                                    535(v),276(v),515(v)
   122. LP (   1) O   6                  1.95849    -0.60455  552(v),565(v),465(v),410(v)
                                                    563(v),564(v),517(v),411(v)
                                                    409(v)
   123. LP (   2) O   6                  1.92447    -0.38126  528(v),564(v),563(v),552(v)
                                                    466(v),517(v),413(v),527(r)
                                                    467(v),543(r)
   124. LP (   1) O   7                  1.97633    -0.64623  298(v),529(v),512(v),531(v)
                                                    489(r),513(r)
   125. LP (   2) O   7                  1.93700    -0.39606  531(v),489(r),529(v),508(r)
                                                    302(v),534(r),555(r)
   126. LP (   1) O   9                  1.95971    -0.60329  558(v),539(v),557(v),497(r)
                                                    337(v),540(v),441(v),530(v)
                                                    336(v)
   127. LP (   2) O   9                  1.91443    -0.42523  497(r),559(v),530(v),558(v)
                                                    539(v),540(v),340(v),443(v)
                                                    508(r),441(v),444(v)
   128. LP (   1) O  10                  1.96332    -0.59718  549(v),560(v),453(v),562(v)
                                                    561(v),389(v),388(v),513(v)
                                                    547(v),512(r)
   129. LP (   2) O  10                  1.92089    -0.36748  547(v),561(v),562(v),549(v)
                                                    454(v),392(v),513(v),455(v)
                                                    543(r)
   130. LP (   1) O  11                  1.95853    -0.59474  554(v),429(v),523(v),556(v)
                                                    259(v),521(v),522(v),260(v)
                                                    555(v),510(r)
   131. LP (   2) O  11                  1.91770    -0.37229  523(v),555(v),521(v),556(v)
                                                    431(v),263(v)
   132. LP (   1) O  12                  1.96886    -0.74514  269(v),524(v),491(r)
   133. LP (   2) O  12                  1.85843    -0.35560  493(v),524(v),491(r),270(v)
                                                    274(v),494(r),272(v),273(v)
                                                    537(r)
   134. LP (   1) N  13                  1.80805    -0.31056  494(v),520(v),529(v),490(v)
                                                    530(v),535(v),519(v),321(v)
                                                    518(v),498(r),249(v),515(v)
                                                    499(r),250(v),293(v),567(r)
   135. RY*(   1) O   1                  0.00271     1.29195   
   136. RY*(   2) O   1                  0.00108     1.48859   
   137. RY*(   3) O   1                  0.00050     1.82825   
   138. RY*(   4) O   1                  0.00018     1.25357   
   139. RY*(   5) O   1                  0.00005     2.85967   
   140. RY*(   6) O   1                  0.00002     2.92635   
   141. RY*(   7) O   1                  0.00002     2.98936   
   142. RY*(   8) O   1                  0.00002     2.94779   
   143. RY*(   9) O   1                  0.00001     2.93682   
   144. RY*(   1) H   2                  0.00369     0.58567   
   145. RY*(   1) O   3                  0.00186     1.28494   
   146. RY*(   2) O   3                  0.00097     1.54387   
   147. RY*(   3) O   3                  0.00020     1.62556   
   148. RY*(   4) O   3                  0.00006     1.40114   
   149. RY*(   5) O   3                  0.00002     3.04438   
   150. RY*(   6) O   3                  0.00001     2.61176   
   151. RY*(   7) O   3                  0.00000     2.73922   
   152. RY*(   8) O   3                  0.00000     2.78832   
   153. RY*(   9) O   3                  0.00000     3.01523   
   154. RY*(   1) H   4                  0.00276     0.54810   
   155. RY*(   1) O   5                  0.00334     1.55752   
   156. RY*(   2) O   5                  0.00224     1.60112   
   157. RY*(   3) O   5                  0.00167     1.39310   
   158. RY*(   4) O   5                  0.00053     2.26613   
   159. RY*(   5) O   5                  0.00016     2.93554   
   160. RY*(   6) O   5                  0.00006     2.78995   
   161. RY*(   7) O   5                  0.00003     2.92922   
   162. RY*(   8) O   5                  0.00002     2.85433   
   163. RY*(   9) O   5                  0.00001     2.79644   
   164. RY*(   1) O   6                  0.00321     1.42722   
   165. RY*(   2) O   6                  0.00248     1.44905   
   166. RY*(   3) O   6                  0.00036     2.17067   
   167. RY*(   4) O   6                  0.00021     2.25493   
   168. RY*(   5) O   6                  0.00018     2.56024   
   169. RY*(   6) O   6                  0.00007     2.44343   
   170. RY*(   7) O   6                  0.00005     2.94953   
   171. RY*(   8) O   6                  0.00001     2.86871   
   172. RY*(   9) O   6                  0.00002     2.79172   
   173. RY*(   1) O   7                  0.00259     1.31100   
   174. RY*(   2) O   7                  0.00168     1.49715   
   175. RY*(   3) O   7                  0.00066     1.75968   
   176. RY*(   4) O   7                  0.00013     1.37331   
   177. RY*(   5) O   7                  0.00005     2.95634   
   178. RY*(   6) O   7                  0.00001     2.90924   
   179. RY*(   7) O   7                  0.00001     2.83843   
   180. RY*(   8) O   7                  0.00002     3.00592   
   181. RY*(   9) O   7                  0.00001     2.82512   
   182. RY*(   1) H   8                  0.00360     0.67434   
   183. RY*(   1) O   9                  0.00320     1.34690   
   184. RY*(   2) O   9                  0.00201     1.51832   
   185. RY*(   3) O   9                  0.00040     1.75937   
   186. RY*(   4) O   9                  0.00029     2.45296   
   187. RY*(   5) O   9                  0.00021     2.81433   
   188. RY*(   6) O   9                  0.00009     2.39975   
   189. RY*(   7) O   9                  0.00005     2.83466   
   190. RY*(   8) O   9                  0.00002     2.83865   
   191. RY*(   9) O   9                  0.00001     2.78225   
   192. RY*(   1) O  10                  0.00307     1.31901   
   193. RY*(   2) O  10                  0.00252     1.42198   
   194. RY*(   3) O  10                  0.00031     2.28596   
   195. RY*(   4) O  10                  0.00022     1.98203   
   196. RY*(   5) O  10                  0.00018     2.75771   
   197. RY*(   6) O  10                  0.00008     2.48757   
   198. RY*(   7) O  10                  0.00002     2.97179   
   199. RY*(   8) O  10                  0.00001     2.81739   
   200. RY*(   9) O  10                  0.00001     2.74026   
   201. RY*(   1) O  11                  0.00291     1.36323   
   202. RY*(   2) O  11                  0.00246     1.39085   
   203. RY*(   3) O  11                  0.00032     2.31220   
   204. RY*(   4) O  11                  0.00021     2.44368   
   205. RY*(   5) O  11                  0.00015     2.29867   
   206. RY*(   6) O  11                  0.00008     2.62441   
   207. RY*(   7) O  11                  0.00005     2.70286   
   208. RY*(   8) O  11                  0.00001     2.85403   
   209. RY*(   9) O  11                  0.00001     2.85202   
   210. RY*(   1) O  12                  0.00226     1.33735   
   211. RY*(   2) O  12                  0.00074     1.22691   
   212. RY*(   3) O  12                  0.00044     1.83847   
   213. RY*(   4) O  12                  0.00012     1.15379   
   214. RY*(   5) O  12                  0.00004     3.06951   
   215. RY*(   6) O  12                  0.00001     3.06771   
   216. RY*(   7) O  12                  0.00001     2.79488   
   217. RY*(   8) O  12                  0.00001     3.03592   
   218. RY*(   9) O  12                  0.00001     2.94537   
   219. RY*(   1) N  13                  0.00669     1.22020   
   220. RY*(   2) N  13                  0.00247     1.62381   
   221. RY*(   3) N  13                  0.00076     1.67351   
   222. RY*(   4) N  13                  0.00058     1.53200   
   223. RY*(   5) N  13                  0.00050     2.78805   
   224. RY*(   6) N  13                  0.00028     2.38527   
   225. RY*(   7) N  13                  0.00021     2.49268   
   226. RY*(   8) N  13                  0.00016     2.45604   
   227. RY*(   9) N  13                  0.00005     2.65155   
   228. RY*(   1) C  14                  0.00739     1.14393   
   229. RY*(   2) C  14                  0.00447     0.81293   
   230. RY*(   3) C  14                  0.00394     0.82493   
   231. RY*(   4) C  14                  0.00187     1.14656   
   232. RY*(   5) C  14                  0.00032     2.09242   
   233. RY*(   6) C  14                  0.00017     2.32475   
   234. RY*(   7) C  14                  0.00009     2.24277   
   235. RY*(   8) C  14                  0.00007     2.31036   
   236. RY*(   9) C  14                  0.00004     2.05407   
   237. RY*(   1) H  15                  0.00437     0.51422   
   238. RY*(   1) H  16                  0.00329     0.54063   
   239. RY*(   1) C  17                  0.00552     1.11952   
   240. RY*(   2) C  17                  0.00476     1.18202   
   241. RY*(   3) C  17                  0.00360     1.16115   
   242. RY*(   4) C  17                  0.00137     1.24300   
   243. RY*(   5) C  17                  0.00056     2.17165   
   244. RY*(   6) C  17                  0.00042     2.14235   
   245. RY*(   7) C  17                  0.00039     2.24818   
   246. RY*(   8) C  17                  0.00024     2.33484   
   247. RY*(   9) C  17                  0.00017     2.37233   
   248. RY*(   1) C  18                  0.00633     1.03543   
   249. RY*(   2) C  18                  0.00287     1.03415   
   250. RY*(   3) C  18                  0.00220     0.95617   
   251. RY*(   4) C  18                  0.00169     1.28072   
   252. RY*(   5) C  18                  0.00042     2.07824   
   253. RY*(   6) C  18                  0.00036     2.25743   
   254. RY*(   7) C  18                  0.00024     1.63955   
   255. RY*(   8) C  18                  0.00007     2.09676   
   256. RY*(   9) C  18                  0.00002     2.06521   
   257. RY*(   1) H  19                  0.00270     0.55422   
   258. RY*(   1) H  20                  0.00216     0.50430   
   259. RY*(   1) C  21                  0.00748     1.01576   
   260. RY*(   2) C  21                  0.00488     1.20599   
   261. RY*(   3) C  21                  0.00355     1.14796   
   262. RY*(   4) C  21                  0.00253     1.30719   
   263. RY*(   5) C  21                  0.00129     2.06062   
   264. RY*(   6) C  21                  0.00072     2.00021   
   265. RY*(   7) C  21                  0.00032     2.01919   
   266. RY*(   8) C  21                  0.00021     2.17301   
   267. RY*(   9) C  21                  0.00008     2.14142   
   268. RY*(   1) H  22                  0.00304     0.48386   
   269. RY*(   1) C  23                  0.02230     0.62118   
   270. RY*(   2) C  23                  0.01251     1.24159   
   271. RY*(   3) C  23                  0.00568     1.87566   
   272. RY*(   4) C  23                  0.00387     1.25374   
   273. RY*(   5) C  23                  0.00357     1.17729   
   274. RY*(   6) C  23                  0.00330     1.70858   
   275. RY*(   7) C  23                  0.00139     2.31062   
   276. RY*(   8) C  23                  0.00017     1.86778   
   277. RY*(   9) C  23                  0.00005     2.24444   
   278. RY*(   1) C  24                  0.00553     1.14934   
   279. RY*(   2) C  24                  0.00291     0.76563   
   280. RY*(   3) C  24                  0.00146     0.90465   
   281. RY*(   4) C  24                  0.00106     1.26584   
   282. RY*(   5) C  24                  0.00031     2.02042   
   283. RY*(   6) C  24                  0.00012     2.31146   
   284. RY*(   7) C  24                  0.00010     1.93298   
   285. RY*(   8) C  24                  0.00005     2.06828   
   286. RY*(   9) C  24                  0.00002     2.10005   
   287. RY*(   1) H  25                  0.00312     0.48941   
   288. RY*(   1) H  26                  0.00172     0.47192   
   289. RY*(   1) C  27                  0.01106     0.95587   
   290. RY*(   2) C  27                  0.00818     1.00271   
   291. RY*(   3) C  27                  0.00465     1.07694   
   292. RY*(   4) C  27                  0.00261     1.37648   
   293. RY*(   5) C  27                  0.00191     2.06469   
   294. RY*(   6) C  27                  0.00144     2.30736   
   295. RY*(   7) C  27                  0.00114     2.08995   
   296. RY*(   8) C  27                  0.00049     2.30464   
   297. RY*(   9) C  27                  0.00031     2.39821   
   298. RY*(   1) C  28                  0.00980     1.00157   
   299. RY*(   2) C  28                  0.00652     1.12070   
   300. RY*(   3) C  28                  0.00519     1.08258   
   301. RY*(   4) C  28                  0.00249     1.35837   
   302. RY*(   5) C  28                  0.00126     2.18040   
   303. RY*(   6) C  28                  0.00112     2.13890   
   304. RY*(   7) C  28                  0.00065     2.37751   
   305. RY*(   8) C  28                  0.00049     2.21213   
   306. RY*(   9) C  28                  0.00030     2.27315   
   307. RY*(   1) C  29                  0.00863     1.15774   
   308. RY*(   2) C  29                  0.00541     1.02295   
   309. RY*(   3) C  29                  0.00290     1.21480   
   310. RY*(   4) C  29                  0.00235     1.22280   
   311. RY*(   5) C  29                  0.00044     2.13594   
   312. RY*(   6) C  29                  0.00038     2.05721   
   313. RY*(   7) C  29                  0.00017     2.32202   
   314. RY*(   8) C  29                  0.00014     2.22266   
   315. RY*(   9) C  29                  0.00008     2.27169   
   316. RY*(   1) H  30                  0.00301     0.52996   
   317. RY*(   1) C  31                  0.00817     1.03218   
   318. RY*(   2) C  31                  0.00637     0.94900   
   319. RY*(   3) C  31                  0.00520     1.03919   
   320. RY*(   4) C  31                  0.00365     1.08546   
   321. RY*(   5) C  31                  0.00268     2.16683   
   322. RY*(   6) C  31                  0.00086     2.33771   
   323. RY*(   7) C  31                  0.00047     2.09897   
   324. RY*(   8) C  31                  0.00026     2.23761   
   325. RY*(   9) C  31                  0.00016     2.18971   
   326. RY*(   1) H  32                  0.00299     0.48898   
   327. RY*(   1) C  33                  0.00521     1.12367   
   328. RY*(   2) C  33                  0.00407     1.08151   
   329. RY*(   3) C  33                  0.00317     1.11613   
   330. RY*(   4) C  33                  0.00120     1.12305   
   331. RY*(   5) C  33                  0.00054     2.15726   
   332. RY*(   6) C  33                  0.00048     2.17464   
   333. RY*(   7) C  33                  0.00040     2.27092   
   334. RY*(   8) C  33                  0.00025     2.26850   
   335. RY*(   9) C  33                  0.00021     2.20386   
   336. RY*(   1) C  34                  0.00866     1.13015   
   337. RY*(   2) C  34                  0.00567     1.00040   
   338. RY*(   3) C  34                  0.00469     1.02554   
   339. RY*(   4) C  34                  0.00270     1.19805   
   340. RY*(   5) C  34                  0.00144     2.19422   
   341. RY*(   6) C  34                  0.00078     2.06610   
   342. RY*(   7) C  34                  0.00042     2.30477   
   343. RY*(   8) C  34                  0.00026     2.23392   
   344. RY*(   9) C  34                  0.00014     2.28792   
   345. RY*(   1) H  35                  0.00471     0.59792   
   346. RY*(   1) C  36                  0.00634     1.14936   
   347. RY*(   2) C  36                  0.00423     0.83127   
   348. RY*(   3) C  36                  0.00220     0.89179   
   349. RY*(   4) C  36                  0.00082     1.21915   
   350. RY*(   5) C  36                  0.00036     2.01832   
   351. RY*(   6) C  36                  0.00020     2.00600   
   352. RY*(   7) C  36                  0.00012     2.29951   
   353. RY*(   8) C  36                  0.00004     2.17115   
   354. RY*(   9) C  36                  0.00004     2.18851   
   355. RY*(   1) H  37                  0.00222     0.56368   
   356. RY*(   1) H  38                  0.00254     0.51611   
   357. RY*(   1) C  39                  0.00678     1.09149   
   358. RY*(   2) C  39                  0.00538     0.91940   
   359. RY*(   3) C  39                  0.00130     0.99894   
   360. RY*(   4) C  39                  0.00114     1.16988   
   361. RY*(   5) C  39                  0.00025     1.98168   
   362. RY*(   6) C  39                  0.00017     1.96592   
   363. RY*(   7) C  39                  0.00008     2.21763   
   364. RY*(   8) C  39                  0.00004     2.15998   
   365. RY*(   9) C  39                  0.00001     2.10805   
   366. RY*(   1) H  40                  0.00397     0.46316   
   367. RY*(   1) H  41                  0.00218     0.47208   
   368. RY*(   1) C  42                  0.00572     1.08061   
   369. RY*(   2) C  42                  0.00410     0.97459   
   370. RY*(   3) C  42                  0.00211     0.93366   
   371. RY*(   4) C  42                  0.00155     1.17876   
   372. RY*(   5) C  42                  0.00053     2.09295   
   373. RY*(   6) C  42                  0.00037     2.13682   
   374. RY*(   7) C  42                  0.00019     2.22338   
   375. RY*(   8) C  42                  0.00015     2.31133   
   376. RY*(   9) C  42                  0.00005     2.18393   
   377. RY*(   1) H  43                  0.00247     0.48272   
   378. RY*(   1) C  44                  0.00836     1.19574   
   379. RY*(   2) C  44                  0.00506     1.04242   
   380. RY*(   3) C  44                  0.00493     0.93518   
   381. RY*(   4) C  44                  0.00252     1.19716   
   382. RY*(   5) C  44                  0.00041     2.13060   
   383. RY*(   6) C  44                  0.00031     2.15518   
   384. RY*(   7) C  44                  0.00013     2.26983   
   385. RY*(   8) C  44                  0.00011     2.25836   
   386. RY*(   9) C  44                  0.00008     2.30528   
   387. RY*(   1) H  45                  0.00302     0.49460   
   388. RY*(   1) C  46                  0.00756     0.99796   
   389. RY*(   2) C  46                  0.00507     1.11669   
   390. RY*(   3) C  46                  0.00331     1.11534   
   391. RY*(   4) C  46                  0.00261     1.23016   
   392. RY*(   5) C  46                  0.00133     1.98812   
   393. RY*(   6) C  46                  0.00065     1.97266   
   394. RY*(   7) C  46                  0.00040     2.10544   
   395. RY*(   8) C  46                  0.00034     2.26898   
   396. RY*(   9) C  46                  0.00010     2.19426   
   397. RY*(   1) H  47                  0.00345     0.64469   
   398. RY*(   1) C  48                  0.00755     0.82050   
   399. RY*(   2) C  48                  0.00580     0.98880   
   400. RY*(   3) C  48                  0.00268     1.16244   
   401. RY*(   4) C  48                  0.00164     1.13672   
   402. RY*(   5) C  48                  0.00132     1.66643   
   403. RY*(   6) C  48                  0.00105     1.99032   
   404. RY*(   7) C  48                  0.00014     2.17581   
   405. RY*(   8) C  48                  0.00005     2.09608   
   406. RY*(   9) C  48                  0.00001     2.08261   
   407. RY*(   1) H  49                  0.00192     0.59411   
   408. RY*(   1) H  50                  0.00177     0.44979   
   409. RY*(   1) C  51                  0.00747     1.07957   
   410. RY*(   2) C  51                  0.00648     1.01310   
   411. RY*(   3) C  51                  0.00320     1.27276   
   412. RY*(   4) C  51                  0.00247     1.09315   
   413. RY*(   5) C  51                  0.00159     2.18155   
   414. RY*(   6) C  51                  0.00067     1.99269   
   415. RY*(   7) C  51                  0.00030     2.22372   
   416. RY*(   8) C  51                  0.00026     2.14086   
   417. RY*(   9) C  51                  0.00014     2.16196   
   418. RY*(   1) H  52                  0.00324     0.52068   
   419. RY*(   1) C  53                  0.00583     1.22038   
   420. RY*(   2) C  53                  0.00485     1.02841   
   421. RY*(   3) C  53                  0.00213     0.99908   
   422. RY*(   4) C  53                  0.00170     1.20601   
   423. RY*(   5) C  53                  0.00043     2.09964   
   424. RY*(   6) C  53                  0.00033     2.28383   
   425. RY*(   7) C  53                  0.00025     2.13239   
   426. RY*(   8) C  53                  0.00013     2.35973   
   427. RY*(   9) C  53                  0.00007     2.22273   
   428. RY*(   1) H  54                  0.00251     0.52896   
   429. RY*(   1) C  55                  0.00338     1.02429   
   430. RY*(   2) C  55                  0.00203     0.75593   
   431. RY*(   3) C  55                  0.00179     2.01702   
   432. RY*(   4) C  55                  0.00081     1.07937   
   433. RY*(   5) C  55                  0.00033     1.37444   
   434. RY*(   6) C  55                  0.00004     1.23902   
   435. RY*(   7) C  55                  0.00001     1.87701   
   436. RY*(   8) C  55                  0.00001     1.98807   
   437. RY*(   9) C  55                  0.00000     2.02635   
   438. RY*(   1) H  56                  0.00070     0.40816   
   439. RY*(   1) H  57                  0.00348     0.51695   
   440. RY*(   1) H  58                  0.00220     0.45111   
   441. RY*(   1) C  59                  0.00291     0.96441   
   442. RY*(   2) C  59                  0.00176     0.81247   
   443. RY*(   3) C  59                  0.00156     1.99990   
   444. RY*(   4) C  59                  0.00092     1.00853   
   445. RY*(   5) C  59                  0.00023     1.43835   
   446. RY*(   6) C  59                  0.00009     1.06279   
   447. RY*(   7) C  59                  0.00000     1.99409   
   448. RY*(   8) C  59                  0.00001     2.06224   
   449. RY*(   9) C  59                  0.00000     2.00098   
   450. RY*(   1) H  60                  0.00068     0.40547   
   451. RY*(   1) H  61                  0.00282     0.47557   
   452. RY*(   1) H  62                  0.00192     0.49636   
   453. RY*(   1) C  63                  0.00314     1.10808   
   454. RY*(   2) C  63                  0.00192     1.69007   
   455. RY*(   3) C  63                  0.00174     1.06232   
   456. RY*(   4) C  63                  0.00069     0.97650   
   457. RY*(   5) C  63                  0.00021     1.38430   
   458. RY*(   6) C  63                  0.00005     1.24678   
   459. RY*(   7) C  63                  0.00000     1.84356   
   460. RY*(   8) C  63                  0.00000     1.95758   
   461. RY*(   9) C  63                  0.00000     2.04570   
   462. RY*(   1) H  64                  0.00073     0.40607   
   463. RY*(   1) H  65                  0.00221     0.47477   
   464. RY*(   1) H  66                  0.00222     0.45363   
   465. RY*(   1) C  67                  0.00304     1.06758   
   466. RY*(   2) C  67                  0.00191     1.66728   
   467. RY*(   3) C  67                  0.00168     1.16494   
   468. RY*(   4) C  67                  0.00073     0.88305   
   469. RY*(   5) C  67                  0.00025     1.46214   
   470. RY*(   6) C  67                  0.00005     1.28332   
   471. RY*(   7) C  67                  0.00000     2.04615   
   472. RY*(   8) C  67                  0.00000     1.79186   
   473. RY*(   9) C  67                  0.00001     1.99493   
   474. RY*(   1) H  68                  0.00199     0.46901   
   475. RY*(   1) H  69                  0.00194     0.46256   
   476. RY*(   1) H  70                  0.00069     0.40663   
   477. RY*(   1) C  71                  0.00204     0.95152   
   478. RY*(   2) C  71                  0.00195     0.83115   
   479. RY*(   3) C  71                  0.00072     0.68056   
   480. RY*(   4) C  71                  0.00015     1.58541   
   481. RY*(   5) C  71                  0.00011     1.35900   
   482. RY*(   6) C  71                  0.00004     1.88817   
   483. RY*(   7) C  71                  0.00002     2.22595   
   484. RY*(   8) C  71                  0.00001     2.04568   
   485. RY*(   9) C  71                  0.00000     2.04802   
   486. RY*(   1) H  72                  0.00200     0.49298   
   487. RY*(   1) H  73                  0.00128     0.44526   
   488. RY*(   1) H  74                  0.00241     0.49980   
   489. BD*(   1) O   1 - H   2          0.02672     0.48099   
   490. BD*(   1) O   1 - C  27          0.03606     0.39133   
   491. BD*(   1) O   3 - H   4          0.02622     0.50450   
   492. BD*(   1) O   3 - C  48          0.00911     0.41469   
   493. BD*(   1) O   5 - C  23          0.08679     0.49257   
   494. BD*(   1) O   5 - C  31          0.11936     0.28003  493(g),156(g),514(v),317(g)
                                                    524(v),516(v),321(g)
   495. BD*(   1) O   6 - C  51          0.02835     0.40365   
   496. BD*(   1) O   6 - C  67          0.00581     0.41683   
   497. BD*(   1) O   7 - H   8          0.03098     0.49077   
   498. BD*(   1) O   7 - C  28          0.03681     0.37394   
   499. BD*(   1) O   9 - C  34          0.02931     0.37580   
   500. BD*(   1) O   9 - C  59          0.00692     0.38682   
   501. BD*(   1) O  10 - C  46          0.03135     0.41225   
   502. BD*(   1) O  10 - C  63          0.00613     0.42820   
   503. BD*(   1) O  11 - C  21          0.02895     0.42851   
   504. BD*(   1) O  11 - C  55          0.00698     0.42139   
   505. BD*(   1) O  12 - C  23          0.05094     0.61371   
   506. BD*(   2) O  12 - C  23          0.20258     0.13965  505(g),211(g),271(g),536(v)
                                                    276(g),494(v),537(v),269(g)
   507. BD*(   1) N  13 - C  18          0.03057     0.44935   
   508. BD*(   1) N  13 - C  27          0.05993     0.44306   
   509. BD*(   1) N  13 - C  31          0.03699     0.51006   
   510. BD*(   1) C  14 - H  15          0.01466     0.54918   
   511. BD*(   1) C  14 - H  16          0.01491     0.54716   
   512. BD*(   1) C  14 - C  28          0.03056     0.47886   
   513. BD*(   1) C  14 - C  46          0.02349     0.50058   
   514. BD*(   1) C  17 - C  29          0.03632     0.45994   
   515. BD*(   1) C  17 - C  31          0.04332     0.44985   
   516. BD*(   1) C  17 - C  44          0.03316     0.45058   
   517. BD*(   1) C  17 - C  51          0.04075     0.44098   
   518. BD*(   1) C  18 - H  19          0.01561     0.55245   
   519. BD*(   1) C  18 - H  20          0.01739     0.53468   
   520. BD*(   1) C  18 - C  71          0.01977     0.49449   
   521. BD*(   1) C  21 - H  22          0.03387     0.52666   
   522. BD*(   1) C  21 - C  42          0.03045     0.47493   
   523. BD*(   1) C  21 - C  53          0.04504     0.44978   
   524. BD*(   1) C  23 - C  33          0.07688     0.44937   
   525. BD*(   1) C  24 - H  25          0.01752     0.53213   
   526. BD*(   1) C  24 - H  26          0.01332     0.53568   
   527. BD*(   1) C  24 - C  39          0.01393     0.49854   
   528. BD*(   1) C  24 - C  51          0.03205     0.48813   
   529. BD*(   1) C  27 - C  28          0.07200     0.42879   
   530. BD*(   1) C  27 - C  34          0.05884     0.43083   
   531. BD*(   1) C  28 - C  53          0.04767     0.47065   
   532. BD*(   1) C  29 - H  30          0.01943     0.52606   
   533. BD*(   1) C  29 - C  36          0.02290     0.45676   
   534. BD*(   1) C  29 - C  53          0.02616     0.46503   
   535. BD*(   1) C  31 - H  32          0.02680     0.55184   
   536. BD*(   1) C  33 - C  39          0.03092     0.45726   
   537. BD*(   1) C  33 - C  44          0.03495     0.45488   
   538. BD*(   1) C  33 - C  48          0.04175     0.45305   
   539. BD*(   1) C  34 - H  35          0.02633     0.50524   
   540. BD*(   1) C  34 - C  44          0.03292     0.44245   
   541. BD*(   1) C  36 - H  37          0.01347     0.54815   
   542. BD*(   1) C  36 - H  38          0.01163     0.55069   
   543. BD*(   1) C  36 - C  42          0.01784     0.48636   
   544. BD*(   1) C  39 - H  40          0.01432     0.54746   
   545. BD*(   1) C  39 - H  41          0.01660     0.52282   
   546. BD*(   1) C  42 - H  43          0.01806     0.55598   
   547. BD*(   1) C  42 - C  46          0.04290     0.46944   
   548. BD*(   1) C  44 - H  45          0.02069     0.52752   
   549. BD*(   1) C  46 - H  47          0.03295     0.53494   
   550. BD*(   1) C  48 - H  49          0.02782     0.53411   
   551. BD*(   1) C  48 - H  50          0.01908     0.53192   
   552. BD*(   1) C  51 - H  52          0.03224     0.50762   
   553. BD*(   1) C  53 - H  54          0.01944     0.53949   
   554. BD*(   1) C  55 - H  56          0.00922     0.54395   
   555. BD*(   1) C  55 - H  57          0.02306     0.53221   
   556. BD*(   1) C  55 - H  58          0.02151     0.51517   
   557. BD*(   1) C  59 - H  60          0.00822     0.53352   
   558. BD*(   1) C  59 - H  61          0.01912     0.52298   
   559. BD*(   1) C  59 - H  62          0.01904     0.51789   
   560. BD*(   1) C  63 - H  64          0.00917     0.54503   
   561. BD*(   1) C  63 - H  65          0.02319     0.52023   
   562. BD*(   1) C  63 - H  66          0.02247     0.51761   
   563. BD*(   1) C  67 - H  68          0.02117     0.51073   
   564. BD*(   1) C  67 - H  69          0.02117     0.51856   
   565. BD*(   1) C  67 - H  70          0.00879     0.53816   
   566. BD*(   1) C  71 - H  72          0.00823     0.54929   
   567. BD*(   1) C  71 - H  73          0.00602     0.54028   
   568. BD*(   1) C  71 - H  74          0.00868     0.55285   
       -------------------------------
              Total Lewis  264.96820  ( 98.8687%)
        Valence non-Lewis    2.40665  (  0.8980%)
        Rydberg non-Lewis    0.62515  (  0.2333%)
       -------------------------------
            Total unit  1  268.00000  (100.0000%)
           Charge unit  1    0.00000
 Sorting of NBOs:                   83   86   84   88   82   87   81   85   89   90
 Sorting of NBOs:                   95  100   97  112  102  114  109   98  113  108
 Sorting of NBOs:                  111   94  107   93  101   92  106   99  104   96
 Sorting of NBOs:                  110  105  103  115   91   17    5    2   11   15
 Sorting of NBOs:                    7    4   10   12    8   13   14   16    6   21
 Sorting of NBOs:                   20    9    1   19    3  132   36   27   42   40
 Sorting of NBOs:                   41   52   50   39   43   49   32   25   24   28
 Sorting of NBOs:                   29   48   26   34   59   46   35   55   45  124
 Sorting of NBOs:                  116  118   70   71  122  126   47   69   76   75
 Sorting of NBOs:                  128   77  130   51   68   73   67   62   74   66
 Sorting of NBOs:                   72  120   63   64   60   30   33   31   61   65
 Sorting of NBOs:                   37   56   57   38   53   23   58   80   54   79
 Sorting of NBOs:                   18   78   44   22  127  117  121  125  123  119
 Sorting of NBOs:                  131  129  133  134  506  494  498  499  500  490
 Sorting of NBOs:                  495  450  462  476  438  501  492  496  504  502
 Sorting of NBOs:                  503  529  530  517  540  508  487  507  524  523
 Sorting of NBOs:                  408  515  516  440  538  464  537  533  536  514
 Sorting of NBOs:                  475  366  534  474  547  531  288  367  463  522
 Sorting of NBOs:                  451  512  489  377  268  543  528  326  287  497
 Sorting of NBOs:                  493  486  520  387  452  527  488  513  258  491
 Sorting of NBOs:                  539  552  509  563  237  556  356  439  562  559
 Sorting of NBOs:                  564  561  418  545  558  532  521  548  428  316
 Sorting of NBOs:                  551  525  555  557  550  519  549  526  565  553
 Sorting of NBOs:                  567  238  554  560  511  544  154  541  510  566
 Sorting of NBOs:                  542  535  518  568  257  546  355  144  407  345
 Sorting of NBOs:                  505  269  397  182  479  430  279  442  229  398
 Sorting of NBOs:                  230  478  347  468  348  280  358  370  380  318
 Sorting of NBOs:                  477  289  250  441  369  456  399  388  359  421
 Sorting of NBOs:                  337  298  290  444  410  259  308  429  338  420
 Sorting of NBOs:                  317  249  248  319  379  455  446  465  291  432
 Sorting of NBOs:                  409  368  328  300  320  357  412  453  390  329
 Sorting of NBOs:                  389  239  299  330  327  336  401  228  231  261
 Sorting of NBOs:                  278  346  213  307  241  400  467  360  273  371
 Sorting of NBOs:                  240  378  381  339  260  422  309  349  219  419
 Sorting of NBOs:                  310  211  391  434  270  242  458  138  272  281
 Sorting of NBOs:                  411  251  470  145  135  262  173  192  210  183
 Sorting of NBOs:                  301  481  201  176  433  292  457  202  157  148
 Sorting of NBOs:                  193  164  445  165  469  136  174  184  222  146
 Sorting of NBOs:                  155  480  156  220  147  254  402  466  221  454
 Sorting of NBOs:                  274  185  175  472  137  212  459  276  271  435
 Sorting of NBOs:                  482  284  460  362  393  361  195  436  392  403
 Sorting of NBOs:                  414  447  473  443  264  449  351  431  350  265
 Sorting of NBOs:                  282  437  484  461  471  485  236  312  263  448
 Sorting of NBOs:                  293  256  341  285  252  406  295  232  372  405
 Sorting of NBOs:                  255  323  423  286  394  365  382  425  311  373
 Sorting of NBOs:                  303  416  267  244  383  331  364  417  321  166
 Sorting of NBOs:                  353  243  266  332  404  302  413  376  354  325
 Sorting of NBOs:                  340  396  335  305  363  314  427  374  415  483
 Sorting of NBOs:                  343  324  234  277  245  167  253  385  158  334
 Sorting of NBOs:                  395  384  333  315  306  424  194  344  205  352
 Sorting of NBOs:                  296  342  386  294  235  275  375  283  203  313
 Sorting of NBOs:                  233  246  322  426  247  304  224  297  188  169
 Sorting of NBOs:                  204  186  226  197  225  168  150  206  227  207
 Sorting of NBOs:                  151  200  196  191  223  152  160  172  216  163
 Sorting of NBOs:                  187  199  181  189  179  190  209  208  162  139
 Sorting of NBOs:                  171  178  140  161  159  143  218  142  170  177
 Sorting of NBOs:                  198  141  180  153  217  149  215  214
 Reordering of NBOs for storage:    83   86   84   88   82   87   81   85   89   90
 Reordering of NBOs for storage:    95  100   97  112  102  114  109   98  113  108
 Reordering of NBOs for storage:   111   94  107   93  101   92  106   99  104   96
 Reordering of NBOs for storage:   110  105  103  115   91   17    5    2   11   15
 Reordering of NBOs for storage:     7    4   10   12    8   13   14   16    6   21
 Reordering of NBOs for storage:    20    9    1   19    3  132   36   27   42   40
 Reordering of NBOs for storage:    41   52   50   39   43   49   32   25   24   28
 Reordering of NBOs for storage:    29   48   26   34   59   46   35   55   45  124
 Reordering of NBOs for storage:   116  118   70   71  122  126   47   69   76   75
 Reordering of NBOs for storage:   128   77  130   51   68   73   67   62   74   66
 Reordering of NBOs for storage:    72  120   63   64   60   30   33   31   61   65
 Reordering of NBOs for storage:    37   56   57   38   53   23   58   80   54   79
 Reordering of NBOs for storage:    18   78   44   22  127  117  121  125  123  119
 Reordering of NBOs for storage:   131  129  133  134  506  494  498  499  500  490
 Reordering of NBOs for storage:   495  501  492  496  504  502  503  529  530  517
 Reordering of NBOs for storage:   540  508  507  524  523  515  516  538  537  533
 Reordering of NBOs for storage:   536  514  534  547  531  522  512  489  543  528
 Reordering of NBOs for storage:   497  493  520  527  513  491  539  552  509  563
 Reordering of NBOs for storage:   556  562  559  564  561  545  558  532  521  548
 Reordering of NBOs for storage:   551  525  555  557  550  519  549  526  565  553
 Reordering of NBOs for storage:   567  554  560  511  544  541  510  566  542  535
 Reordering of NBOs for storage:   518  568  546  505  450  462  476  438  487  408
 Reordering of NBOs for storage:   440  464  475  366  474  288  367  463  451  377
 Reordering of NBOs for storage:   268  326  287  486  387  452  488  258  237  356
 Reordering of NBOs for storage:   439  418  428  316  238  154  257  355  144  407
 Reordering of NBOs for storage:   345  269  397  182  479  430  279  442  229  398
 Reordering of NBOs for storage:   230  478  347  468  348  280  358  370  380  318
 Reordering of NBOs for storage:   477  289  250  441  369  456  399  388  359  421
 Reordering of NBOs for storage:   337  298  290  444  410  259  308  429  338  420
 Reordering of NBOs for storage:   317  249  248  319  379  455  446  465  291  432
 Reordering of NBOs for storage:   409  368  328  300  320  357  412  453  390  329
 Reordering of NBOs for storage:   389  239  299  330  327  336  401  228  231  261
 Reordering of NBOs for storage:   278  346  213  307  241  400  467  360  273  371
 Reordering of NBOs for storage:   240  378  381  339  260  422  309  349  219  419
 Reordering of NBOs for storage:   310  211  391  434  270  242  458  138  272  281
 Reordering of NBOs for storage:   411  251  470  145  135  262  173  192  210  183
 Reordering of NBOs for storage:   301  481  201  176  433  292  457  202  157  148
 Reordering of NBOs for storage:   193  164  445  165  469  136  174  184  222  146
 Reordering of NBOs for storage:   155  480  156  220  147  254  402  466  221  454
 Reordering of NBOs for storage:   274  185  175  472  137  212  459  276  271  435
 Reordering of NBOs for storage:   482  284  460  362  393  361  195  436  392  403
 Reordering of NBOs for storage:   414  447  473  443  264  449  351  431  350  265
 Reordering of NBOs for storage:   282  437  484  461  471  485  236  312  263  448
 Reordering of NBOs for storage:   293  256  341  285  252  406  295  232  372  405
 Reordering of NBOs for storage:   255  323  423  286  394  365  382  425  311  373
 Reordering of NBOs for storage:   303  416  267  244  383  331  364  417  321  166
 Reordering of NBOs for storage:   353  243  266  332  404  302  413  376  354  325
 Reordering of NBOs for storage:   340  396  335  305  363  314  427  374  415  483
 Reordering of NBOs for storage:   343  324  234  277  245  167  253  385  158  334
 Reordering of NBOs for storage:   395  384  333  315  306  424  194  344  205  352
 Reordering of NBOs for storage:   296  342  386  294  235  275  375  283  203  313
 Reordering of NBOs for storage:   233  246  322  426  247  304  224  297  188  169
 Reordering of NBOs for storage:   204  186  226  197  225  168  150  206  227  207
 Reordering of NBOs for storage:   151  200  196  191  223  152  160  172  216  163
 Reordering of NBOs for storage:   187  199  181  189  179  190  209  208  162  139
 Reordering of NBOs for storage:   171  178  140  161  159  143  218  142  170  177
 Reordering of NBOs for storage:   198  141  180  153  217  149  215  214
 Labels of output orbitals:  CR  CR  CR  CR  CR  CR  CR  CR  CR  CR  CR  CR  CR  CR  CR  CR  CR  CR  CR  CR  
 Labels of output orbitals:  CR  CR  CR  CR  CR  CR  CR  CR  CR  CR  CR  CR  CR  CR  CR  BD  BD  BD  BD  BD  
 Labels of output orbitals:  BD  BD  BD  BD  BD  BD  BD  BD  BD  BD  BD  BD  BD  BD  BD  LP  BD  BD  BD  BD  
 Labels of output orbitals:  BD  BD  BD  BD  BD  BD  BD  BD  BD  BD  BD  BD  BD  BD  BD  BD  BD  BD  BD  LP  
 Labels of output orbitals:  LP  LP  BD  BD  LP  LP  BD  BD  BD  BD  LP  BD  LP  BD  BD  BD  BD  BD  BD  BD  
 Labels of output orbitals:  BD  LP  BD  BD  BD  BD  BD  BD  BD  BD  BD  BD  BD  BD  BD  BD  BD  BD  BD  BD  
 Labels of output orbitals:  BD  BD  BD  BD  LP  LP  LP  LP  LP  LP  LP  LP  LP  LP  BD* BD* BD* BD* BD* BD* 
 Labels of output orbitals:  BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* 
 Labels of output orbitals:  BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* 
 Labels of output orbitals:  BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* 
 Labels of output orbitals:  BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* BD* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* RY* 
 Labels of output orbitals:  RY* RY* RY* RY* RY* RY* RY* RY* 
 GSVD:  LWork=      -19028 too small for GESVD, short by       91790 words or       91790 for optimal perf.
 GSVD:  LWork=     -191828 too small for GESVD, short by      948290 words or      948290 for optimal perf.
   1 Symmetry operations used in ECPInt.
 ECPInt:  NShTT=   41616 NPrTT=  166748 LenC2=   38214 LenP2D=  100309.
 LDataN:  DoStor=T MaxTD1= 6 Len=  172
 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0
 Calling FoFJK, ICntrl=    100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.
 Full mass-weighted force constant matrix:
 Low frequencies ---   -8.4243   -7.3191   -5.9677    0.0006    0.0006    0.0010
 Low frequencies ---   32.1904   42.0745   48.1471
 Diagonal vibrational polarizability:
      217.3939492      93.9164215      90.1525525
 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
 activities (A**4/AMU), depolarization ratios for plane and unpolarized
 incident light, reduced masses (AMU), force constants (mDyne/A),
 and normal coordinates:
                      1                      2                      3
                      A                      A                      A
 Frequencies --     32.0885                42.0217                48.1427
 Red. masses --      1.8899                 2.2320                 3.1740
 Frc consts  --      0.0011                 0.0023                 0.0043
 IR Inten    --      3.1957                 0.2675                 0.3025
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   8     0.00   0.02   0.02    -0.01  -0.01  -0.02    -0.01  -0.00   0.01
     2   1    -0.00   0.02   0.03    -0.01  -0.01  -0.02    -0.01  -0.01   0.01
     3   8    -0.02  -0.03  -0.06    -0.00  -0.00   0.06    -0.01   0.02  -0.01
     4   1    -0.01  -0.04  -0.06    -0.03  -0.01   0.06    -0.01   0.05  -0.02
     5   8     0.03  -0.02  -0.01    -0.03   0.01   0.01    -0.02   0.01  -0.02
     6   8     0.02   0.01   0.02    -0.02   0.01  -0.04    -0.01  -0.03   0.10
     7   8     0.02   0.01  -0.01     0.02  -0.00  -0.05    -0.01  -0.03   0.01
     8   1     0.02   0.03  -0.02     0.01   0.01  -0.06    -0.01  -0.03   0.01
     9   8     0.05  -0.01   0.04     0.05  -0.00  -0.00     0.02  -0.02   0.02
    10   8    -0.04  -0.05  -0.05     0.06   0.02   0.08     0.04   0.06   0.03
    11   8     0.01   0.01  -0.01    -0.01   0.00  -0.01    -0.00  -0.05  -0.02
    12   8     0.02  -0.02  -0.04    -0.04  -0.01   0.04     0.01   0.07  -0.03
    13   7     0.01   0.02   0.01    -0.02  -0.00  -0.02    -0.02  -0.00  -0.01
    14   6    -0.00  -0.01  -0.00     0.00  -0.02  -0.03    -0.01   0.00  -0.01
    15   1     0.01  -0.02  -0.01    -0.01   0.01  -0.05    -0.02   0.01  -0.01
    16   1    -0.00  -0.01  -0.00    -0.01  -0.05  -0.05    -0.02   0.01  -0.01
    17   6     0.01   0.01   0.01    -0.01   0.00  -0.01    -0.02  -0.01  -0.02
    18   6    -0.01   0.03   0.00    -0.02  -0.02  -0.02    -0.02   0.00  -0.01
    19   1    -0.01   0.03   0.00    -0.02  -0.02  -0.02    -0.01  -0.00  -0.00
    20   1    -0.01   0.03  -0.01    -0.02  -0.02  -0.01    -0.02   0.00  -0.01
    21   6     0.01   0.02   0.01    -0.01   0.00  -0.01    -0.00  -0.05  -0.04
    22   1     0.01   0.02   0.02    -0.02   0.01  -0.00    -0.00  -0.06  -0.05
    23   6     0.02  -0.02  -0.03    -0.02  -0.00   0.02    -0.01   0.03  -0.02
    24   6     0.01  -0.00  -0.01    -0.01   0.01   0.02    -0.02   0.00  -0.04
    25   1     0.02  -0.01  -0.01    -0.03   0.01   0.03     0.02   0.01  -0.05
    26   1     0.01   0.00  -0.00    -0.00   0.01   0.03    -0.03  -0.01  -0.06
    27   6     0.00   0.01   0.01    -0.01  -0.00  -0.02    -0.01  -0.01  -0.00
    28   6     0.01   0.01   0.00     0.00  -0.01  -0.03    -0.01  -0.02  -0.01
    29   6    -0.00   0.02   0.02    -0.00   0.00  -0.02    -0.01  -0.03  -0.04
    30   1    -0.01   0.04   0.03     0.01   0.00  -0.02     0.02  -0.06  -0.05
    31   6     0.02   0.00   0.01    -0.02   0.00  -0.01    -0.03  -0.00  -0.02
    32   1     0.04   0.01   0.01    -0.03   0.00  -0.01    -0.03  -0.00  -0.02
    33   6    -0.00  -0.00  -0.03    -0.00   0.01   0.02    -0.02   0.00  -0.02
    34   6     0.01   0.01   0.02     0.01   0.00  -0.00    -0.01  -0.01   0.01
    35   1     0.01   0.04   0.04    -0.00   0.02   0.01    -0.00   0.01   0.02
    36   6    -0.00  -0.00   0.05    -0.01   0.01  -0.03    -0.01   0.00  -0.09
    37   1    -0.01  -0.04   0.06     0.00   0.04  -0.04    -0.01   0.05  -0.10
    38   1     0.00   0.02   0.08    -0.03  -0.01  -0.05    -0.02  -0.03  -0.14
    39   6    -0.00  -0.00  -0.03     0.01   0.01   0.03    -0.04  -0.00  -0.05
    40   1    -0.00  -0.01  -0.04     0.00   0.01   0.06    -0.03   0.00  -0.08
    41   1    -0.02   0.01  -0.03     0.03   0.02   0.03    -0.07  -0.02  -0.05
    42   6    -0.00   0.00   0.02     0.00  -0.01   0.00    -0.00  -0.02  -0.06
    43   1     0.00   0.01   0.01    -0.01  -0.02   0.02    -0.02  -0.03  -0.07
    44   6    -0.01   0.01  -0.00     0.00   0.01   0.00    -0.01  -0.01  -0.01
    45   1    -0.03  -0.00   0.00     0.01   0.00  -0.00    -0.02  -0.02  -0.01
    46   6    -0.03  -0.02  -0.00     0.05  -0.02   0.01     0.03   0.01  -0.03
    47   1    -0.07  -0.02   0.02     0.11  -0.04  -0.02     0.07   0.02  -0.06
    48   6    -0.02  -0.01  -0.06     0.00   0.01   0.02    -0.01   0.00  -0.00
    49   1    -0.04  -0.01  -0.08    -0.02   0.00  -0.01    -0.00   0.01   0.01
    50   1    -0.03   0.02  -0.06     0.03   0.03   0.01    -0.02  -0.02  -0.00
    51   6     0.01   0.01   0.01    -0.00   0.00  -0.01    -0.03   0.01   0.01
    52   1    -0.00   0.01   0.01     0.02  -0.02  -0.02    -0.07   0.07   0.02
    53   6     0.01   0.02   0.01    -0.00   0.00  -0.02    -0.00  -0.03  -0.02
    54   1     0.01   0.03   0.01    -0.01   0.01  -0.03     0.00  -0.05  -0.01
    55   6     0.02   0.03  -0.01    -0.02   0.02  -0.02     0.00  -0.09   0.00
    56   1     0.03   0.02  -0.02    -0.02   0.02  -0.02     0.00  -0.09   0.01
    57   1     0.02   0.03  -0.01    -0.01   0.02  -0.04    -0.00  -0.09   0.03
    58   1     0.03   0.04  -0.00    -0.03   0.03  -0.02     0.01  -0.11  -0.01
    59   6    -0.04  -0.02   0.10    -0.03  -0.01   0.04     0.00  -0.02   0.05
    60   1     0.40   0.06  -0.04     0.37   0.07  -0.10     0.13  -0.00   0.02
    61   1    -0.42  -0.14  -0.20    -0.36  -0.13  -0.23    -0.10  -0.05  -0.03
    62   1    -0.15   0.01   0.61    -0.12   0.01   0.49    -0.03   0.00   0.19
    63   6    -0.09  -0.07  -0.05     0.15   0.02   0.14     0.10   0.09   0.02
    64   1    -0.09  -0.09  -0.09     0.15   0.06   0.19     0.11   0.12   0.08
    65   1    -0.09  -0.06  -0.04     0.16   0.04   0.17     0.10   0.07  -0.00
    66   1    -0.12  -0.07  -0.03     0.21  -0.03   0.12     0.15   0.10  -0.01
    67   6     0.02   0.01   0.03    -0.06  -0.02  -0.09     0.13   0.07   0.27
    68   1     0.02   0.02   0.03    -0.09  -0.07  -0.07     0.29   0.23   0.16
    69   1     0.02   0.01   0.03    -0.07  -0.02  -0.15     0.17   0.09   0.50
    70   1     0.03   0.01   0.04    -0.04   0.00  -0.11     0.04  -0.01   0.28
    71   6    -0.01   0.04   0.02    -0.02  -0.02  -0.02    -0.01   0.01  -0.01
    72   1    -0.01   0.04   0.03    -0.01  -0.02  -0.03    -0.01   0.01  -0.00
    73   1    -0.02   0.05   0.02    -0.02  -0.04  -0.02    -0.01   0.01  -0.01
    74   1    -0.01   0.04   0.01    -0.02  -0.02  -0.01    -0.01   0.01  -0.02
                      4                      5                      6
                      A                      A                      A
 Frequencies --     67.0914                69.9399                75.2376
 Red. masses --      2.9217                 3.1683                 3.9515
 Frc consts  --      0.0077                 0.0091                 0.0132
 IR Inten    --      1.3483                 0.2173                 3.4584
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   8    -0.02   0.01   0.01     0.01  -0.01  -0.03    -0.04  -0.03  -0.01
     2   1     0.00  -0.00  -0.00    -0.00  -0.00  -0.02    -0.05  -0.01  -0.03
     3   8     0.00  -0.01   0.01     0.00  -0.02   0.13     0.00  -0.00   0.03
     4   1     0.02   0.03  -0.00    -0.03   0.02   0.13     0.03   0.12  -0.00
     5   8    -0.01  -0.00  -0.00    -0.02   0.08  -0.00    -0.00   0.01   0.01
     6   8     0.02  -0.01  -0.04    -0.01   0.00  -0.09     0.06  -0.02   0.08
     7   8     0.02  -0.01  -0.05    -0.01   0.01  -0.00    -0.02   0.01  -0.02
     8   1     0.05  -0.00  -0.01    -0.03   0.02  -0.03    -0.01  -0.00  -0.01
     9   8     0.01  -0.02   0.03    -0.01   0.02  -0.05     0.01  -0.04   0.03
    10   8    -0.01  -0.06   0.02    -0.02  -0.05  -0.01    -0.00   0.03  -0.02
    11   8    -0.01   0.04  -0.02    -0.03   0.00   0.05    -0.00   0.04  -0.02
    12   8     0.03   0.09  -0.02    -0.02   0.08   0.05     0.11   0.27  -0.04
    13   7    -0.02   0.01  -0.02     0.02  -0.01  -0.01     0.00  -0.03   0.02
    14   6    -0.02  -0.05  -0.04     0.01   0.00   0.03    -0.01   0.01  -0.01
    15   1    -0.01  -0.02  -0.08     0.01  -0.02   0.05    -0.01   0.02  -0.01
    16   1    -0.04  -0.09  -0.06     0.05   0.02   0.03    -0.02   0.01  -0.01
    17   6     0.01  -0.01  -0.01    -0.01   0.00  -0.02     0.00  -0.02   0.01
    18   6    -0.08   0.05  -0.04     0.09  -0.05   0.01     0.04  -0.06   0.02
    19   1    -0.08   0.05  -0.06     0.08  -0.04   0.03     0.02  -0.03   0.03
    20   1    -0.11   0.06  -0.08     0.11  -0.05   0.05     0.09  -0.06   0.06
    21   6    -0.01   0.03   0.01    -0.03   0.00   0.02     0.01   0.02  -0.00
    22   1    -0.00   0.06   0.04    -0.04   0.00   0.02     0.02   0.03   0.00
    23   6     0.01   0.03  -0.01    -0.02   0.05   0.03     0.03   0.10  -0.01
    24   6     0.02  -0.02  -0.06     0.00  -0.01  -0.05     0.01  -0.03  -0.08
    25   1     0.03  -0.00  -0.07     0.00   0.04  -0.06     0.08  -0.01  -0.10
    26   1     0.02  -0.04  -0.08     0.01  -0.03  -0.09    -0.02  -0.04  -0.12
    27   6    -0.01   0.00  -0.01     0.01  -0.00  -0.02    -0.02  -0.02   0.00
    28   6    -0.00  -0.01  -0.03    -0.00   0.01   0.00    -0.01   0.00  -0.01
    29   6    -0.01   0.01   0.01    -0.02   0.01  -0.00     0.01  -0.01   0.01
    30   1    -0.03   0.04   0.02    -0.03   0.02  -0.00     0.01  -0.01   0.01
    31   6     0.00   0.00  -0.01    -0.01   0.02  -0.02    -0.01  -0.02   0.01
    32   1     0.00   0.00  -0.02    -0.05   0.02  -0.03    -0.02  -0.03   0.01
    33   6     0.00  -0.01  -0.00    -0.00  -0.00   0.03    -0.00  -0.01   0.00
    34   6    -0.00  -0.01   0.01    -0.00  -0.00  -0.02    -0.00  -0.03   0.02
    35   1    -0.01   0.01   0.03    -0.01  -0.02  -0.03    -0.01  -0.01   0.04
    36   6    -0.00  -0.02   0.06    -0.01  -0.00   0.02     0.02   0.00   0.01
    37   1     0.00  -0.05   0.07    -0.00  -0.02   0.02     0.01  -0.00   0.01
    38   1    -0.00   0.00   0.10    -0.01   0.00   0.03     0.03   0.01   0.01
    39   6     0.00  -0.04  -0.04     0.01  -0.02   0.00    -0.02  -0.05  -0.09
    40   1     0.00  -0.04  -0.06     0.01  -0.02   0.02    -0.01  -0.05  -0.15
    41   1    -0.01  -0.06  -0.04     0.03  -0.06   0.00    -0.09  -0.09  -0.07
    42   6    -0.01  -0.01   0.05    -0.01   0.00   0.02     0.01   0.02  -0.00
    43   1    -0.00  -0.00   0.07    -0.01   0.01   0.03     0.02   0.03  -0.00
    44   6    -0.00  -0.02  -0.00     0.00   0.00   0.00    -0.00  -0.03   0.02
    45   1    -0.00  -0.03   0.00     0.03   0.00  -0.00    -0.01  -0.04   0.02
    46   6    -0.01  -0.05   0.02    -0.02  -0.01   0.02    -0.00   0.02  -0.01
    47   1    -0.00  -0.09   0.03    -0.05   0.01   0.03    -0.00   0.01  -0.00
    48   6     0.00  -0.03   0.04     0.01  -0.02   0.09     0.00  -0.04   0.08
    49   1     0.01  -0.01   0.09    -0.01  -0.01   0.10     0.03  -0.00   0.17
    50   1    -0.02  -0.08   0.05     0.04  -0.05   0.09    -0.03  -0.14   0.10
    51   6     0.01  -0.02  -0.03     0.00  -0.01  -0.05     0.00  -0.02   0.02
    52   1     0.00  -0.03  -0.03     0.01  -0.05  -0.05    -0.06   0.01   0.03
    53   6    -0.01   0.01  -0.01    -0.02   0.01   0.00    -0.00   0.00  -0.00
    54   1    -0.02   0.03  -0.02    -0.03   0.01  -0.01    -0.00   0.01  -0.00
    55   6    -0.02   0.11  -0.06    -0.07   0.01   0.04    -0.03   0.09  -0.06
    56   1    -0.01   0.11  -0.09    -0.07  -0.00   0.07    -0.02   0.09  -0.05
    57   1    -0.01   0.11  -0.11    -0.05   0.02   0.00    -0.01   0.10  -0.11
    58   1    -0.03   0.16  -0.03    -0.11   0.02   0.03    -0.05   0.13  -0.03
    59   6     0.05  -0.01   0.04    -0.06   0.00  -0.07     0.01  -0.03   0.05
    60   1    -0.17  -0.08   0.14     0.13   0.07  -0.15     0.06  -0.03   0.04
    61   1     0.23   0.08   0.20    -0.22  -0.08  -0.21    -0.04  -0.04   0.02
    62   1     0.10  -0.02  -0.21    -0.10  -0.00   0.15    -0.01  -0.02   0.11
    63   6     0.03  -0.13   0.15    -0.08  -0.06  -0.03    -0.01   0.04  -0.04
    64   1     0.02  -0.11   0.11    -0.08  -0.10  -0.05    -0.01   0.04  -0.04
    65   1     0.08  -0.05   0.27    -0.11  -0.06  -0.04    -0.01   0.03  -0.07
    66   1     0.02  -0.27   0.19    -0.11  -0.03  -0.02    -0.01   0.07  -0.05
    67   6     0.12   0.02  -0.00     0.18   0.05  -0.02    -0.15  -0.07   0.01
    68   1     0.22   0.07  -0.06     0.41   0.13  -0.15    -0.44  -0.15   0.17
    69   1     0.15   0.01   0.12     0.24   0.04   0.24    -0.21  -0.08  -0.32
    70   1     0.06   0.00  -0.03     0.05   0.02  -0.11     0.03  -0.03   0.13
    71   6    -0.13   0.09   0.03     0.12  -0.09  -0.05     0.05  -0.13  -0.02
    72   1    -0.11   0.08   0.08     0.11  -0.08  -0.10    -0.00  -0.13  -0.05
    73   1    -0.16   0.13   0.01     0.16  -0.13  -0.04     0.08  -0.14  -0.01
    74   1    -0.12   0.09   0.04     0.12  -0.09  -0.06     0.07  -0.16  -0.03
                      7                      8                      9
                      A                      A                      A
 Frequencies --     91.6511                98.5661               103.5371
 Red. masses --      3.0866                 2.3521                 2.9593
 Frc consts  --      0.0153                 0.0135                 0.0187
 IR Inten    --      2.9998                 9.4348                 0.6835
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   8    -0.04   0.01   0.01     0.04  -0.01   0.01     0.01   0.03   0.02
     2   1    -0.03   0.02  -0.01     0.04  -0.02   0.03     0.01   0.03   0.03
     3   8    -0.01   0.04  -0.06     0.03   0.02   0.02    -0.02  -0.06   0.09
     4   1     0.00  -0.01  -0.05     0.01   0.01   0.03    -0.06  -0.08   0.10
     5   8    -0.01   0.00  -0.01     0.01  -0.00  -0.00    -0.00   0.07  -0.03
     6   8    -0.06   0.00  -0.05    -0.02  -0.02   0.00     0.04  -0.01   0.08
     7   8     0.01   0.01  -0.01     0.00  -0.03   0.02    -0.00   0.00   0.02
     8   1     0.04  -0.01   0.04    -0.01  -0.03   0.00    -0.01  -0.00   0.01
     9   8     0.04  -0.06   0.10     0.00  -0.00  -0.02    -0.02   0.00  -0.00
    10   8    -0.00   0.01   0.01     0.03  -0.01   0.05    -0.02  -0.01  -0.06
    11   8     0.00   0.00  -0.04    -0.01  -0.03   0.04     0.02  -0.03  -0.03
    12   8    -0.04  -0.08  -0.00    -0.00  -0.02   0.01    -0.07  -0.09   0.04
    13   7    -0.02   0.01   0.02     0.01  -0.01  -0.01     0.01   0.03  -0.01
    14   6    -0.00   0.01  -0.01     0.01  -0.02   0.02     0.01   0.02   0.01
    15   1    -0.00   0.00  -0.01     0.01  -0.01   0.03     0.02  -0.01   0.03
    16   1     0.00   0.01  -0.01     0.02  -0.02   0.02     0.03   0.05   0.02
    17   6    -0.02   0.00   0.00     0.00  -0.02  -0.01    -0.00   0.01  -0.03
    18   6     0.08  -0.04   0.04    -0.02   0.02  -0.01     0.08   0.02   0.01
    19   1     0.05   0.02   0.08     0.01  -0.03  -0.02     0.13  -0.05   0.05
    20   1     0.17  -0.04   0.11    -0.09   0.01  -0.05     0.01   0.00   0.01
    21   6    -0.00   0.01  -0.01    -0.01  -0.03   0.02     0.00  -0.01  -0.02
    22   1     0.00   0.01  -0.00    -0.02  -0.03   0.02     0.00  -0.02  -0.02
    23   6    -0.02  -0.02  -0.01     0.00  -0.01   0.00    -0.03  -0.01   0.00
    24   6    -0.03   0.02   0.03    -0.01   0.00   0.00     0.01  -0.01  -0.05
    25   1    -0.05   0.00   0.03    -0.02   0.01   0.00     0.02   0.01  -0.05
    26   1    -0.02   0.02   0.04    -0.01   0.01   0.00     0.00  -0.02  -0.07
    27   6    -0.01   0.01   0.02     0.02  -0.02   0.00     0.01   0.02   0.00
    28   6    -0.00   0.01  -0.01     0.01  -0.03   0.01     0.00   0.01   0.00
    29   6    -0.01   0.01  -0.00     0.00  -0.03  -0.01    -0.00  -0.00  -0.03
    30   1    -0.01   0.01  -0.00    -0.00  -0.04  -0.01    -0.00  -0.01  -0.03
    31   6    -0.01   0.01   0.01     0.01  -0.01  -0.01    -0.01   0.03  -0.03
    32   1    -0.01   0.01   0.01     0.00  -0.01  -0.01    -0.02   0.04  -0.04
    33   6    -0.02   0.01  -0.01     0.01   0.00   0.00    -0.00  -0.01  -0.00
    34   6     0.01   0.00   0.05     0.01  -0.01  -0.01    -0.00   0.00  -0.01
    35   1     0.00   0.06   0.08     0.02  -0.02  -0.02    -0.00   0.00  -0.01
    36   6    -0.02   0.01  -0.01     0.01  -0.03  -0.01    -0.01   0.00  -0.04
    37   1    -0.02   0.02  -0.02     0.02  -0.01  -0.01    -0.01   0.01  -0.04
    38   1    -0.02   0.00  -0.02    -0.00  -0.03  -0.02    -0.01  -0.00  -0.04
    39   6    -0.02   0.02   0.01     0.00   0.01   0.01     0.00  -0.02  -0.02
    40   1    -0.02   0.02   0.02     0.00   0.02   0.02     0.00  -0.02  -0.02
    41   1    -0.02   0.04   0.01     0.01   0.01   0.01     0.00  -0.04  -0.02
    42   6    -0.01   0.00  -0.01     0.01  -0.03   0.02    -0.01  -0.00  -0.03
    43   1    -0.02  -0.01  -0.01     0.01  -0.03   0.01    -0.01  -0.01  -0.03
    44   6    -0.02  -0.00   0.01     0.01  -0.01  -0.01    -0.00  -0.00  -0.01
    45   1    -0.04  -0.02   0.01     0.02  -0.01  -0.01     0.00  -0.01  -0.01
    46   6    -0.00   0.00  -0.01     0.02  -0.02   0.03    -0.01   0.01  -0.02
    47   1     0.01   0.00  -0.01     0.04  -0.01   0.02    -0.04   0.03  -0.02
    48   6    -0.01   0.03  -0.04     0.03   0.01  -0.00    -0.01  -0.02   0.02
    49   1     0.00   0.02  -0.05     0.03   0.00  -0.02    -0.05  -0.02  -0.02
    50   1    -0.03   0.05  -0.04     0.05   0.03  -0.01     0.04  -0.00   0.01
    51   6    -0.02   0.00  -0.01    -0.01  -0.01  -0.00    -0.00   0.01  -0.01
    52   1     0.01  -0.03  -0.02    -0.01  -0.00  -0.00    -0.04   0.07   0.01
    53   6    -0.00   0.01  -0.01    -0.00  -0.03   0.01     0.00  -0.01  -0.01
    54   1     0.00   0.01  -0.00    -0.01  -0.04   0.01     0.01  -0.02  -0.00
    55   6    -0.01   0.10  -0.10    -0.15   0.16  -0.10     0.00   0.04  -0.08
    56   1     0.01   0.05  -0.09    -0.10   0.04   0.02     0.03  -0.01  -0.06
    57   1     0.04   0.14  -0.20    -0.01   0.27  -0.40     0.06   0.09  -0.17
    58   1    -0.10   0.18  -0.06    -0.43   0.33  -0.05    -0.09   0.11  -0.06
    59   6     0.10  -0.02   0.19     0.00  -0.01  -0.03    -0.04  -0.00   0.01
    60   1    -0.06  -0.13   0.31     0.06   0.02  -0.06    -0.12  -0.02   0.04
    61   1     0.26   0.10   0.35    -0.04  -0.04  -0.07     0.00   0.04   0.06
    62   1     0.15   0.01  -0.01    -0.01   0.00   0.03    -0.03  -0.03  -0.06
    63   6     0.00   0.01  -0.00    -0.01   0.07  -0.11    -0.00  -0.10   0.11
    64   1     0.01   0.01   0.01     0.03   0.02   0.02    -0.04  -0.06  -0.04
    65   1    -0.01   0.01  -0.02    -0.14  -0.04  -0.28     0.14   0.01   0.28
    66   1     0.02   0.03  -0.02     0.06   0.29  -0.19    -0.09  -0.32   0.20
    67   6     0.05   0.02  -0.03    -0.02  -0.01   0.03    -0.09  -0.01   0.10
    68   1     0.22   0.04  -0.13     0.01   0.01   0.01    -0.30   0.01   0.21
    69   1     0.08   0.04   0.15    -0.02   0.01   0.07    -0.12  -0.02  -0.11
    70   1    -0.07  -0.00  -0.11    -0.05  -0.03   0.03     0.06   0.00   0.22
    71   6     0.12  -0.15  -0.05    -0.02   0.10   0.03     0.16   0.11  -0.04
    72   1     0.04  -0.15  -0.11     0.05   0.11   0.05     0.26   0.15  -0.08
    73   1     0.18  -0.17  -0.03    -0.04   0.10   0.02     0.20   0.04  -0.03
    74   1     0.15  -0.20  -0.08    -0.05   0.16   0.04     0.10   0.20  -0.05
                     10                     11                     12
                      A                      A                      A
 Frequencies --    106.8625               121.0375               127.5821
 Red. masses --      3.9517                 2.1581                 2.1845
 Frc consts  --      0.0266                 0.0186                 0.0209
 IR Inten    --      0.2332                 0.4522                 4.4976
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   8     0.02  -0.01   0.04    -0.01   0.00  -0.01    -0.02  -0.03  -0.02
     2   1     0.01  -0.01   0.06     0.00  -0.00  -0.02    -0.03  -0.02  -0.01
     3   8    -0.04  -0.02  -0.08    -0.04  -0.06   0.05     0.01   0.04  -0.04
     4   1     0.01   0.00  -0.09    -0.06  -0.06   0.05     0.04   0.05  -0.05
     5   8     0.01  -0.00   0.03    -0.02   0.03  -0.01    -0.01  -0.06   0.02
     6   8    -0.04   0.01  -0.05     0.03   0.01   0.02    -0.04  -0.02  -0.02
     7   8    -0.03  -0.01   0.07     0.03   0.01  -0.05    -0.02  -0.00  -0.03
     8   1    -0.06  -0.00   0.03     0.05   0.02  -0.03    -0.01  -0.01  -0.01
     9   8    -0.07   0.05  -0.04     0.02  -0.00   0.00     0.01  -0.03   0.01
    10   8    -0.01   0.02   0.04     0.04  -0.06   0.12    -0.01   0.02  -0.03
    11   8     0.10  -0.08  -0.12     0.00   0.03  -0.04    -0.03   0.06  -0.01
    12   8     0.04   0.07  -0.03    -0.04  -0.02   0.01     0.04   0.06  -0.01
    13   7     0.01  -0.01   0.05    -0.01   0.00  -0.01    -0.02  -0.03   0.00
    14   6    -0.02  -0.00   0.04     0.00  -0.04  -0.02    -0.02   0.00  -0.02
    15   1    -0.01  -0.01   0.03    -0.00  -0.01  -0.05    -0.02   0.01  -0.02
    16   1    -0.04   0.01   0.05    -0.00  -0.08  -0.04    -0.03   0.00  -0.02
    17   6    -0.01   0.00   0.04    -0.01   0.02  -0.00    -0.00  -0.02   0.02
    18   6     0.02  -0.02   0.05     0.00  -0.01  -0.01     0.00  -0.07   0.00
    19   1     0.04  -0.05   0.05     0.04  -0.07  -0.01     0.15  -0.29   0.01
    20   1    -0.01  -0.03   0.05    -0.06  -0.03  -0.01    -0.23  -0.13  -0.00
    21   6     0.04  -0.04  -0.01    -0.01   0.03   0.02    -0.00   0.03  -0.01
    22   1     0.07  -0.02   0.02    -0.01   0.06   0.05     0.02   0.03  -0.00
    23   6     0.01   0.02   0.01    -0.03   0.00  -0.01     0.01  -0.01   0.01
    24   6    -0.02   0.00   0.01     0.01  -0.01  -0.04    -0.01  -0.01   0.07
    25   1    -0.01   0.00   0.01     0.02   0.01  -0.04    -0.03  -0.04   0.08
    26   1    -0.02  -0.00   0.01     0.00  -0.02  -0.06    -0.01   0.01   0.10
    27   6    -0.00  -0.01   0.05    -0.01   0.00  -0.02    -0.02  -0.02  -0.01
    28   6    -0.01  -0.01   0.06     0.00  -0.00  -0.02    -0.02  -0.01  -0.02
    29   6    -0.01  -0.01   0.04    -0.02   0.03   0.02     0.00  -0.01   0.01
    30   1    -0.00  -0.03   0.04    -0.04   0.05   0.02     0.01  -0.00   0.01
    31   6     0.00  -0.00   0.04    -0.01   0.01  -0.01    -0.01  -0.04   0.02
    32   1     0.00  -0.01   0.05    -0.03   0.01  -0.01    -0.00  -0.04   0.03
    33   6    -0.02   0.00   0.01    -0.02  -0.00  -0.01    -0.00  -0.01   0.01
    34   6    -0.03  -0.00   0.01    -0.01   0.01  -0.00    -0.00  -0.02   0.00
    35   1    -0.01  -0.04  -0.03    -0.01   0.02   0.00    -0.01  -0.02   0.01
    36   6    -0.03  -0.02   0.01    -0.02   0.00   0.05     0.01   0.00   0.01
    37   1    -0.06   0.00   0.01    -0.02  -0.02   0.05     0.01  -0.01   0.01
    38   1    -0.03  -0.02  -0.01    -0.04   0.01   0.07     0.03   0.01   0.01
    39   6    -0.03  -0.00   0.01    -0.01  -0.02  -0.03    -0.00   0.01   0.04
    40   1    -0.02  -0.00  -0.01    -0.01  -0.03  -0.03    -0.01   0.01   0.04
    41   1    -0.04  -0.00   0.01    -0.01  -0.04  -0.02    -0.00   0.04   0.04
    42   6    -0.03  -0.04  -0.01    -0.02  -0.02   0.05     0.01   0.02  -0.00
    43   1    -0.03  -0.06  -0.04    -0.02  -0.02   0.07     0.01   0.03   0.00
    44   6    -0.02   0.01   0.03    -0.02   0.01  -0.01    -0.00  -0.02   0.01
    45   1    -0.03   0.03   0.03    -0.02   0.01  -0.01    -0.00  -0.01   0.01
    46   6    -0.02  -0.00   0.01     0.02  -0.04   0.04    -0.01   0.01  -0.02
    47   1    -0.00   0.01  -0.01     0.06  -0.07   0.03    -0.01  -0.01  -0.01
    48   6    -0.05  -0.01  -0.00    -0.04  -0.03   0.01     0.01   0.01   0.00
    49   1    -0.03  -0.00   0.03    -0.07  -0.02   0.01     0.04   0.00   0.02
    50   1    -0.10  -0.03   0.01    -0.02  -0.02   0.01    -0.02  -0.01   0.01
    51   6    -0.02  -0.01   0.01    -0.00   0.01  -0.01    -0.00  -0.02   0.03
    52   1    -0.00  -0.05   0.00    -0.02   0.02  -0.00     0.03  -0.04   0.02
    53   6     0.02  -0.02   0.05    -0.01   0.03  -0.00    -0.01   0.00  -0.01
    54   1     0.05  -0.03   0.07    -0.01   0.05  -0.02    -0.01   0.01  -0.01
    55   6     0.22   0.06  -0.20     0.11  -0.02   0.00    -0.02  -0.00   0.03
    56   1     0.27  -0.01  -0.30     0.09   0.07  -0.13    -0.06   0.09  -0.02
    57   1     0.28   0.12  -0.25     0.03  -0.09   0.15    -0.11  -0.08   0.14
    58   1     0.20   0.17  -0.11     0.31  -0.06   0.02     0.11  -0.07   0.02
    59   6    -0.12   0.02  -0.12     0.02  -0.00   0.03     0.03  -0.02   0.01
    60   1    -0.09   0.09  -0.17    -0.07  -0.03   0.07     0.06  -0.02   0.01
    61   1    -0.18  -0.04  -0.18     0.08   0.05   0.09     0.02  -0.03   0.00
    62   1    -0.14  -0.03  -0.06     0.04  -0.01  -0.06     0.02   0.01   0.04
    63   6     0.03   0.04   0.05    -0.01   0.04  -0.07     0.01   0.02  -0.00
    64   1     0.02   0.08   0.06     0.08  -0.10   0.22    -0.01   0.06  -0.06
    65   1     0.06   0.04   0.05    -0.32  -0.12  -0.33     0.09   0.04   0.04
    66   1     0.05   0.02   0.04     0.18   0.39  -0.25    -0.03  -0.06   0.03
    67   6     0.05   0.01  -0.07     0.00   0.01   0.01     0.01  -0.02  -0.03
    68   1     0.19  -0.00  -0.14    -0.09   0.02   0.06     0.14  -0.04  -0.10
    69   1     0.07   0.02   0.08    -0.00  -0.02  -0.08     0.02   0.02   0.11
    70   1    -0.05   0.01  -0.16     0.08   0.03   0.06    -0.10  -0.04  -0.10
    71   6     0.04   0.01   0.04     0.05   0.06  -0.03     0.14   0.17  -0.01
    72   1     0.08   0.02   0.03     0.14   0.09  -0.06     0.45   0.28  -0.12
    73   1     0.05  -0.01   0.04     0.05  -0.01  -0.03     0.11  -0.07  -0.03
    74   1     0.02   0.04   0.05    -0.00   0.13  -0.01    -0.05   0.44   0.08
                     13                     14                     15
                      A                      A                      A
 Frequencies --    140.4447               150.5169               163.3373
 Red. masses --      2.6936                 2.5518                 2.6595
 Frc consts  --      0.0313                 0.0341                 0.0418
 IR Inten    --      0.5186                11.2180                 2.9667
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   8     0.01  -0.01   0.01     0.01  -0.02  -0.00     0.04  -0.03  -0.02
     2   1    -0.00  -0.00   0.02     0.02  -0.03  -0.01     0.05  -0.03  -0.02
     3   8     0.07   0.10   0.09     0.02   0.11  -0.13    -0.07  -0.15   0.12
     4   1    -0.01   0.08   0.11     0.14   0.08  -0.14    -0.17  -0.13   0.13
     5   8     0.02   0.02  -0.03    -0.02   0.07   0.01     0.01   0.00  -0.01
     6   8    -0.07  -0.07  -0.02     0.06   0.02   0.01    -0.02   0.02  -0.01
     7   8    -0.03  -0.01   0.05    -0.01  -0.01   0.02     0.01  -0.01   0.01
     8   1    -0.04  -0.03   0.04    -0.00  -0.02   0.04     0.03  -0.01   0.03
     9   8    -0.02  -0.04  -0.00     0.01  -0.00  -0.00     0.05   0.00  -0.00
    10   8    -0.02   0.02   0.01    -0.02   0.02  -0.01    -0.04   0.05  -0.03
    11   8    -0.03   0.10  -0.07    -0.01   0.01  -0.01     0.01  -0.01   0.02
    12   8    -0.02  -0.06   0.01    -0.08  -0.08   0.05     0.00   0.00  -0.04
    13   7     0.04  -0.01  -0.01     0.01  -0.02   0.01     0.01  -0.02   0.01
    14   6    -0.01   0.01   0.02    -0.02  -0.00   0.01    -0.02  -0.02   0.01
    15   1    -0.02   0.02   0.01    -0.02  -0.00  -0.00    -0.01  -0.02  -0.00
    16   1    -0.03  -0.00   0.02    -0.03  -0.01   0.01    -0.03  -0.02   0.01
    17   6     0.01  -0.04  -0.03    -0.01  -0.00   0.01    -0.01   0.01   0.01
    18   6     0.02   0.03  -0.01    -0.01  -0.02   0.01    -0.02  -0.03   0.00
    19   1    -0.02   0.09  -0.00     0.01  -0.05  -0.00     0.00  -0.07  -0.02
    20   1     0.08   0.05  -0.03    -0.04  -0.03   0.00    -0.06  -0.04   0.00
    21   6    -0.00   0.04   0.02    -0.01  -0.00   0.01     0.00  -0.00   0.02
    22   1     0.05   0.07   0.05     0.01   0.00   0.01    -0.00  -0.00   0.03
    23   6     0.01  -0.01  -0.02    -0.04  -0.00   0.03    -0.00   0.01  -0.03
    24   6    -0.03   0.01  -0.07     0.00  -0.03  -0.08    -0.01   0.01  -0.03
    25   1    -0.02   0.04  -0.08     0.04   0.02  -0.09     0.01   0.02  -0.04
    26   1    -0.06   0.00  -0.10    -0.00  -0.06  -0.13    -0.03   0.01  -0.05
    27   6     0.01  -0.01   0.00    -0.01  -0.01   0.01     0.01  -0.01  -0.00
    28   6    -0.01  -0.01   0.02    -0.01  -0.01   0.02    -0.01  -0.01   0.02
    29   6     0.00  -0.03   0.01    -0.01  -0.01   0.01    -0.01   0.01   0.03
    30   1    -0.02  -0.03   0.00    -0.02  -0.02   0.01    -0.03   0.02   0.03
    31   6     0.02  -0.01  -0.03    -0.02   0.01   0.01     0.00  -0.01   0.01
    32   1     0.02  -0.00  -0.05    -0.05   0.00   0.00    -0.00  -0.02   0.03
    33   6     0.02  -0.00  -0.02    -0.02  -0.01   0.03    -0.02   0.01  -0.03
    34   6     0.00  -0.03  -0.01    -0.01  -0.01   0.01     0.00   0.02  -0.01
    35   1     0.01  -0.04  -0.02    -0.02  -0.00   0.01     0.00   0.04   0.00
    36   6     0.03  -0.02   0.04    -0.01  -0.00   0.01    -0.01  -0.00   0.05
    37   1     0.04  -0.06   0.04    -0.01  -0.01   0.01    -0.02  -0.03   0.06
    38   1     0.05  -0.01   0.07    -0.00  -0.00   0.01    -0.00   0.01   0.07
    39   6    -0.02   0.01  -0.04    -0.02  -0.05  -0.03    -0.02   0.01  -0.04
    40   1    -0.02   0.03  -0.06    -0.01  -0.04  -0.05    -0.01   0.00  -0.04
    41   1    -0.03  -0.02  -0.04    -0.03  -0.10  -0.03    -0.03   0.01  -0.04
    42   6     0.01   0.02   0.03    -0.01  -0.00   0.01    -0.00  -0.01   0.02
    43   1     0.03   0.04   0.04    -0.01   0.00   0.00    -0.00  -0.01   0.02
    44   6     0.02  -0.04  -0.02    -0.01  -0.00   0.02    -0.02   0.02  -0.01
    45   1     0.02  -0.05  -0.02    -0.00  -0.00   0.02    -0.04   0.03  -0.01
    46   6    -0.01   0.01   0.03    -0.02   0.00   0.00    -0.02  -0.01   0.01
    47   1    -0.02   0.01   0.04    -0.02  -0.00   0.01    -0.03  -0.03   0.03
    48   6     0.09   0.04  -0.00    -0.00  -0.02   0.08    -0.06  -0.01  -0.05
    49   1     0.10   0.01  -0.05     0.14   0.03   0.27    -0.18  -0.02  -0.17
    50   1     0.17   0.06  -0.01    -0.13  -0.19   0.12     0.04   0.10  -0.08
    51   6    -0.03  -0.03  -0.05    -0.01  -0.01  -0.01    -0.02   0.01  -0.00
    52   1    -0.05  -0.03  -0.04    -0.05  -0.01  -0.01    -0.03  -0.00  -0.00
    53   6    -0.02  -0.02   0.02    -0.01  -0.01   0.02    -0.00   0.00   0.03
    54   1    -0.04  -0.02   0.01    -0.01  -0.01   0.02     0.01   0.01   0.03
    55   6     0.08   0.05  -0.02     0.01   0.01  -0.01     0.02   0.01   0.01
    56   1    -0.00   0.27  -0.25    -0.01   0.05  -0.06     0.05  -0.04   0.02
    57   1    -0.12  -0.13   0.21    -0.03  -0.02   0.02     0.07   0.05  -0.03
    58   1     0.45  -0.02   0.02     0.07   0.01   0.00    -0.04   0.04   0.01
    59   6    -0.00  -0.03  -0.01     0.16   0.03  -0.07     0.19   0.04  -0.04
    60   1     0.09  -0.02  -0.04     0.38   0.09  -0.15     0.29   0.05  -0.07
    61   1    -0.06  -0.08  -0.06     0.09  -0.13  -0.18     0.21  -0.05  -0.07
    62   1    -0.02  -0.00   0.08     0.12   0.16   0.09     0.18   0.15  -0.01
    63   6    -0.02   0.03   0.01     0.00   0.03  -0.00     0.03   0.09  -0.04
    64   1    -0.03   0.05  -0.04    -0.02   0.08  -0.06    -0.07   0.30  -0.33
    65   1     0.03   0.03   0.02     0.08   0.04   0.03     0.39   0.14   0.07
    66   1    -0.05  -0.00   0.03    -0.04  -0.03   0.03    -0.16  -0.12   0.11
    67   6    -0.08  -0.03   0.05     0.07   0.00  -0.02    -0.02   0.02  -0.01
    68   1     0.12  -0.02  -0.06    -0.18   0.04   0.11     0.08  -0.01  -0.06
    69   1    -0.09   0.10   0.27     0.09  -0.15  -0.27    -0.02   0.07   0.08
    70   1    -0.28  -0.14  -0.00     0.33   0.11   0.09    -0.11  -0.02  -0.06
    71   6    -0.02  -0.01   0.01    -0.00   0.01   0.02    -0.02  -0.00   0.02
    72   1    -0.12  -0.05   0.08     0.03   0.02   0.02     0.02   0.01   0.02
    73   1    -0.01   0.10   0.02    -0.01  -0.00   0.01    -0.04  -0.02   0.01
    74   1     0.04  -0.09  -0.04    -0.02   0.03   0.02    -0.04   0.02   0.04
                     16                     17                     18
                      A                      A                      A
 Frequencies --    167.6358               175.4521               176.1421
 Red. masses --      2.3639                 1.9910                 2.0969
 Frc consts  --      0.0391                 0.0361                 0.0383
 IR Inten    --      1.9620                 0.1843                 0.3171
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   8    -0.00  -0.01  -0.01     0.05   0.02   0.04    -0.01  -0.00  -0.02
     2   1    -0.02  -0.00   0.01     0.06  -0.01   0.05    -0.02   0.01  -0.02
     3   8     0.05   0.11   0.13    -0.03  -0.07   0.01     0.01  -0.03   0.04
     4   1    -0.10   0.11   0.15    -0.05  -0.07   0.01    -0.03  -0.02   0.04
     5   8    -0.01  -0.09  -0.01    -0.00  -0.02   0.00    -0.00  -0.05  -0.00
     6   8     0.04   0.04   0.00    -0.00   0.03   0.00     0.00  -0.02   0.00
     7   8    -0.04  -0.00   0.01     0.02  -0.06   0.07    -0.06   0.02   0.04
     8   1    -0.05  -0.02   0.01     0.01  -0.05   0.04    -0.06  -0.02   0.06
     9   8    -0.03  -0.02   0.01     0.00   0.03   0.00    -0.02  -0.02   0.01
    10   8    -0.03   0.02   0.01     0.01  -0.02  -0.01    -0.00   0.01   0.03
    11   8     0.02  -0.04   0.01    -0.07   0.07  -0.06     0.00  -0.02  -0.02
    12   8     0.01   0.00  -0.05     0.02   0.04  -0.01     0.03   0.02  -0.02
    13   7    -0.03  -0.01  -0.01    -0.01   0.02   0.01    -0.01   0.01  -0.00
    14   6    -0.02   0.00   0.02    -0.00  -0.02   0.00     0.01   0.07   0.03
    15   1    -0.02  -0.00   0.03     0.00  -0.02  -0.01    -0.00   0.06   0.07
    16   1    -0.02   0.00   0.02    -0.02  -0.02   0.01     0.02   0.11   0.05
    17   6    -0.00  -0.00  -0.00    -0.01   0.00   0.00     0.00  -0.01  -0.01
    18   6    -0.02  -0.02  -0.01     0.02   0.02   0.02    -0.00   0.02   0.00
    19   1     0.00  -0.05  -0.01    -0.01   0.06   0.04    -0.01   0.03   0.01
    20   1    -0.05  -0.03  -0.00     0.06   0.03   0.03     0.01   0.02  -0.00
    21   6    -0.01  -0.01   0.01    -0.01  -0.02  -0.02    -0.01   0.00  -0.02
    22   1    -0.02  -0.01   0.02     0.05  -0.01  -0.01    -0.01  -0.01  -0.03
    23   6     0.00  -0.02  -0.04     0.01   0.00  -0.00     0.01  -0.02  -0.01
    24   6    -0.00  -0.00   0.02    -0.01   0.01   0.05     0.01  -0.02   0.04
    25   1    -0.01  -0.05   0.03    -0.05  -0.02   0.06    -0.00  -0.05   0.04
    26   1     0.01   0.02   0.06     0.00   0.02   0.08     0.02  -0.00   0.07
    27   6    -0.02  -0.01  -0.01     0.01   0.01   0.02    -0.01   0.01  -0.00
    28   6    -0.02  -0.01   0.01     0.00  -0.04   0.02    -0.02   0.03   0.01
    29   6    -0.01  -0.00   0.01    -0.00  -0.04  -0.02     0.00   0.00  -0.02
    30   1    -0.02   0.00   0.01     0.01  -0.07  -0.03     0.02  -0.02  -0.03
    31   6    -0.00  -0.03  -0.01    -0.00   0.01   0.00     0.00  -0.01  -0.01
    32   1     0.03  -0.03   0.01     0.01   0.01   0.00     0.02  -0.01  -0.01
    33   6     0.00   0.01  -0.05     0.00   0.01   0.00     0.01  -0.01  -0.01
    34   6    -0.01  -0.00  -0.01     0.01   0.02   0.01    -0.01  -0.00  -0.00
    35   1    -0.00   0.00  -0.02     0.01   0.01   0.00    -0.02   0.00   0.00
    36   6    -0.01  -0.01   0.02     0.00  -0.02  -0.05    -0.01   0.03  -0.06
    37   1    -0.01  -0.03   0.03     0.01   0.01  -0.06    -0.00   0.07  -0.07
    38   1    -0.01  -0.00   0.04    -0.00  -0.04  -0.08    -0.00   0.01  -0.10
    39   6    -0.02   0.02  -0.03     0.01   0.03   0.04     0.01  -0.01   0.01
    40   1    -0.01   0.01  -0.06     0.01   0.03   0.07     0.01  -0.01   0.01
    41   1    -0.05   0.05  -0.03     0.04   0.05   0.03     0.01   0.02   0.01
    42   6    -0.01  -0.01   0.02     0.00  -0.02  -0.02    -0.02   0.03  -0.03
    43   1    -0.01  -0.01   0.01     0.00  -0.02  -0.02    -0.02   0.04  -0.05
    44   6    -0.01  -0.01  -0.03     0.00   0.02   0.01     0.00  -0.01  -0.01
    45   1    -0.02  -0.00  -0.03     0.00   0.01   0.01    -0.00  -0.01  -0.01
    46   6    -0.02   0.00   0.02     0.01  -0.02  -0.01    -0.01   0.07  -0.00
    47   1    -0.02   0.00   0.02     0.02  -0.01  -0.02    -0.02   0.11  -0.02
    48   6     0.08   0.07  -0.06    -0.03   0.01  -0.04     0.01  -0.01  -0.01
    49   1     0.05   0.00  -0.19    -0.08  -0.01  -0.11    -0.01  -0.01  -0.04
    50   1     0.21   0.16  -0.09    -0.00   0.08  -0.05     0.04   0.01  -0.02
    51   6     0.00   0.01   0.01    -0.01   0.01   0.01     0.01  -0.01   0.01
    52   1     0.01   0.01   0.01     0.01   0.01   0.01     0.03  -0.00   0.01
    53   6    -0.01  -0.00   0.01    -0.01  -0.06  -0.00    -0.01   0.01  -0.00
    54   1    -0.01  -0.00   0.02    -0.03  -0.07  -0.00    -0.01  -0.01   0.01
    55   6     0.04  -0.01  -0.01    -0.09   0.03  -0.04     0.02  -0.01  -0.02
    56   1     0.09  -0.09   0.01    -0.24   0.38  -0.26     0.05  -0.06  -0.00
    57   1     0.11   0.06  -0.06    -0.37  -0.25   0.13     0.07   0.04  -0.04
    58   1    -0.04   0.03  -0.01     0.33  -0.03   0.01    -0.03   0.01  -0.02
    59   6    -0.03  -0.02   0.05     0.01   0.02  -0.02     0.16   0.03  -0.04
    60   1    -0.04  -0.04   0.07     0.01   0.04  -0.04     0.35   0.06  -0.11
    61   1    -0.03   0.02   0.06     0.02   0.00  -0.03     0.14  -0.12  -0.13
    62   1    -0.03  -0.01   0.04     0.01   0.03  -0.03     0.14   0.17   0.06
    63   6    -0.01   0.03   0.01     0.01  -0.02  -0.01    -0.09  -0.07   0.09
    64   1    -0.03   0.06  -0.03     0.02  -0.03   0.01     0.03  -0.32   0.40
    65   1     0.04   0.03   0.02    -0.01  -0.02  -0.01    -0.48  -0.09   0.01
    66   1    -0.04  -0.00   0.03     0.03  -0.01  -0.02     0.13   0.12  -0.07
    67   6     0.12   0.02  -0.04     0.05   0.02  -0.01    -0.01  -0.02   0.00
    68   1    -0.22   0.10   0.13    -0.14   0.08   0.09     0.04  -0.04  -0.03
    69   1     0.16  -0.24  -0.38     0.08  -0.13  -0.20    -0.02   0.02   0.05
    70   1     0.50   0.20   0.11     0.28   0.13   0.08    -0.07  -0.04  -0.03
    71   6     0.00  -0.00  -0.02     0.01  -0.02   0.00    -0.00   0.01  -0.00
    72   1     0.07   0.03  -0.07    -0.05  -0.04   0.02    -0.01   0.01  -0.00
    73   1    -0.01  -0.08  -0.03     0.04   0.02   0.01    -0.00   0.02  -0.00
    74   1    -0.04   0.05   0.02     0.04  -0.07  -0.03     0.00   0.00  -0.01
                     19                     20                     21
                      A                      A                      A
 Frequencies --    192.9436               202.2227               208.6475
 Red. masses --      3.3735                 3.1708                 1.9856
 Frc consts  --      0.0740                 0.0764                 0.0509
 IR Inten    --     11.9545                 0.4532                 0.9903
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   8     0.04  -0.09  -0.04     0.07  -0.05  -0.08    -0.06  -0.03  -0.01
     2   1    -0.01  -0.04  -0.03    -0.00  -0.01  -0.02    -0.04  -0.02  -0.05
     3   8    -0.04   0.01   0.04    -0.01  -0.05  -0.08    -0.01  -0.01  -0.00
     4   1    -0.09  -0.02   0.05     0.06  -0.06  -0.09    -0.02  -0.02   0.00
     5   8     0.03   0.11  -0.00    -0.03   0.07  -0.03     0.03   0.08  -0.03
     6   8     0.00   0.04   0.01    -0.03  -0.02  -0.01    -0.05  -0.03  -0.01
     7   8    -0.01   0.02   0.01    -0.09   0.02   0.03     0.01   0.03  -0.06
     8   1    -0.03   0.00  -0.01    -0.11  -0.04   0.01     0.03   0.03  -0.04
     9   8     0.04  -0.02  -0.00     0.01  -0.06  -0.01     0.01  -0.04  -0.01
    10   8     0.04   0.01  -0.04     0.04  -0.00   0.06    -0.02   0.01  -0.01
    11   8     0.01   0.04  -0.01     0.01  -0.03   0.03    -0.01   0.01  -0.01
    12   8    -0.04  -0.04  -0.01    -0.03   0.07   0.03     0.01   0.03  -0.00
    13   7     0.10  -0.11   0.07     0.02  -0.03  -0.06     0.07  -0.05   0.02
    14   6     0.05   0.06   0.01     0.06   0.05   0.09    -0.01  -0.01  -0.02
    15   1     0.05   0.05   0.02     0.03   0.05   0.14    -0.00  -0.02  -0.02
    16   1     0.03   0.09   0.03     0.10   0.06   0.08     0.00   0.00  -0.02
    17   6    -0.02   0.00   0.05    -0.00  -0.01  -0.05    -0.01  -0.02  -0.00
    18   6    -0.03  -0.14   0.03    -0.03  -0.02  -0.07     0.07   0.03   0.03
    19   1     0.04  -0.27  -0.06    -0.02  -0.03  -0.09     0.03   0.09   0.07
    20   1    -0.21  -0.17   0.01    -0.05  -0.02  -0.09     0.11   0.07  -0.04
    21   6     0.03   0.01  -0.02    -0.02  -0.00   0.05    -0.01   0.01  -0.02
    22   1     0.06  -0.02  -0.04    -0.04   0.01   0.06    -0.02   0.02  -0.01
    23   6    -0.01   0.03  -0.01    -0.03   0.02   0.01     0.00   0.01  -0.00
    24   6    -0.02   0.03  -0.07    -0.00   0.01   0.08    -0.02  -0.01   0.08
    25   1     0.05   0.06  -0.09    -0.08  -0.01   0.10    -0.06  -0.04   0.09
    26   1    -0.06   0.01  -0.13     0.03   0.02   0.12    -0.00   0.01   0.11
    27   6     0.05  -0.05   0.01     0.03  -0.03  -0.05    -0.00  -0.02  -0.00
    28   6     0.04   0.01   0.02     0.00   0.01   0.01    -0.00   0.02  -0.02
    29   6     0.01   0.01   0.01    -0.00  -0.00  -0.04    -0.02   0.01   0.01
    30   1     0.06  -0.03  -0.00    -0.01  -0.02  -0.06    -0.02   0.04   0.02
    31   6    -0.01  -0.02   0.06    -0.02  -0.00  -0.05     0.01  -0.01  -0.01
    32   1    -0.08  -0.05   0.08    -0.07  -0.01  -0.07    -0.03  -0.02  -0.02
    33   6    -0.03   0.03  -0.02     0.00  -0.00   0.02    -0.01  -0.01   0.00
    34   6     0.03  -0.02   0.00     0.01  -0.02  -0.06    -0.00  -0.04  -0.00
    35   1     0.05  -0.01  -0.01     0.02   0.01  -0.05    -0.00  -0.04  -0.00
    36   6     0.01   0.05  -0.07     0.01   0.02  -0.04    -0.02  -0.01   0.03
    37   1    -0.00   0.12  -0.08     0.05   0.08  -0.07    -0.03  -0.05   0.04
    38   1     0.02   0.02  -0.14    -0.02  -0.01  -0.09    -0.00   0.02   0.07
    39   6    -0.06   0.01  -0.07     0.05   0.02   0.10    -0.01   0.01   0.05
    40   1    -0.05   0.01  -0.15     0.03   0.02   0.21    -0.01   0.01   0.07
    41   1    -0.13  -0.01  -0.06     0.16   0.06   0.08     0.01   0.05   0.05
    42   6     0.02   0.04  -0.05     0.01   0.01   0.05    -0.02   0.00  -0.01
    43   1     0.00   0.02  -0.06     0.01   0.01   0.06    -0.02   0.01  -0.01
    44   6    -0.02   0.01   0.02     0.01  -0.00  -0.05    -0.01  -0.03  -0.00
    45   1    -0.05   0.03   0.02     0.05   0.01  -0.06    -0.00  -0.03  -0.00
    46   6     0.04   0.06  -0.03     0.04   0.05   0.08    -0.02  -0.01  -0.02
    47   1     0.02   0.10  -0.04     0.02   0.09   0.07    -0.02  -0.02  -0.02
    48   6    -0.03   0.04  -0.04    -0.03  -0.01   0.00    -0.00   0.01  -0.03
    49   1    -0.07   0.01  -0.12    -0.02   0.00   0.03    -0.02  -0.01  -0.07
    50   1     0.01   0.10  -0.06    -0.08  -0.03   0.01     0.01   0.05  -0.03
    51   6    -0.03   0.01   0.03     0.01  -0.00  -0.02    -0.01  -0.02   0.01
    52   1    -0.07  -0.02   0.03     0.05   0.02  -0.02     0.03  -0.02   0.01
    53   6     0.03   0.00   0.01    -0.02   0.00   0.01    -0.01   0.02  -0.01
    54   1     0.04   0.00   0.02    -0.05  -0.02  -0.00     0.00   0.03  -0.02
    55   6    -0.03   0.01   0.00     0.09   0.04  -0.01     0.00  -0.02   0.00
    56   1    -0.07   0.08   0.00     0.09   0.09  -0.15     0.03  -0.10   0.07
    57   1    -0.09  -0.04   0.03     0.05   0.00   0.01     0.06   0.04  -0.01
    58   1     0.02  -0.02  -0.00     0.20   0.10   0.05    -0.09  -0.03  -0.03
    59   6    -0.06  -0.04   0.05     0.00  -0.05   0.09     0.02  -0.04  -0.03
    60   1    -0.17  -0.08   0.09    -0.00  -0.11   0.14     0.03  -0.03  -0.04
    61   1    -0.04   0.05   0.10     0.01   0.03   0.12     0.02  -0.06  -0.04
    62   1    -0.04  -0.13  -0.02     0.00  -0.03   0.09     0.02  -0.03  -0.02
    63   6    -0.02  -0.06   0.03    -0.07  -0.01  -0.01     0.02   0.02   0.00
    64   1     0.04  -0.20   0.16    -0.15   0.04  -0.33     0.03   0.04   0.05
    65   1    -0.22  -0.05   0.02     0.15   0.02   0.05     0.01   0.02  -0.01
    66   1     0.07   0.01  -0.04    -0.33  -0.10   0.15     0.07   0.03  -0.02
    67   6     0.03   0.01  -0.05     0.00   0.00   0.03     0.03  -0.02   0.01
    68   1     0.04  -0.02  -0.05    -0.12   0.08   0.08    -0.10   0.06   0.07
    69   1     0.04  -0.02  -0.06     0.02  -0.07  -0.06     0.07  -0.15  -0.12
    70   1     0.04   0.05  -0.09     0.13   0.03   0.12     0.21   0.06   0.08
    71   6    -0.07  -0.00   0.15    -0.06   0.01  -0.04     0.04   0.07   0.07
    72   1     0.08   0.03   0.17    -0.04   0.01  -0.02    -0.25  -0.10   0.37
    73   1    -0.18  -0.04   0.11    -0.09   0.01  -0.05     0.16   0.52   0.13
    74   1    -0.14   0.11   0.24    -0.06   0.01  -0.02     0.20  -0.16  -0.24
                     22                     23                     24
                      A                      A                      A
 Frequencies --    216.3058               231.0746               240.3252
 Red. masses --      2.7281                 2.4042                 3.0741
 Frc consts  --      0.0752                 0.0756                 0.1046
 IR Inten    --      1.4677                10.5433                 4.4402
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   8    -0.05  -0.00   0.04     0.00  -0.02  -0.05     0.11  -0.04   0.00
     2   1    -0.01  -0.01   0.01    -0.02   0.00  -0.05     0.07  -0.05   0.09
     3   8    -0.03   0.07   0.03     0.03   0.03   0.01    -0.04   0.04  -0.01
     4   1    -0.08   0.09   0.04     0.02   0.04   0.01    -0.05   0.04  -0.01
     5   8    -0.06  -0.07  -0.00     0.03   0.02  -0.01    -0.07   0.04  -0.03
     6   8     0.03   0.02   0.03     0.11   0.05   0.06     0.09   0.06   0.06
     7   8     0.02   0.01  -0.04    -0.03   0.03  -0.03    -0.03  -0.08   0.07
     8   1     0.03   0.01  -0.02    -0.04   0.04  -0.04    -0.04  -0.10   0.06
     9   8    -0.03  -0.00   0.02     0.02   0.01  -0.02    -0.03  -0.03  -0.01
    10   8     0.11  -0.07   0.03    -0.05   0.01   0.05    -0.03   0.03  -0.10
    11   8     0.02   0.00   0.03     0.00  -0.11   0.00     0.01   0.07   0.01
    12   8    -0.04   0.01  -0.03     0.01  -0.02  -0.02    -0.08   0.05  -0.00
    13   7    -0.07   0.01   0.01     0.03  -0.02   0.00    -0.04  -0.01  -0.04
    14   6     0.08   0.01   0.02    -0.02  -0.00   0.02    -0.03  -0.04   0.00
    15   1     0.05   0.03   0.05    -0.01  -0.03   0.03    -0.03  -0.04  -0.01
    16   1     0.11   0.01   0.01     0.01   0.01   0.02    -0.06  -0.03   0.01
    17   6    -0.02   0.00   0.01     0.00   0.02   0.01     0.00   0.01  -0.01
    18   6     0.01   0.04   0.04     0.01  -0.01  -0.00    -0.01  -0.00  -0.03
    19   1    -0.02   0.09   0.11     0.02  -0.02  -0.00    -0.02   0.01   0.00
    20   1     0.07   0.06   0.02    -0.01  -0.01  -0.02     0.00   0.00  -0.04
    21   6     0.01   0.01   0.02    -0.04  -0.06  -0.01     0.05   0.01   0.01
    22   1    -0.00   0.01   0.02    -0.08  -0.06  -0.01     0.10   0.01   0.01
    23   6    -0.05  -0.01  -0.03     0.01  -0.00  -0.01    -0.07   0.02  -0.02
    24   6     0.01  -0.03   0.04     0.07  -0.02   0.03     0.04  -0.01   0.07
    25   1     0.05  -0.11   0.04     0.09  -0.05   0.03     0.05  -0.07   0.07
    26   1     0.02  -0.01   0.08     0.06  -0.01   0.05     0.05   0.02   0.12
    27   6    -0.01  -0.01   0.03    -0.00   0.00  -0.02     0.00  -0.03  -0.01
    28   6     0.03  -0.00  -0.02    -0.02   0.02  -0.00    -0.02  -0.07   0.03
    29   6     0.01   0.02  -0.03    -0.02   0.03   0.00     0.02  -0.02   0.01
    30   1     0.05  -0.01  -0.04    -0.02   0.04   0.01    -0.01  -0.03   0.00
    31   6    -0.05  -0.01   0.01     0.01  -0.00   0.01    -0.04  -0.00  -0.03
    32   1    -0.03  -0.00   0.01    -0.00  -0.01   0.02    -0.07  -0.01  -0.04
    33   6    -0.05  -0.02  -0.03     0.01  -0.01  -0.01    -0.04   0.01  -0.03
    34   6    -0.01  -0.02   0.04    -0.00   0.02  -0.03    -0.02   0.00  -0.05
    35   1     0.00  -0.03   0.02    -0.01   0.03  -0.02    -0.00   0.02  -0.06
    36   6     0.01   0.06  -0.08    -0.06  -0.01   0.00     0.06  -0.03   0.06
    37   1     0.04   0.18  -0.12    -0.08  -0.02   0.01     0.06  -0.10   0.08
    38   1    -0.05   0.00  -0.19    -0.08  -0.00   0.01     0.09   0.00   0.12
    39   6    -0.07  -0.03  -0.06     0.04  -0.02  -0.01    -0.00   0.00  -0.00
    40   1    -0.05  -0.07  -0.17     0.04  -0.05  -0.03     0.00  -0.05  -0.02
    41   1    -0.18  -0.00  -0.05     0.01   0.00  -0.01    -0.03   0.05  -0.00
    42   6     0.04   0.01   0.02    -0.06  -0.04  -0.01     0.06   0.00   0.01
    43   1     0.00  -0.02   0.04    -0.07  -0.05  -0.04     0.07   0.02   0.01
    44   6    -0.04  -0.02   0.01     0.00   0.02  -0.01    -0.02   0.01  -0.04
    45   1    -0.07  -0.03   0.02    -0.00   0.04  -0.02    -0.03   0.03  -0.05
    46   6     0.10   0.01   0.03    -0.06  -0.01   0.01    -0.01  -0.02  -0.03
    47   1     0.11   0.02   0.02    -0.04   0.01  -0.01    -0.04  -0.05   0.01
    48   6    -0.02   0.00  -0.01     0.03  -0.01   0.02    -0.04   0.01  -0.02
    49   1     0.00  -0.01  -0.01     0.05  -0.00   0.05    -0.02   0.01  -0.02
    50   1     0.01  -0.01  -0.01     0.03  -0.05   0.02    -0.03   0.01  -0.02
    51   6     0.01  -0.00   0.05     0.06   0.02   0.05     0.04   0.03   0.05
    52   1     0.03   0.01   0.05     0.05   0.04   0.05     0.05   0.06   0.05
    53   6     0.02   0.02  -0.01    -0.01   0.01  -0.00     0.02  -0.05   0.03
    54   1     0.00   0.02  -0.02    -0.01   0.01   0.00     0.02  -0.05   0.03
    55   6     0.03   0.03   0.01    -0.07  -0.03  -0.07     0.03   0.03   0.04
    56   1     0.00   0.09  -0.05    -0.22   0.29  -0.27     0.08  -0.11   0.14
    57   1    -0.02  -0.01   0.03    -0.32  -0.28  -0.03     0.13   0.13   0.02
    58   1     0.10   0.05   0.04     0.25   0.01   0.04    -0.12   0.00  -0.01
    59   6     0.02  -0.01  -0.06    -0.01   0.02   0.05    -0.01  -0.01   0.04
    60   1     0.05   0.05  -0.11    -0.02  -0.03   0.09     0.00  -0.05   0.07
    61   1     0.02  -0.09  -0.10    -0.01   0.08   0.08    -0.00   0.02   0.06
    62   1     0.02   0.02  -0.06    -0.01   0.02   0.05    -0.01   0.02   0.05
    63   6    -0.00  -0.06  -0.07    -0.02   0.04   0.02     0.04  -0.00   0.01
    64   1    -0.08  -0.01  -0.37    -0.04   0.10  -0.02     0.11  -0.08   0.27
    65   1     0.22  -0.05  -0.02     0.05   0.03   0.01    -0.17   0.00  -0.00
    66   1    -0.26  -0.13   0.09    -0.04   0.02   0.04     0.25   0.04  -0.12
    67   6     0.01  -0.02  -0.04     0.00  -0.01  -0.04     0.01  -0.00  -0.04
    68   1     0.13  -0.11  -0.09     0.19  -0.19  -0.12     0.16  -0.15  -0.10
    69   1    -0.00   0.05   0.05    -0.05   0.16   0.10    -0.03   0.13   0.07
    70   1    -0.11  -0.03  -0.14    -0.25  -0.08  -0.19    -0.19  -0.04  -0.17
    71   6     0.03   0.04   0.01     0.01   0.02   0.02     0.02   0.01  -0.06
    72   1    -0.13  -0.04   0.14    -0.08  -0.03   0.13    -0.15  -0.08   0.08
    73   1     0.12   0.24   0.05     0.04   0.17   0.04     0.14   0.25  -0.01
    74   1     0.11  -0.09  -0.16     0.05  -0.04  -0.09     0.10  -0.11  -0.28
                     25                     26                     27
                      A                      A                      A
 Frequencies --    255.5230               256.6250               271.5767
 Red. masses --      2.6704                 2.5637                 3.0215
 Frc consts  --      0.1027                 0.0995                 0.1313
 IR Inten    --      5.9226                 2.5593                 8.9479
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   8    -0.03   0.05   0.06    -0.06   0.01   0.04     0.13   0.02  -0.01
     2   1     0.01   0.03   0.03    -0.03   0.00   0.01     0.12   0.00   0.04
     3   8     0.01   0.03   0.00    -0.03   0.02  -0.01    -0.02   0.04   0.05
     4   1    -0.04   0.01   0.01    -0.05  -0.00   0.00    -0.00   0.18   0.03
     5   8     0.04   0.16  -0.06    -0.02   0.06  -0.02     0.02  -0.04  -0.01
     6   8     0.06  -0.02   0.05    -0.04  -0.03  -0.02    -0.10  -0.03  -0.03
     7   8     0.04  -0.01   0.04     0.01   0.04  -0.05     0.08   0.02   0.01
     8   1     0.06  -0.01   0.06     0.03   0.03  -0.02     0.07   0.05  -0.00
     9   8    -0.06  -0.04   0.02    -0.02  -0.04   0.02     0.03   0.01  -0.04
    10   8     0.01  -0.04   0.06    -0.03   0.04  -0.09    -0.02   0.01  -0.04
    11   8    -0.05   0.05  -0.06     0.11  -0.11   0.12    -0.00   0.00   0.00
    12   8    -0.01   0.03  -0.02    -0.04   0.03   0.01     0.01  -0.04  -0.10
    13   7     0.06   0.01   0.02    -0.00   0.01  -0.01     0.04   0.01  -0.00
    14   6    -0.02  -0.02  -0.03     0.02   0.00   0.01     0.02   0.01   0.01
    15   1    -0.01   0.01  -0.08     0.03  -0.03   0.03     0.04  -0.03   0.02
    16   1    -0.06  -0.06  -0.05     0.05   0.03   0.02     0.03   0.04   0.02
    17   6    -0.00  -0.01  -0.02     0.01  -0.01  -0.01    -0.02   0.01  -0.01
    18   6     0.01   0.01  -0.00    -0.01   0.04  -0.02     0.03   0.02  -0.01
    19   1    -0.01   0.03  -0.06    -0.03   0.08  -0.01     0.01   0.05  -0.02
    20   1     0.02   0.01   0.01     0.04   0.05  -0.02     0.05   0.02  -0.01
    21   6    -0.03   0.01  -0.02     0.06  -0.03   0.03    -0.01   0.01  -0.00
    22   1    -0.01   0.03  -0.00    -0.02  -0.06   0.00    -0.00  -0.00  -0.01
    23   6    -0.01   0.02  -0.03    -0.03   0.02  -0.00    -0.02  -0.02  -0.05
    24   6     0.05  -0.04   0.11     0.00   0.00   0.03    -0.03  -0.06   0.13
    25   1     0.02  -0.13   0.13    -0.01  -0.03   0.04    -0.07  -0.24   0.17
    26   1     0.07  -0.00   0.19     0.02   0.01   0.06     0.04  -0.00   0.29
    27   6     0.00   0.02   0.02    -0.00  -0.01   0.02     0.04   0.02  -0.01
    28   6     0.00   0.01   0.01     0.02   0.01  -0.00     0.03   0.02   0.01
    29   6    -0.01   0.01  -0.02     0.03   0.02   0.01    -0.02   0.04   0.01
    30   1    -0.01   0.02  -0.02    -0.00   0.05   0.01    -0.02   0.04   0.01
    31   6     0.01   0.04  -0.02    -0.01   0.02  -0.02     0.02   0.01  -0.01
    32   1    -0.03   0.04  -0.05    -0.03   0.02  -0.04     0.04   0.01  -0.01
    33   6    -0.01  -0.03  -0.02    -0.03  -0.01  -0.01    -0.04  -0.04  -0.04
    34   6    -0.01  -0.03   0.01    -0.00  -0.04   0.02     0.00   0.02  -0.05
    35   1    -0.00  -0.03  -0.01     0.00  -0.04   0.02     0.01   0.04  -0.06
    36   6    -0.03  -0.00  -0.01     0.04  -0.01   0.06    -0.03   0.03   0.00
    37   1    -0.02  -0.00  -0.01     0.03  -0.08   0.08    -0.04   0.03   0.01
    38   1    -0.04  -0.00  -0.01     0.05   0.03   0.12    -0.04   0.03   0.00
    39   6     0.01  -0.01   0.02    -0.03   0.00   0.00    -0.07  -0.03  -0.03
    40   1     0.01  -0.06  -0.01    -0.03  -0.02  -0.03    -0.05  -0.05  -0.13
    41   1    -0.03   0.06   0.02    -0.06   0.02   0.00    -0.18   0.05  -0.02
    42   6    -0.03  -0.01   0.00     0.04  -0.00   0.01    -0.02   0.01  -0.01
    43   1    -0.03  -0.01   0.01     0.05  -0.00  -0.02    -0.03  -0.00  -0.02
    44   6    -0.02  -0.03  -0.01    -0.02  -0.03   0.00    -0.03   0.01  -0.05
    45   1    -0.03  -0.04  -0.01    -0.02  -0.05   0.01    -0.04   0.03  -0.05
    46   6    -0.01  -0.02   0.01    -0.01   0.00  -0.02    -0.01   0.01  -0.02
    47   1     0.02  -0.03  -0.01    -0.05  -0.00   0.01    -0.03   0.02  -0.02
    48   6     0.02   0.01  -0.06    -0.03   0.02  -0.04    -0.02  -0.11   0.16
    49   1     0.01  -0.03  -0.14    -0.03  -0.01  -0.10     0.07   0.01   0.43
    50   1     0.06   0.08  -0.08    -0.01   0.08  -0.05    -0.07  -0.40   0.20
    51   6     0.05  -0.02   0.04     0.01  -0.01  -0.01    -0.02  -0.00   0.02
    52   1     0.10   0.02   0.04     0.04  -0.01  -0.02     0.07   0.00   0.00
    53   6    -0.02   0.00  -0.02     0.06   0.02   0.01    -0.00   0.03   0.01
    54   1    -0.02  -0.00  -0.01     0.05   0.02   0.01     0.01   0.04   0.01
    55   6    -0.01  -0.03  -0.01    -0.01   0.04   0.01    -0.00   0.01  -0.00
    56   1     0.05  -0.17   0.09    -0.17   0.38  -0.20    -0.01   0.03  -0.02
    57   1     0.09   0.08   0.01    -0.26  -0.23  -0.03    -0.01  -0.00   0.00
    58   1    -0.14  -0.07  -0.07     0.29   0.13   0.14     0.02   0.01   0.01
    59   6     0.02  -0.03  -0.04     0.02  -0.05  -0.06    -0.01   0.01   0.03
    60   1     0.07   0.00  -0.08     0.04   0.00  -0.10    -0.04  -0.03   0.07
    61   1     0.02  -0.11  -0.07     0.03  -0.12  -0.08    -0.02   0.08   0.06
    62   1     0.01   0.02  -0.02     0.02  -0.04  -0.06    -0.01  -0.01   0.03
    63   6    -0.00   0.00  -0.01     0.04   0.00   0.01     0.02   0.01  -0.00
    64   1    -0.04   0.06  -0.12     0.09  -0.05   0.21     0.04   0.01   0.07
    65   1     0.11  -0.01  -0.02    -0.12   0.02   0.01    -0.01   0.01   0.00
    66   1    -0.09  -0.01   0.04     0.20   0.02  -0.09     0.08   0.00  -0.03
    67   6     0.02  -0.06  -0.01    -0.00  -0.01   0.02    -0.01   0.00   0.01
    68   1     0.09  -0.14  -0.04    -0.05   0.05   0.03    -0.06   0.08   0.03
    69   1     0.00  -0.00   0.03     0.01  -0.06  -0.01     0.02  -0.09  -0.01
    70   1    -0.07  -0.06  -0.08     0.06   0.00   0.06     0.08   0.03   0.06
    71   6    -0.04  -0.05   0.02    -0.02  -0.02  -0.04    -0.02  -0.02   0.03
    72   1     0.20   0.09  -0.23     0.10   0.06  -0.20     0.03   0.01  -0.02
    73   1    -0.20  -0.43  -0.05    -0.08  -0.24  -0.07    -0.09  -0.10  -0.00
    74   1    -0.16   0.13   0.34    -0.08   0.07   0.13    -0.03   0.01   0.14
                     28                     29                     30
                      A                      A                      A
 Frequencies --    281.8927               292.9150               305.3206
 Red. masses --      5.1782                 4.0211                 3.9117
 Frc consts  --      0.2424                 0.2033                 0.2148
 IR Inten    --      3.2161                 9.1869                 0.4152
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   8     0.03   0.02   0.06     0.14  -0.01  -0.04     0.01  -0.02   0.06
     2   1     0.09  -0.03   0.04     0.11  -0.00   0.00     0.05  -0.05   0.05
     3   8    -0.00   0.03  -0.03    -0.04   0.06  -0.00     0.02   0.01  -0.00
     4   1    -0.03  -0.02  -0.01    -0.08   0.04   0.01     0.02   0.03  -0.01
     5   8    -0.07  -0.03  -0.02    -0.08  -0.08   0.02    -0.03  -0.09  -0.00
     6   8     0.03  -0.12   0.03     0.04  -0.12  -0.02     0.09   0.16  -0.03
     7   8     0.15  -0.01   0.01     0.02   0.06  -0.04     0.07  -0.01  -0.02
     8   1     0.13   0.10  -0.05     0.05   0.06  -0.00     0.12   0.02   0.03
     9   8     0.31   0.08  -0.07    -0.14   0.01   0.03     0.02  -0.13   0.02
    10   8    -0.08   0.09  -0.01     0.00  -0.03  -0.04    -0.04   0.02  -0.05
    11   8    -0.05  -0.01   0.03     0.00   0.00  -0.02    -0.05   0.01   0.02
    12   8    -0.06   0.04   0.05    -0.05   0.06   0.00     0.02   0.02  -0.02
    13   7    -0.06   0.01  -0.00    -0.03   0.02   0.05     0.02  -0.02  -0.00
    14   6    -0.02   0.02   0.01     0.04  -0.00   0.02    -0.01  -0.03   0.01
    15   1    -0.01   0.01  -0.01     0.06  -0.07   0.07     0.01  -0.05   0.00
    16   1    -0.04   0.02   0.02     0.10   0.05   0.04    -0.01  -0.01   0.02
    17   6    -0.03  -0.04  -0.00    -0.01  -0.02  -0.02    -0.02   0.03  -0.03
    18   6    -0.03  -0.01   0.01     0.05  -0.00   0.09     0.05   0.01   0.02
    19   1    -0.02  -0.01   0.03     0.03   0.03   0.11     0.02   0.07   0.04
    20   1    -0.02  -0.01   0.02     0.07   0.00   0.09     0.10   0.03  -0.01
    21   6    -0.07   0.01   0.05    -0.01   0.01  -0.02    -0.05   0.01   0.03
    22   1    -0.07  -0.00   0.04    -0.01   0.01  -0.02    -0.05  -0.01   0.02
    23   6    -0.04   0.01  -0.00    -0.07  -0.01  -0.00    -0.01  -0.04  -0.00
    24   6     0.02  -0.06  -0.01     0.04  -0.02  -0.09    -0.00   0.02  -0.03
    25   1     0.03  -0.05  -0.02     0.01   0.11  -0.10    -0.06   0.09  -0.03
    26   1    -0.03  -0.04  -0.02    -0.01  -0.06  -0.18     0.04  -0.01  -0.06
    27   6     0.02  -0.01   0.01     0.03   0.04   0.01     0.02  -0.04   0.02
    28   6     0.02   0.01   0.03     0.03   0.03   0.00     0.01  -0.02   0.02
    29   6    -0.03   0.00  -0.02    -0.03   0.05   0.01    -0.04   0.04  -0.01
    30   1    -0.01  -0.03  -0.03    -0.04   0.08   0.02    -0.04   0.00  -0.03
    31   6    -0.06  -0.00  -0.01    -0.02   0.00   0.00     0.00  -0.01  -0.03
    32   1    -0.05   0.01  -0.03    -0.01   0.03  -0.04     0.01  -0.02  -0.01
    33   6     0.01   0.00  -0.01    -0.03   0.00  -0.01    -0.01  -0.03   0.01
    34   6     0.09   0.00   0.04    -0.02   0.05  -0.04     0.01  -0.08  -0.00
    35   1     0.07   0.03   0.08     0.01   0.04  -0.08     0.03  -0.05  -0.01
    36   6    -0.04   0.04  -0.06    -0.04   0.03   0.03    -0.07   0.07  -0.06
    37   1    -0.02   0.13  -0.08    -0.07  -0.01   0.04    -0.06   0.17  -0.09
    38   1    -0.07  -0.00  -0.14    -0.04   0.04   0.06    -0.12   0.02  -0.16
    39   6     0.04  -0.02  -0.02     0.12  -0.03   0.08     0.05  -0.01   0.09
    40   1     0.03  -0.03  -0.00     0.08  -0.04   0.32     0.02   0.00   0.27
    41   1     0.05  -0.03  -0.02     0.37  -0.06   0.05     0.24  -0.02   0.07
    42   6    -0.05   0.03   0.02    -0.03  -0.00  -0.02    -0.05   0.01   0.01
    43   1    -0.05   0.03   0.02    -0.04  -0.02  -0.01    -0.08  -0.02   0.02
    44   6     0.01  -0.01   0.02    -0.02   0.02  -0.06    -0.01  -0.03  -0.02
    45   1    -0.02  -0.03   0.03    -0.02   0.04  -0.06     0.00  -0.04  -0.03
    46   6    -0.05   0.04   0.02    -0.00  -0.02  -0.03    -0.03  -0.02  -0.01
    47   1    -0.06   0.04   0.03    -0.02  -0.00  -0.03    -0.04  -0.03   0.00
    48   6     0.00   0.03  -0.08    -0.03   0.04  -0.06     0.02  -0.02   0.01
    49   1    -0.01  -0.03  -0.20    -0.02  -0.01  -0.15     0.04  -0.02   0.03
    50   1     0.04   0.15  -0.10     0.01   0.13  -0.08     0.01  -0.05   0.02
    51   6     0.02  -0.10   0.01     0.03  -0.08  -0.06    -0.01   0.08  -0.05
    52   1     0.01  -0.08   0.01     0.00  -0.10  -0.06    -0.04   0.09  -0.05
    53   6    -0.05   0.01   0.02     0.00   0.05   0.00    -0.03   0.02   0.03
    54   1    -0.07   0.02   0.00     0.02   0.05   0.00    -0.04   0.03   0.02
    55   6     0.06   0.04   0.01    -0.02  -0.01  -0.01     0.04   0.03   0.01
    56   1     0.10  -0.01  -0.07    -0.03   0.01  -0.00     0.07  -0.01  -0.05
    57   1     0.10   0.09   0.03    -0.04  -0.03  -0.00     0.07   0.08   0.04
    58   1     0.07   0.09   0.05    -0.01  -0.02  -0.02     0.05   0.07   0.04
    59   6    -0.03  -0.03  -0.07     0.00   0.06   0.05     0.01  -0.17  -0.07
    60   1    -0.29   0.01  -0.05     0.10   0.02   0.06    -0.03  -0.10  -0.12
    61   1    -0.06   0.14  -0.02     0.03   0.00   0.05     0.01  -0.23  -0.09
    62   1    -0.01  -0.33  -0.17    -0.00   0.19   0.07     0.01  -0.22  -0.10
    63   6    -0.09   0.06   0.05     0.07  -0.01  -0.03     0.01   0.02  -0.00
    64   1    -0.07   0.00   0.10     0.08   0.05   0.03     0.03   0.02   0.08
    65   1    -0.16   0.08   0.08     0.08  -0.02  -0.04    -0.03   0.02   0.00
    66   1    -0.05   0.05   0.03     0.14  -0.02  -0.06     0.09   0.00  -0.04
    67   6     0.05  -0.15   0.00     0.01  -0.11   0.04    -0.06   0.19   0.01
    68   1     0.07  -0.19  -0.00    -0.02  -0.07   0.05    -0.05   0.17   0.01
    69   1     0.06  -0.17   0.00     0.00  -0.09   0.03    -0.12   0.33   0.03
    70   1     0.04  -0.12  -0.04     0.02  -0.14   0.09    -0.16   0.07   0.05
    71   6     0.00  -0.00  -0.02     0.01  -0.01   0.15     0.00  -0.01   0.07
    72   1    -0.02  -0.02  -0.01     0.06  -0.00   0.15     0.06   0.01   0.05
    73   1     0.04   0.03  -0.01    -0.09  -0.05   0.11    -0.10  -0.07   0.03
    74   1     0.01  -0.02  -0.08    -0.00   0.01   0.26    -0.01   0.02   0.20
                     31                     32                     33
                      A                      A                      A
 Frequencies --    307.0344               315.3824               318.7641
 Red. masses --      3.5285                 3.2949                 3.7490
 Frc consts  --      0.1960                 0.1931                 0.2244
 IR Inten    --      0.7456                 2.3148                19.1478
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   8    -0.07   0.03   0.00     0.16   0.00   0.01     0.07  -0.05  -0.07
     2   1    -0.02   0.01  -0.06     0.12  -0.01   0.09     0.03  -0.01  -0.06
     3   8     0.07  -0.03   0.00     0.04  -0.02  -0.01     0.15  -0.15  -0.06
     4   1     0.07  -0.02   0.00     0.04  -0.06  -0.00     0.24  -0.21  -0.06
     5   8     0.03   0.06  -0.05     0.05   0.05   0.02    -0.07  -0.02  -0.04
     6   8    -0.01  -0.01  -0.00    -0.04  -0.03   0.00    -0.02   0.03   0.05
     7   8     0.04  -0.05   0.00     0.06   0.03  -0.02    -0.04   0.05  -0.06
     8   1     0.05  -0.01   0.00     0.13   0.03   0.07    -0.02   0.04  -0.04
     9   8    -0.08   0.07  -0.02    -0.13  -0.07   0.10    -0.04   0.00   0.07
    10   8    -0.01   0.01  -0.10    -0.02  -0.00   0.01    -0.04  -0.01  -0.06
    11   8    -0.02  -0.05   0.13     0.01  -0.01   0.02    -0.06   0.01  -0.01
    12   8     0.02  -0.01  -0.04     0.04  -0.02   0.01    -0.07   0.02   0.11
    13   7     0.01  -0.01   0.04    -0.03   0.04  -0.02    -0.05   0.01   0.03
    14   6    -0.07  -0.07  -0.07    -0.03  -0.01  -0.05     0.05  -0.01   0.07
    15   1    -0.07   0.02  -0.15     0.01   0.03  -0.14     0.05  -0.11   0.18
    16   1    -0.13  -0.14  -0.09    -0.12  -0.05  -0.06     0.17   0.07   0.09
    17   6    -0.01  -0.01  -0.01    -0.00   0.01   0.04    -0.02  -0.01  -0.01
    18   6    -0.01  -0.08   0.04    -0.11  -0.08  -0.05     0.03   0.06   0.05
    19   1     0.05  -0.18  -0.02    -0.01  -0.23  -0.13    -0.03   0.16   0.12
    20   1    -0.11  -0.12   0.07    -0.26  -0.13   0.01     0.13   0.10   0.03
    21   6    -0.06   0.01   0.08    -0.01   0.01   0.01    -0.05   0.01   0.01
    22   1    -0.13  -0.00   0.06    -0.00  -0.01  -0.01    -0.05   0.02   0.02
    23   6     0.02   0.00  -0.03     0.04   0.00   0.02     0.00   0.03   0.01
    24   6    -0.01  -0.01   0.02    -0.00   0.00  -0.01    -0.03  -0.00   0.04
    25   1    -0.03  -0.02   0.02     0.03   0.03  -0.02     0.01  -0.13   0.05
    26   1    -0.01  -0.01   0.03    -0.02  -0.01  -0.05    -0.04   0.05   0.13
    27   6    -0.05   0.03   0.00     0.04   0.02   0.01     0.02   0.01   0.01
    28   6    -0.04  -0.02  -0.02     0.03   0.01   0.02     0.01   0.01  -0.01
    29   6     0.00  -0.04  -0.06    -0.02   0.06   0.05    -0.02  -0.00  -0.03
    30   1     0.04  -0.10  -0.08     0.01   0.04   0.04    -0.02   0.02  -0.02
    31   6    -0.02   0.00   0.00     0.00   0.03   0.04    -0.04  -0.00  -0.02
    32   1    -0.01  -0.00   0.01     0.01   0.02   0.05    -0.04   0.01  -0.04
    33   6     0.03  -0.02  -0.02     0.02  -0.01   0.02     0.09   0.02  -0.02
    34   6    -0.05   0.05  -0.01     0.01  -0.01   0.03     0.04   0.01   0.04
    35   1    -0.06   0.02  -0.02     0.01  -0.03   0.02     0.04   0.00   0.04
    36   6     0.02   0.03  -0.12    -0.08   0.09  -0.04    -0.02  -0.02   0.01
    37   1     0.09   0.20  -0.17    -0.11   0.22  -0.06    -0.01  -0.05   0.01
    38   1    -0.05  -0.06  -0.27    -0.12   0.03  -0.16    -0.03  -0.01   0.03
    39   6     0.04   0.00   0.02    -0.02  -0.01  -0.01    -0.07   0.04  -0.12
    40   1     0.03   0.02   0.07    -0.01   0.00  -0.06    -0.03   0.08  -0.36
    41   1     0.09   0.02   0.01    -0.06  -0.02  -0.00    -0.32   0.05  -0.09
    42   6     0.03   0.01   0.06    -0.05   0.02  -0.02    -0.02  -0.02   0.02
    43   1     0.02   0.01   0.12    -0.09  -0.03  -0.03    -0.02  -0.01   0.04
    44   6     0.01   0.02  -0.02     0.00  -0.02   0.03     0.05  -0.01   0.01
    45   1    -0.00   0.02  -0.01    -0.00  -0.00   0.03     0.05  -0.04   0.01
    46   6     0.02  -0.04   0.01    -0.02  -0.00  -0.02    -0.02  -0.02   0.00
    47   1     0.02  -0.12   0.06     0.00  -0.02  -0.02    -0.07   0.01   0.01
    48   6     0.06  -0.02   0.00     0.04   0.01  -0.02     0.11  -0.01  -0.01
    49   1     0.06  -0.01   0.03     0.02  -0.01  -0.06     0.06   0.01  -0.02
    50   1     0.07  -0.06   0.01     0.04   0.06  -0.02     0.09   0.01  -0.01
    51   6    -0.01  -0.01  -0.00    -0.00  -0.02   0.02    -0.03   0.02   0.05
    52   1     0.00  -0.00  -0.00    -0.01  -0.04   0.02    -0.02   0.05   0.05
    53   6    -0.05  -0.02  -0.01     0.01   0.05   0.04    -0.03   0.01  -0.01
    54   1    -0.12  -0.03  -0.04     0.03   0.07   0.04    -0.05   0.01  -0.02
    55   6     0.11   0.09   0.06    -0.01   0.01   0.01     0.03   0.01  -0.00
    56   1     0.15   0.08  -0.13    -0.03   0.04  -0.01     0.07  -0.06  -0.03
    57   1     0.13   0.11   0.05    -0.04  -0.02   0.00     0.07   0.06   0.04
    58   1     0.20   0.22   0.17     0.01   0.02   0.02     0.02   0.02   0.00
    59   6    -0.00   0.12   0.06    -0.01  -0.07  -0.03    -0.02  -0.01  -0.01
    60   1     0.08   0.05   0.09     0.03   0.02  -0.10    -0.03   0.05  -0.05
    61   1    -0.00   0.13   0.06     0.03  -0.21  -0.07    -0.00  -0.07  -0.03
    62   1    -0.01   0.22   0.10    -0.01  -0.00  -0.05    -0.02  -0.01  -0.03
    63   6     0.02  -0.02  -0.03    -0.01   0.01   0.00     0.06   0.01  -0.02
    64   1     0.06  -0.06   0.08    -0.01   0.02  -0.01     0.08   0.06   0.10
    65   1    -0.07  -0.00  -0.01     0.01   0.01  -0.00     0.04   0.00  -0.03
    66   1     0.12  -0.02  -0.08    -0.01   0.00   0.00     0.17  -0.01  -0.08
    67   6    -0.00  -0.01   0.00     0.01  -0.03   0.00     0.02  -0.00  -0.03
    68   1    -0.00   0.00   0.00    -0.01  -0.02   0.01     0.06  -0.06  -0.04
    69   1     0.00  -0.01   0.00     0.03  -0.08  -0.01     0.04  -0.04  -0.02
    70   1     0.01  -0.01   0.01     0.05  -0.01   0.01     0.01   0.05  -0.10
    71   6     0.01  -0.01   0.07    -0.01  -0.00  -0.15    -0.00   0.00   0.06
    72   1     0.01  -0.04   0.16    -0.15  -0.07  -0.03     0.06   0.05  -0.04
    73   1     0.01   0.08   0.08     0.21   0.22  -0.07    -0.08  -0.14   0.03
    74   1     0.00  -0.01   0.02     0.04  -0.09  -0.45    -0.03   0.04   0.20
                     34                     35                     36
                      A                      A                      A
 Frequencies --    325.0134               340.6421               344.8494
 Red. masses --      3.3783                 3.3693                 3.1779
 Frc consts  --      0.2103                 0.2303                 0.2227
 IR Inten    --      8.3872                 0.7693                 3.8305
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   8    -0.01  -0.03  -0.04    -0.11   0.02   0.04     0.02   0.02   0.04
     2   1    -0.04  -0.01  -0.01    -0.09   0.03   0.00     0.00   0.00   0.09
     3   8    -0.07   0.05   0.02     0.06  -0.02   0.01     0.01   0.04  -0.02
     4   1    -0.10   0.04   0.03     0.06   0.02  -0.00    -0.04  -0.05   0.01
     5   8     0.09   0.02   0.06    -0.01   0.04  -0.07     0.01   0.00   0.01
     6   8     0.01  -0.01   0.08     0.01  -0.01  -0.04     0.00   0.02  -0.10
     7   8    -0.08  -0.00  -0.02    -0.07   0.02   0.09    -0.03   0.01   0.01
     8   1    -0.11  -0.03  -0.05    -0.14  -0.03   0.02    -0.06  -0.00  -0.02
     9   8     0.03  -0.00  -0.04     0.08   0.04   0.03     0.03   0.05  -0.08
    10   8    -0.00  -0.04  -0.10     0.02  -0.08  -0.06     0.00  -0.03  -0.01
    11   8    -0.06   0.01   0.02    -0.02   0.02  -0.03     0.00   0.01  -0.01
    12   8     0.09  -0.04   0.00    -0.02  -0.01  -0.09     0.02   0.06   0.14
    13   7     0.04  -0.00  -0.03    -0.04   0.00   0.01     0.03  -0.01  -0.02
    14   6     0.04  -0.02   0.07     0.10   0.04   0.11     0.01  -0.00   0.02
    15   1     0.03  -0.11   0.19     0.09  -0.09   0.25     0.01  -0.02   0.04
    16   1     0.14   0.07   0.11     0.20   0.17   0.15     0.02   0.03   0.03
    17   6    -0.01  -0.00   0.04    -0.02   0.01   0.01     0.01   0.02  -0.01
    18   6     0.02   0.13  -0.05    -0.09  -0.10  -0.01     0.01  -0.04  -0.03
    19   1    -0.07   0.28   0.01     0.01  -0.25  -0.06     0.04  -0.09  -0.06
    20   1     0.18   0.19  -0.11    -0.25  -0.15   0.04    -0.05  -0.06  -0.01
    21   6    -0.06   0.00   0.03    -0.01   0.00  -0.01     0.00   0.00  -0.00
    22   1    -0.05  -0.00   0.02     0.02   0.00  -0.01     0.01  -0.00  -0.01
    23   6     0.06  -0.01   0.05    -0.02   0.01  -0.07     0.02  -0.05   0.08
    24   6    -0.03   0.00  -0.04     0.02  -0.01   0.01     0.03  -0.11   0.04
    25   1     0.00   0.10  -0.06    -0.01  -0.00   0.02    -0.01  -0.22   0.06
    26   1    -0.07  -0.04  -0.12     0.02   0.00   0.02     0.13  -0.10   0.12
    27   6     0.00  -0.02  -0.03    -0.00  -0.00   0.02    -0.00  -0.01  -0.01
    28   6    -0.02  -0.02   0.00     0.02   0.03   0.03    -0.01  -0.00   0.02
    29   6    -0.04  -0.00   0.04    -0.04   0.04   0.04    -0.01   0.03   0.02
    30   1     0.00  -0.05   0.03    -0.07   0.07   0.04    -0.02   0.02   0.02
    31   6     0.05  -0.01   0.01    -0.04   0.01   0.01     0.02   0.01  -0.00
    32   1     0.04  -0.02   0.03    -0.04   0.00   0.03     0.01   0.00   0.01
    33   6    -0.02   0.00   0.06     0.01  -0.01  -0.05    -0.01  -0.11   0.05
    34   6    -0.01  -0.01  -0.02     0.03   0.00   0.06    -0.03   0.00  -0.03
    35   1    -0.01  -0.01  -0.02     0.03   0.02   0.07    -0.02  -0.02  -0.04
    36   6    -0.06   0.05  -0.06    -0.05   0.01   0.06    -0.03   0.03  -0.00
    37   1    -0.07   0.18  -0.08    -0.09  -0.06   0.09    -0.05   0.06  -0.00
    38   1    -0.10  -0.02  -0.18    -0.03   0.05   0.12    -0.05   0.02  -0.03
    39   6    -0.02  -0.01   0.04     0.08   0.01   0.03    -0.09  -0.14  -0.03
    40   1    -0.03   0.00   0.05     0.06   0.00   0.18    -0.05  -0.16  -0.23
    41   1    -0.00  -0.06   0.04     0.23   0.04   0.01    -0.29  -0.16  -0.00
    42   6    -0.04  -0.00   0.01    -0.03  -0.00  -0.02    -0.02   0.00  -0.01
    43   1    -0.07  -0.04   0.05    -0.05  -0.03  -0.02    -0.04  -0.02  -0.01
    44   6    -0.01   0.01   0.03    -0.01   0.00   0.01    -0.02  -0.02   0.03
    45   1     0.02   0.04   0.03    -0.08  -0.03   0.02     0.02  -0.00   0.03
    46   6     0.01  -0.03  -0.02     0.01  -0.01  -0.03    -0.00  -0.01  -0.01
    47   1    -0.04   0.00  -0.01    -0.06   0.07  -0.03    -0.01   0.01  -0.01
    48   6    -0.06   0.03  -0.00     0.06  -0.04   0.02     0.03  -0.02  -0.12
    49   1    -0.05  -0.00  -0.05     0.07  -0.00   0.09     0.05  -0.15  -0.35
    50   1    -0.06   0.08  -0.01     0.06  -0.12   0.03     0.09   0.22  -0.16
    51   6    -0.03  -0.02   0.04     0.02  -0.01  -0.02     0.03   0.01  -0.06
    52   1    -0.09   0.00   0.05     0.03  -0.04  -0.02     0.09  -0.02  -0.07
    53   6    -0.05   0.00   0.03    -0.01   0.02   0.02     0.00   0.02   0.02
    54   1    -0.05   0.02   0.02     0.02   0.03   0.04     0.02   0.02   0.03
    55   6     0.05   0.04   0.02    -0.01  -0.00  -0.01    -0.01  -0.00  -0.00
    56   1     0.10  -0.03  -0.06     0.00  -0.02  -0.00    -0.01   0.00   0.01
    57   1     0.10   0.09   0.05     0.00   0.01   0.01    -0.01  -0.00   0.00
    58   1     0.06   0.07   0.04    -0.01  -0.02  -0.02    -0.01  -0.01  -0.01
    59   6     0.01   0.01   0.02    -0.00   0.01  -0.04     0.02   0.08   0.04
    60   1     0.01  -0.04   0.06    -0.06   0.06  -0.06     0.04  -0.02   0.11
    61   1     0.01   0.06   0.04    -0.02   0.00  -0.05     0.02   0.17   0.08
    62   1     0.01   0.01   0.03     0.00  -0.08  -0.05     0.02   0.11   0.07
    63   6     0.11  -0.03  -0.05     0.14  -0.04  -0.06     0.04  -0.01  -0.02
    64   1     0.14   0.03   0.08     0.15   0.06   0.04     0.04   0.02   0.00
    65   1     0.09  -0.03  -0.06     0.17  -0.06  -0.09     0.05  -0.02  -0.03
    66   1     0.25  -0.05  -0.13     0.24  -0.05  -0.11     0.06  -0.02  -0.03
    67   6     0.04  -0.08  -0.03    -0.02   0.02   0.02    -0.07   0.10   0.04
    68   1     0.10  -0.18  -0.05    -0.04   0.06   0.03    -0.12   0.22   0.06
    69   1     0.06  -0.10  -0.02    -0.03   0.04   0.02    -0.09   0.16   0.05
    70   1     0.01  -0.01  -0.14    -0.01  -0.02   0.07    -0.06  -0.01   0.18
    71   6    -0.01   0.03  -0.10    -0.03  -0.01  -0.05    -0.01  -0.01   0.01
    72   1     0.01   0.07  -0.25    -0.06  -0.04   0.02    -0.02  -0.03   0.07
    73   1    -0.03  -0.14  -0.10     0.08   0.10  -0.01    -0.02   0.06   0.00
    74   1    -0.02   0.04   0.01    -0.02  -0.02  -0.21     0.00  -0.02  -0.01
                     37                     38                     39
                      A                      A                      A
 Frequencies --    352.4536               358.9120               368.9268
 Red. masses --      4.0387                 4.3821                 4.2883
 Frc consts  --      0.2956                 0.3326                 0.3439
 IR Inten    --     11.0597                 4.0907                10.6748
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   8    -0.05   0.15  -0.02    -0.01   0.09   0.19    -0.03  -0.14  -0.16
     2   1     0.03   0.11  -0.10     0.04  -0.03   0.29    -0.05  -0.02  -0.32
     3   8    -0.04  -0.00  -0.01     0.12  -0.09  -0.03     0.07   0.01  -0.00
     4   1    -0.02  -0.02  -0.01     0.17  -0.12  -0.03     0.02  -0.00   0.01
     5   8    -0.01  -0.07   0.06    -0.05  -0.02  -0.02     0.00   0.04  -0.07
     6   8     0.02   0.03   0.08    -0.05   0.01   0.10    -0.01   0.07   0.05
     7   8     0.12  -0.03   0.15    -0.03  -0.00  -0.03     0.17  -0.04   0.09
     8   1     0.11  -0.04   0.13    -0.04  -0.01  -0.04     0.17   0.04   0.06
     9   8    -0.05  -0.08  -0.04     0.01  -0.04  -0.17    -0.02   0.05   0.01
    10   8     0.02  -0.02  -0.02     0.04  -0.02   0.03     0.04   0.02   0.02
    11   8    -0.05  -0.07   0.03     0.09   0.01   0.01     0.04  -0.01   0.01
    12   8     0.02   0.01   0.07    -0.04   0.03   0.01     0.01   0.04  -0.01
    13   7     0.03   0.03  -0.03     0.01  -0.03  -0.03    -0.01  -0.02   0.04
    14   6     0.09   0.08  -0.01    -0.03   0.00  -0.03     0.02   0.04  -0.03
    15   1     0.09   0.02   0.05    -0.03   0.03  -0.05     0.03   0.05  -0.05
    16   1     0.15   0.11  -0.00    -0.09   0.01  -0.01    -0.01   0.04  -0.02
    17   6    -0.01  -0.01  -0.02    -0.02   0.00   0.02    -0.05  -0.00   0.02
    18   6     0.01  -0.10  -0.04     0.04   0.00  -0.02    -0.04   0.10   0.03
    19   1     0.09  -0.24  -0.12     0.00   0.06   0.00    -0.11   0.21   0.09
    20   1    -0.15  -0.15   0.00     0.10   0.02  -0.05     0.08   0.15  -0.02
    21   6    -0.09   0.02  -0.01     0.08   0.01  -0.02     0.03   0.01  -0.02
    22   1    -0.17   0.01  -0.02     0.11  -0.02  -0.04     0.04  -0.03  -0.04
    23   6     0.01  -0.01   0.06    -0.04  -0.01  -0.01    -0.02  -0.07  -0.02
    24   6    -0.05   0.00  -0.02    -0.07   0.04  -0.05    -0.11  -0.08  -0.03
    25   1    -0.03   0.02  -0.03    -0.02   0.15  -0.08    -0.12   0.03  -0.05
    26   1    -0.06  -0.00  -0.04    -0.12  -0.01  -0.15    -0.08  -0.13  -0.11
    27   6     0.03   0.08  -0.07    -0.02  -0.04   0.00    -0.00  -0.01   0.02
    28   6     0.04   0.07  -0.05    -0.02  -0.03   0.02     0.04   0.02   0.01
    29   6    -0.02  -0.01  -0.04    -0.02   0.05   0.09    -0.03  -0.00   0.04
    30   1    -0.04   0.08  -0.01    -0.04   0.03   0.08    -0.05   0.02   0.05
    31   6     0.02   0.01  -0.00    -0.00  -0.02  -0.01    -0.03  -0.02   0.01
    32   1     0.05   0.02  -0.01    -0.04  -0.03  -0.01    -0.03  -0.02   0.02
    33   6    -0.00   0.01   0.04     0.02  -0.01  -0.02    -0.02  -0.12   0.00
    34   6     0.00  -0.02  -0.08    -0.05  -0.05  -0.13    -0.02   0.03   0.02
    35   1    -0.01  -0.04  -0.08    -0.02  -0.07  -0.17    -0.00   0.02   0.00
    36   6     0.03  -0.06   0.08    -0.06   0.09   0.02     0.00   0.01   0.06
    37   1     0.03  -0.28   0.13    -0.12   0.15   0.02    -0.03  -0.09   0.09
    38   1     0.10   0.04   0.27    -0.04   0.06  -0.04     0.08   0.05   0.13
    39   6    -0.06   0.00  -0.01    -0.01   0.03   0.03    -0.02  -0.09   0.10
    40   1    -0.05   0.04  -0.09    -0.03   0.09   0.11    -0.05  -0.02   0.27
    41   1    -0.13  -0.03  -0.00     0.08   0.01   0.02     0.17  -0.12   0.08
    42   6    -0.02   0.03  -0.00    -0.02   0.04  -0.05    -0.00   0.04  -0.04
    43   1     0.02   0.09   0.02    -0.06  -0.03  -0.09    -0.00   0.04  -0.07
    44   6     0.02  -0.01  -0.03    -0.02  -0.00  -0.06    -0.03  -0.01   0.00
    45   1     0.08   0.03  -0.04    -0.00   0.08  -0.07    -0.06  -0.01   0.00
    46   6     0.01   0.04  -0.02     0.01   0.01  -0.04     0.02   0.05  -0.03
    47   1    -0.03   0.08  -0.01     0.05   0.01  -0.06     0.04   0.06  -0.04
    48   6    -0.03   0.02  -0.00     0.09  -0.02   0.01     0.07  -0.08  -0.05
    49   1    -0.04   0.01  -0.03     0.08  -0.00   0.02     0.12  -0.14  -0.13
    50   1    -0.05   0.07  -0.00     0.09  -0.03   0.01     0.12  -0.01  -0.07
    51   6    -0.05   0.01   0.02    -0.08   0.01   0.06    -0.11   0.00   0.02
    52   1    -0.09   0.07   0.04    -0.15   0.04   0.07    -0.17   0.02   0.03
    53   6    -0.05   0.02  -0.10     0.04   0.03   0.07     0.01  -0.00   0.01
    54   1    -0.09   0.03  -0.13     0.10   0.06   0.09     0.04   0.03   0.01
    55   6     0.03   0.01  -0.02    -0.03  -0.00   0.01    -0.01   0.00   0.00
    56   1     0.05   0.01  -0.13    -0.08   0.07   0.08    -0.04   0.05   0.01
    57   1     0.04   0.01  -0.02    -0.08  -0.07  -0.03    -0.04  -0.03  -0.03
    58   1     0.08   0.07   0.04    -0.03  -0.03  -0.01    -0.00   0.00   0.00
    59   6     0.01  -0.06   0.00     0.04   0.02   0.05    -0.02   0.05   0.02
    60   1     0.07  -0.10   0.02     0.12  -0.16   0.16    -0.02   0.05   0.03
    61   1     0.01  -0.07   0.00     0.01   0.15   0.10    -0.01   0.06   0.03
    62   1     0.01   0.00   0.04     0.03   0.11   0.13    -0.02   0.06   0.02
    63   6     0.05  -0.01  -0.02     0.00  -0.02  -0.01    -0.02  -0.00   0.01
    64   1     0.05   0.02   0.01    -0.01  -0.02  -0.07    -0.03  -0.04  -0.05
    65   1     0.06  -0.01  -0.03     0.03  -0.03  -0.01    -0.02   0.01   0.02
    66   1     0.08  -0.01  -0.03    -0.05  -0.01   0.02    -0.08   0.01   0.04
    67   6     0.03  -0.03  -0.03     0.04  -0.06  -0.04    -0.00   0.03  -0.02
    68   1     0.09  -0.14  -0.05     0.10  -0.17  -0.06     0.05  -0.03  -0.04
    69   1     0.04  -0.04  -0.02     0.08  -0.14  -0.04     0.00   0.04  -0.01
    70   1    -0.01   0.03  -0.14     0.04   0.05  -0.17    -0.04   0.06  -0.09
    71   6    -0.01  -0.01   0.03     0.00  -0.01   0.01    -0.01   0.03  -0.07
    72   1    -0.04  -0.06   0.19     0.04  -0.00   0.01    -0.01   0.07  -0.23
    73   1    -0.03   0.17   0.02    -0.06  -0.04  -0.01     0.09  -0.11  -0.04
    74   1     0.02  -0.04  -0.04    -0.01   0.00   0.08    -0.01   0.04  -0.08
                     40                     41                     42
                      A                      A                      A
 Frequencies --    372.9824               389.6751               419.0312
 Red. masses --      4.6153                 3.7555                 4.1548
 Frc consts  --      0.3783                 0.3360                 0.4298
 IR Inten    --     30.0928                29.5592                 3.1409
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   8    -0.11  -0.09  -0.13    -0.13  -0.02   0.02     0.01  -0.08   0.14
     2   1    -0.15   0.03  -0.25     0.03  -0.05  -0.18     0.02  -0.12   0.17
     3   8     0.01  -0.04  -0.02    -0.00  -0.02  -0.00    -0.01  -0.02  -0.00
     4   1     0.06  -0.07  -0.02     0.02  -0.03  -0.00     0.03  -0.04  -0.00
     5   8    -0.05  -0.06   0.05    -0.01  -0.02   0.02    -0.00  -0.02  -0.01
     6   8    -0.02  -0.07  -0.08    -0.01  -0.01  -0.02     0.06  -0.01  -0.05
     7   8     0.05  -0.10   0.22     0.20   0.03  -0.05     0.05  -0.05  -0.08
     8   1     0.01  -0.12   0.17     0.26   0.18  -0.03     0.09  -0.00  -0.04
     9   8    -0.00  -0.04  -0.03    -0.11  -0.01  -0.07    -0.08   0.05  -0.00
    10   8    -0.01  -0.07   0.03    -0.06   0.07  -0.04     0.10   0.06  -0.02
    11   8     0.05   0.01   0.04    -0.02   0.06  -0.09    -0.13  -0.07   0.01
    12   8    -0.05  -0.00   0.05    -0.02  -0.00   0.00    -0.00  -0.02   0.01
    13   7     0.02  -0.03   0.00     0.02  -0.04  -0.01     0.04  -0.10  -0.00
    14   6    -0.06  -0.01  -0.07     0.09  -0.05   0.18     0.04   0.07  -0.06
    15   1    -0.02   0.03  -0.17     0.07  -0.20   0.35     0.01   0.12  -0.06
    16   1    -0.15  -0.04  -0.08     0.26   0.06   0.21    -0.05   0.10  -0.03
    17   6     0.04   0.02   0.01     0.02  -0.00   0.00    -0.02  -0.01  -0.01
    18   6     0.04   0.07  -0.00    -0.04  -0.02  -0.03    -0.01   0.03  -0.03
    19   1    -0.02   0.15   0.05    -0.01  -0.06  -0.04    -0.06   0.10   0.01
    20   1     0.13   0.10  -0.05    -0.08  -0.03  -0.05     0.07   0.07  -0.09
    21   6     0.03   0.03  -0.00     0.03  -0.03   0.02    -0.12  -0.03   0.00
    22   1     0.03  -0.00  -0.03     0.10   0.03   0.07    -0.11  -0.12  -0.06
    23   6    -0.01   0.05   0.01    -0.01   0.02   0.00     0.02   0.04  -0.00
    24   6     0.12   0.06   0.02     0.04   0.04  -0.00     0.04   0.02   0.03
    25   1     0.15  -0.03   0.03     0.06   0.03  -0.01     0.00  -0.06   0.05
    26   1     0.09   0.10   0.08     0.03   0.04  -0.01     0.01   0.08   0.11
    27   6    -0.02  -0.02  -0.01     0.00  -0.02   0.02     0.02  -0.11   0.06
    28   6    -0.01   0.01   0.03     0.04   0.01   0.05     0.04  -0.07  -0.01
    29   6    -0.01   0.08   0.07     0.03  -0.01  -0.00    -0.06   0.01   0.04
    30   1    -0.01   0.06   0.06     0.04  -0.05  -0.01    -0.12   0.06   0.05
    31   6     0.02  -0.02   0.00     0.01  -0.02   0.00    -0.00  -0.06  -0.02
    32   1    -0.02  -0.02  -0.01    -0.02  -0.03   0.00    -0.04  -0.09   0.00
    33   6     0.03   0.09  -0.02    -0.00   0.03  -0.00     0.02   0.07  -0.01
    34   6    -0.01  -0.01  -0.04    -0.03  -0.02  -0.05     0.01  -0.03   0.04
    35   1    -0.01  -0.01  -0.04    -0.01  -0.08  -0.11     0.05  -0.07  -0.02
    36   6    -0.10   0.11  -0.02    -0.01  -0.01  -0.05    -0.02   0.00   0.10
    37   1    -0.15   0.23  -0.03     0.02   0.15  -0.09    -0.09  -0.25   0.18
    38   1    -0.12   0.05  -0.13    -0.11  -0.08  -0.17     0.14   0.12   0.31
    39   6     0.03   0.07  -0.10     0.01   0.03  -0.02     0.04   0.06  -0.04
    40   1     0.06  -0.01  -0.25     0.01  -0.00  -0.06     0.05   0.03  -0.07
    41   1    -0.13   0.09  -0.08    -0.03   0.03  -0.02    -0.01   0.08  -0.04
    42   6    -0.06   0.03  -0.04     0.03  -0.08   0.05    -0.05   0.09  -0.06
    43   1    -0.11  -0.03  -0.08     0.01  -0.10   0.07    -0.04   0.11  -0.04
    44   6     0.01   0.02  -0.02     0.00   0.00  -0.02    -0.01  -0.00   0.03
    45   1     0.02   0.04  -0.03     0.01   0.03  -0.02    -0.00  -0.05   0.03
    46   6    -0.04  -0.02  -0.05    -0.01  -0.03   0.08     0.07   0.10  -0.07
    47   1    -0.00  -0.04  -0.06    -0.07   0.03   0.08     0.09   0.11  -0.09
    48   6    -0.01   0.05   0.03    -0.01   0.02   0.01    -0.02   0.05   0.03
    49   1    -0.05   0.10   0.07    -0.02   0.04   0.03    -0.04   0.08   0.08
    50   1    -0.04   0.01   0.04    -0.02   0.00   0.02    -0.04  -0.00   0.04
    51   6     0.11  -0.01  -0.01     0.03   0.01   0.00     0.04  -0.02  -0.03
    52   1     0.17  -0.06  -0.03     0.05  -0.01  -0.00     0.07  -0.05  -0.04
    53   6     0.01   0.03   0.04     0.03  -0.02   0.05    -0.06  -0.01   0.02
    54   1     0.05   0.06   0.04     0.03  -0.04   0.07    -0.05   0.06  -0.02
    55   6    -0.00   0.03   0.03    -0.04  -0.03  -0.03     0.03  -0.00  -0.03
    56   1    -0.03   0.08   0.03    -0.03  -0.07   0.07     0.09  -0.06  -0.18
    57   1    -0.03  -0.01  -0.00    -0.02  -0.01   0.01     0.08   0.06   0.01
    58   1     0.02   0.05   0.05    -0.10  -0.11  -0.11     0.08   0.08   0.04
    59   6    -0.01  -0.04   0.01     0.00   0.05   0.05    -0.01   0.09   0.03
    60   1     0.01  -0.06   0.02     0.11  -0.06   0.10     0.06   0.04   0.06
    61   1    -0.02  -0.01   0.01     0.01   0.08   0.07    -0.00   0.10   0.04
    62   1    -0.01  -0.03   0.03    -0.01   0.20   0.11    -0.02   0.18   0.07
    63   6     0.04  -0.02  -0.02    -0.05   0.05   0.03    -0.02  -0.01  -0.00
    64   1     0.03   0.07  -0.03    -0.03   0.01   0.09    -0.01  -0.13  -0.08
    65   1     0.12  -0.06  -0.06    -0.11   0.07   0.06    -0.07   0.02   0.04
    66   1     0.05  -0.01  -0.02     0.00   0.03   0.01    -0.10  -0.01   0.04
    67   6    -0.01  -0.02   0.03    -0.00   0.00   0.00    -0.01   0.02   0.02
    68   1    -0.08   0.09   0.05    -0.02   0.03   0.01    -0.04   0.06   0.03
    69   1    -0.01  -0.03   0.01    -0.00  -0.00  -0.00    -0.04   0.08   0.01
    70   1     0.05  -0.06   0.13     0.02  -0.00   0.03    -0.02  -0.05   0.08
    71   6     0.02   0.03   0.00    -0.02   0.01  -0.06    -0.01   0.01  -0.06
    72   1     0.02   0.04  -0.05    -0.03   0.01  -0.07     0.00   0.03  -0.13
    73   1    -0.00  -0.03  -0.01     0.04   0.02  -0.04     0.04  -0.05  -0.05
    74   1     0.02   0.03   0.05    -0.02   0.01  -0.12    -0.02   0.02  -0.07
                     43                     44                     45
                      A                      A                      A
 Frequencies --    423.4432               437.3021               456.5925
 Red. masses --      4.1585                 4.6186                 3.6998
 Frc consts  --      0.4393                 0.5204                 0.4545
 IR Inten    --      3.6382                 6.9095                 2.7506
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   8    -0.00  -0.02   0.05     0.03   0.06  -0.05     0.04  -0.06   0.04
     2   1    -0.00  -0.03   0.07     0.10  -0.01  -0.05    -0.08   0.02   0.12
     3   8    -0.04   0.02   0.01     0.08  -0.04  -0.01     0.02  -0.01  -0.00
     4   1    -0.05   0.04   0.00     0.08  -0.08   0.00     0.02  -0.01  -0.01
     5   8     0.01  -0.02  -0.04     0.02   0.11   0.15    -0.02  -0.00   0.05
     6   8     0.01   0.01   0.02     0.00  -0.01  -0.07    -0.04   0.02  -0.01
     7   8     0.03   0.00  -0.04     0.02  -0.10  -0.07     0.01   0.18   0.04
     8   1     0.06   0.01  -0.01     0.02  -0.05  -0.08     0.02   0.14   0.07
     9   8    -0.04   0.04   0.03     0.01  -0.07  -0.08     0.02  -0.02  -0.10
    10   8    -0.12  -0.12   0.16     0.02   0.02   0.04    -0.05  -0.10   0.02
    11   8     0.03   0.09   0.11    -0.03   0.00   0.05    -0.07  -0.03  -0.00
    12   8     0.02  -0.01   0.02     0.01  -0.03  -0.15    -0.02   0.00  -0.06
    13   7     0.02  -0.04  -0.01    -0.12   0.07   0.03     0.01  -0.03   0.08
    14   6     0.03   0.03   0.02     0.04  -0.00   0.04    -0.04   0.07  -0.06
    15   1     0.07  -0.22   0.21    -0.02  -0.16   0.31     0.03   0.19  -0.30
    16   1     0.17   0.25   0.11     0.26   0.20   0.11    -0.24  -0.09  -0.11
    17   6    -0.00  -0.01  -0.04     0.01  -0.01   0.11     0.02  -0.02   0.02
    18   6    -0.00  -0.03  -0.03    -0.04   0.04   0.09    -0.08   0.05   0.06
    19   1     0.02  -0.05  -0.04    -0.07   0.10   0.17    -0.11   0.09   0.08
    20   1    -0.03  -0.03  -0.04     0.04   0.06   0.11    -0.02   0.07   0.03
    21   6     0.08   0.00  -0.05    -0.02  -0.00  -0.04    -0.06  -0.02   0.03
    22   1     0.11  -0.08  -0.11    -0.02  -0.05  -0.08    -0.08  -0.02   0.03
    23   6     0.03  -0.01  -0.00    -0.07   0.05   0.02    -0.05  -0.00   0.00
    24   6    -0.02   0.01  -0.00     0.07  -0.01   0.01     0.06   0.05  -0.02
    25   1    -0.03   0.00   0.00     0.12   0.01  -0.01     0.17   0.16  -0.06
    26   1    -0.01   0.01   0.01     0.04  -0.03  -0.04     0.04  -0.02  -0.16
    27   6     0.02  -0.03   0.02    -0.04   0.04  -0.05     0.02  -0.02   0.07
    28   6     0.03  -0.01  -0.01    -0.04  -0.07  -0.08     0.04   0.11   0.08
    29   6     0.02  -0.04  -0.08     0.01  -0.07   0.07     0.06  -0.02  -0.11
    30   1     0.02  -0.05  -0.08     0.06  -0.05   0.08     0.11  -0.03  -0.11
    31   6    -0.01  -0.03  -0.04    -0.04   0.06   0.12    -0.03  -0.03   0.04
    32   1    -0.01  -0.03  -0.04    -0.05   0.07   0.10    -0.04  -0.02   0.02
    33   6     0.01   0.00   0.01    -0.04   0.00   0.02    -0.03  -0.02   0.01
    34   6     0.01  -0.00   0.04    -0.03  -0.01  -0.09    -0.01  -0.04  -0.05
    35   1     0.02  -0.02   0.02    -0.05  -0.01  -0.08     0.02  -0.08  -0.09
    36   6    -0.01  -0.07  -0.07     0.01  -0.05   0.01     0.09  -0.08  -0.05
    37   1    -0.03  -0.15  -0.04    -0.06  -0.10   0.04     0.16  -0.14  -0.05
    38   1     0.05  -0.02   0.01     0.11  -0.03   0.04     0.08  -0.04   0.03
    39   6    -0.00   0.01   0.01    -0.00  -0.04  -0.00    -0.02  -0.02   0.02
    40   1    -0.00   0.03   0.01     0.01  -0.11  -0.05    -0.01  -0.07  -0.01
    41   1     0.01   0.01   0.00    -0.05  -0.04   0.00    -0.04  -0.03   0.02
    42   6    -0.06   0.01  -0.15    -0.01   0.02  -0.08     0.01   0.00   0.02
    43   1    -0.02   0.02  -0.32     0.01   0.04  -0.10     0.09   0.09   0.02
    44   6     0.02  -0.01   0.01    -0.02   0.01   0.01    -0.00  -0.02  -0.01
    45   1     0.04  -0.06   0.02    -0.06   0.14  -0.01    -0.00   0.01  -0.01
    46   6    -0.17  -0.00  -0.12    -0.01   0.03  -0.07    -0.05   0.01   0.02
    47   1    -0.14   0.09  -0.20     0.03   0.07  -0.11    -0.09   0.01   0.05
    48   6    -0.03  -0.00   0.01     0.06   0.04  -0.01     0.01   0.00  -0.00
    49   1    -0.03   0.01   0.03     0.04  -0.01  -0.11     0.02  -0.02  -0.03
    50   1    -0.04  -0.03   0.01     0.08   0.14  -0.03     0.01   0.04  -0.01
    51   6    -0.01   0.01  -0.01     0.05  -0.03   0.03     0.04   0.02   0.05
    52   1    -0.02   0.04  -0.01     0.08  -0.13   0.01     0.06  -0.02   0.04
    53   6     0.06  -0.04  -0.04    -0.03  -0.05  -0.04     0.01   0.02  -0.01
    54   1     0.05  -0.07  -0.03    -0.02  -0.01  -0.06    -0.06  -0.08   0.01
    55   6     0.07   0.13   0.12     0.04   0.05   0.03     0.00  -0.01  -0.01
    56   1     0.10   0.12   0.04     0.07   0.02  -0.05     0.04  -0.05  -0.07
    57   1     0.09   0.16   0.13     0.06   0.07   0.05     0.04   0.03   0.02
    58   1     0.11   0.18   0.16     0.07   0.09   0.07     0.02   0.02   0.01
    59   6    -0.01   0.06   0.01     0.02  -0.07   0.00     0.02  -0.00   0.02
    60   1     0.02   0.05   0.01     0.02  -0.13   0.04     0.05  -0.10   0.08
    61   1    -0.00   0.04   0.01     0.01  -0.02   0.02     0.00   0.09   0.05
    62   1    -0.01   0.09   0.02     0.01  -0.05   0.02     0.01   0.04   0.06
    63   6    -0.00   0.03   0.03    -0.04   0.01   0.02     0.07  -0.03  -0.03
    64   1    -0.04   0.23   0.00    -0.05  -0.02  -0.04     0.06   0.11   0.04
    65   1     0.18  -0.05  -0.07    -0.03   0.02   0.03     0.15  -0.07  -0.09
    66   1    -0.01   0.05   0.04    -0.10   0.02   0.06     0.14  -0.02  -0.07
    67   6     0.01  -0.00  -0.01    -0.03   0.04   0.02    -0.01   0.03  -0.01
    68   1     0.02  -0.03  -0.01    -0.08   0.14   0.04    -0.03   0.06  -0.00
    69   1     0.01   0.00  -0.01    -0.04   0.08   0.02    -0.00   0.00  -0.01
    70   1    -0.01   0.01  -0.03    -0.01  -0.03   0.12     0.02   0.04   0.01
    71   6    -0.01  -0.01  -0.01     0.01   0.00   0.02     0.00   0.01  -0.07
    72   1    -0.00  -0.01   0.01    -0.00   0.02  -0.03    -0.03   0.04  -0.20
    73   1    -0.02   0.01  -0.02     0.07  -0.04   0.04     0.19  -0.08   0.00
    74   1    -0.01  -0.00  -0.01     0.01   0.00   0.00    -0.01   0.02  -0.19
                     46                     47                     48
                      A                      A                      A
 Frequencies --    462.3877               476.2639               490.7918
 Red. masses --      3.4161                 5.1171                 4.9015
 Frc consts  --      0.4303                 0.6839                 0.6956
 IR Inten    --      7.3943                14.8915                33.7895
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   8    -0.01   0.01  -0.04    -0.01   0.05  -0.04     0.04  -0.02   0.06
     2   1     0.00   0.03  -0.08     0.14  -0.03  -0.16     0.01  -0.05   0.13
     3   8     0.00  -0.03  -0.00    -0.09   0.07   0.01    -0.06   0.03   0.01
     4   1     0.04  -0.06  -0.00    -0.15   0.17   0.00    -0.09   0.09   0.00
     5   8     0.01   0.00   0.06     0.04  -0.02  -0.16     0.08   0.04  -0.13
     6   8     0.19  -0.01  -0.03    -0.10   0.02   0.01     0.03   0.01  -0.03
     7   8     0.02   0.09  -0.03     0.04   0.04  -0.08    -0.02  -0.06   0.05
     8   1     0.05   0.15  -0.01     0.09   0.17  -0.05    -0.07  -0.14   0.01
     9   8     0.01  -0.02  -0.03     0.02  -0.06  -0.02    -0.02  -0.05  -0.12
    10   8     0.02  -0.04   0.01     0.08  -0.02   0.01    -0.05   0.01  -0.01
    11   8     0.03   0.01  -0.00    -0.06  -0.02   0.01     0.11   0.00  -0.02
    12   8    -0.00  -0.02  -0.01    -0.03   0.04   0.20     0.10  -0.05   0.09
    13   7     0.01   0.03   0.03    -0.03   0.04   0.06    -0.14  -0.01   0.08
    14   6    -0.06   0.01   0.01    -0.08  -0.01   0.06     0.06   0.00  -0.02
    15   1    -0.04   0.06  -0.07    -0.11  -0.01   0.10     0.05  -0.05   0.05
    16   1    -0.16  -0.02   0.01    -0.10   0.09   0.11     0.18  -0.01  -0.04
    17   6    -0.04  -0.05  -0.02     0.02   0.00   0.06    -0.08  -0.02   0.00
    18   6    -0.03   0.00   0.03    -0.06   0.01   0.07    -0.11   0.04   0.16
    19   1    -0.01  -0.04  -0.01    -0.03  -0.03   0.04    -0.16   0.12   0.25
    20   1    -0.07  -0.01   0.05    -0.09  -0.01   0.11     0.00   0.07   0.14
    21   6     0.04  -0.01   0.01    -0.02  -0.04  -0.01     0.01   0.08  -0.01
    22   1     0.09  -0.05  -0.01     0.05  -0.14  -0.07    -0.07   0.18   0.04
    23   6     0.01   0.06   0.01     0.09  -0.03  -0.05     0.14   0.01   0.00
    24   6    -0.17  -0.11   0.04     0.07   0.01  -0.00    -0.03  -0.03   0.00
    25   1    -0.42  -0.35   0.13     0.17   0.01  -0.02    -0.06  -0.09   0.01
    26   1    -0.15   0.08   0.36     0.02   0.02  -0.02    -0.10   0.03   0.07
    27   6    -0.01   0.04   0.01    -0.06   0.07   0.01     0.00  -0.05   0.02
    28   6    -0.03   0.04   0.08    -0.09  -0.01   0.08     0.03  -0.01  -0.08
    29   6    -0.02  -0.07   0.03     0.01  -0.08   0.09    -0.02   0.07  -0.09
    30   1    -0.03  -0.13   0.01     0.01  -0.15   0.06    -0.01   0.14  -0.06
    31   6     0.01   0.02   0.01     0.06  -0.01   0.04    -0.15  -0.05   0.01
    32   1     0.02   0.04  -0.03     0.11   0.00   0.04    -0.02  -0.04   0.06
    33   6     0.02   0.08  -0.00     0.08  -0.02  -0.10     0.08   0.04  -0.00
    34   6    -0.00   0.00  -0.04    -0.04   0.04  -0.08     0.02  -0.05  -0.06
    35   1    -0.02   0.00  -0.03    -0.08   0.08  -0.03     0.03  -0.11  -0.11
    36   6     0.03  -0.00  -0.01     0.04  -0.03   0.01    -0.02   0.03   0.01
    37   1     0.02   0.03  -0.02    -0.02  -0.07   0.03     0.06   0.03  -0.01
    38   1     0.07  -0.02  -0.06     0.16  -0.01   0.02    -0.09   0.04   0.03
    39   6    -0.01   0.06  -0.04     0.11   0.02  -0.07     0.06   0.04  -0.05
    40   1    -0.02   0.15   0.02     0.11   0.04  -0.02     0.06   0.11  -0.03
    41   1     0.02   0.08  -0.04     0.16   0.06  -0.08     0.08   0.04  -0.05
    42   6     0.01   0.02  -0.02     0.00   0.04  -0.08     0.00   0.00   0.07
    43   1     0.02   0.03  -0.04     0.03   0.06  -0.08    -0.01  -0.00   0.11
    44   6     0.01  -0.00  -0.03     0.03   0.05  -0.05     0.03   0.01   0.03
    45   1     0.04   0.01  -0.03     0.00   0.15  -0.06     0.08   0.05   0.02
    46   6    -0.00   0.01  -0.01     0.03   0.03  -0.06    -0.01  -0.02   0.04
    47   1     0.00   0.01  -0.01     0.07   0.05  -0.10    -0.05  -0.04   0.07
    48   6    -0.01   0.07   0.03    -0.05  -0.09  -0.04    -0.05  -0.00   0.01
    49   1    -0.05   0.09   0.04    -0.03  -0.03   0.09    -0.05   0.04   0.08
    50   1    -0.03   0.06   0.03    -0.03  -0.24  -0.03    -0.07  -0.08   0.02
    51   6    -0.08  -0.09  -0.13     0.01   0.02   0.08    -0.03  -0.05   0.00
    52   1    -0.12  -0.07  -0.12     0.02  -0.01   0.07    -0.01  -0.08  -0.00
    53   6    -0.02  -0.02   0.09    -0.05  -0.05   0.12     0.01   0.06  -0.13
    54   1     0.00  -0.07   0.12    -0.02  -0.09   0.17    -0.03   0.10  -0.18
    55   6    -0.00  -0.00   0.00     0.02   0.01  -0.00    -0.02  -0.02  -0.01
    56   1    -0.02   0.02   0.03     0.05  -0.02  -0.07    -0.08   0.05   0.10
    57   1    -0.02  -0.02  -0.01     0.04   0.05   0.02    -0.07  -0.09  -0.06
    58   1    -0.02  -0.01  -0.01     0.04   0.05   0.03    -0.05  -0.07  -0.05
    59   6     0.01  -0.02   0.00     0.02  -0.09  -0.01     0.02  -0.02   0.02
    60   1     0.01  -0.05   0.02    -0.00  -0.08  -0.02     0.08  -0.14   0.09
    61   1    -0.00   0.00   0.01     0.01  -0.09  -0.02     0.00   0.07   0.05
    62   1     0.00  -0.02   0.01     0.02  -0.10  -0.02     0.01   0.05   0.07
    63   6     0.03  -0.03  -0.02     0.03  -0.05  -0.02    -0.02   0.03   0.01
    64   1     0.03   0.00  -0.02     0.02  -0.07  -0.07    -0.01   0.05   0.04
    65   1     0.06  -0.05  -0.04     0.03  -0.05  -0.02    -0.01   0.03   0.01
    66   1     0.04  -0.02  -0.02    -0.02  -0.03   0.00     0.02   0.02  -0.00
    67   6     0.01   0.00   0.02    -0.01   0.03  -0.01    -0.01   0.03   0.01
    68   1     0.00  -0.02   0.03    -0.01   0.05  -0.02    -0.03   0.05   0.01
    69   1    -0.06   0.17   0.02     0.02  -0.05  -0.00    -0.03   0.07   0.00
    70   1    -0.08  -0.12   0.07     0.03   0.08  -0.02    -0.02  -0.02   0.05
    71   6     0.00   0.00  -0.02    -0.00  -0.01   0.00     0.00  -0.01   0.01
    72   1    -0.02   0.00  -0.05    -0.01   0.01  -0.07     0.02   0.04  -0.14
    73   1     0.07  -0.00   0.01     0.10  -0.05   0.04     0.18  -0.13   0.08
    74   1     0.00  -0.00  -0.08    -0.01   0.01  -0.06    -0.03   0.04  -0.09
                     49                     50                     51
                      A                      A                      A
 Frequencies --    498.5441               512.5631               536.4151
 Red. masses --      4.0736                 3.3949                 1.4495
 Frc consts  --      0.5965                 0.5255                 0.2457
 IR Inten    --     31.6607                29.8601                56.6522
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   8    -0.04   0.07   0.01     0.03   0.06   0.04    -0.01   0.03   0.03
     2   1     0.03   0.07  -0.09     0.36  -0.16  -0.15     0.64  -0.31  -0.48
     3   8    -0.02   0.01   0.00    -0.00   0.00  -0.00     0.01  -0.01  -0.00
     4   1    -0.05   0.07  -0.00    -0.02   0.03  -0.01     0.03  -0.05   0.00
     5   8    -0.03  -0.04   0.02    -0.02  -0.01   0.03     0.00  -0.01   0.02
     6   8    -0.01   0.02  -0.01    -0.00   0.02  -0.02     0.00  -0.01  -0.00
     7   8    -0.10   0.02   0.01     0.01  -0.08  -0.01    -0.03   0.01   0.03
     8   1    -0.21  -0.12  -0.09    -0.05   0.01  -0.12    -0.22   0.12  -0.26
     9   8    -0.04  -0.01   0.00    -0.01   0.02   0.06     0.01  -0.00   0.02
    10   8    -0.03   0.06  -0.02    -0.07  -0.08   0.03     0.03   0.03  -0.01
    11   8    -0.06   0.04   0.03     0.09  -0.05  -0.03     0.01   0.01   0.01
    12   8    -0.09   0.04   0.04    -0.07   0.03   0.00     0.02  -0.00  -0.00
    13   7     0.10  -0.03   0.04     0.10  -0.09   0.01     0.04  -0.05   0.04
    14   6     0.09   0.03  -0.11     0.01   0.02   0.01    -0.02  -0.04   0.01
    15   1     0.14   0.10  -0.26    -0.03  -0.05   0.14    -0.02  -0.03   0.01
    16   1     0.03  -0.14  -0.19     0.12   0.09   0.03     0.01  -0.05  -0.00
    17   6    -0.01  -0.01   0.11     0.02  -0.04   0.07    -0.01   0.00  -0.04
    18   6    -0.02   0.04  -0.00     0.00   0.02  -0.04    -0.03   0.00   0.03
    19   1    -0.05   0.08  -0.01    -0.04   0.09  -0.01    -0.04   0.01   0.02
    20   1     0.02   0.06  -0.04     0.07   0.05  -0.11    -0.02   0.02   0.00
    21   6     0.03  -0.08   0.02    -0.06   0.13  -0.00     0.01   0.00  -0.03
    22   1     0.01  -0.04   0.05    -0.10   0.15   0.01    -0.00  -0.00  -0.03
    23   6    -0.04   0.02  -0.04    -0.05   0.01  -0.03    -0.00  -0.01   0.02
    24   6    -0.04  -0.10  -0.01    -0.02  -0.02  -0.00     0.01   0.01  -0.00
    25   1    -0.04  -0.19   0.01     0.01  -0.03  -0.01     0.01   0.03  -0.00
    26   1    -0.07  -0.02   0.10    -0.06  -0.00   0.01     0.02  -0.01  -0.02
    27   6     0.11   0.02  -0.01     0.00   0.01  -0.02    -0.00   0.01   0.02
    28   6     0.12   0.03  -0.08    -0.05  -0.03  -0.06    -0.02   0.02   0.02
    29   6     0.00  -0.04   0.08     0.04  -0.06   0.04    -0.02   0.04  -0.05
    30   1     0.06   0.02   0.12     0.12  -0.09   0.04    -0.04   0.05  -0.05
    31   6     0.06   0.01   0.10     0.06  -0.06   0.05    -0.02  -0.03  -0.02
    32   1     0.01  -0.00   0.10    -0.02  -0.08   0.05    -0.02  -0.03  -0.02
    33   6     0.02   0.00  -0.08     0.00  -0.00  -0.04    -0.01   0.00   0.02
    34   6     0.10  -0.01  -0.02     0.01   0.02   0.03    -0.01   0.03  -0.01
    35   1     0.14  -0.03  -0.08    -0.00   0.03   0.05    -0.00   0.06   0.00
    36   6    -0.08  -0.06  -0.01     0.10   0.05  -0.04    -0.02  -0.00   0.00
    37   1    -0.12   0.10  -0.04     0.13   0.19  -0.08    -0.02  -0.09   0.02
    38   1    -0.14  -0.14  -0.15     0.13  -0.03  -0.18    -0.03   0.04   0.09
    39   6     0.08  -0.02  -0.06     0.03   0.00  -0.02    -0.02  -0.01   0.01
    40   1     0.05   0.04   0.10     0.01   0.02   0.05    -0.01  -0.02  -0.03
    41   1     0.22   0.00  -0.08     0.09   0.02  -0.03    -0.06  -0.02   0.02
    42   6    -0.01  -0.12   0.01    -0.00   0.13   0.06     0.00  -0.03  -0.03
    43   1    -0.05  -0.18  -0.05     0.08   0.25   0.13    -0.02  -0.06  -0.02
    44   6     0.01   0.04  -0.01     0.01  -0.01  -0.00    -0.01   0.01  -0.04
    45   1    -0.07   0.11  -0.01    -0.06   0.01   0.01     0.03  -0.00  -0.04
    46   6     0.01  -0.02   0.03    -0.06   0.02   0.01     0.02  -0.03  -0.01
    47   1    -0.01  -0.01   0.03    -0.11   0.02   0.05     0.05  -0.03  -0.03
    48   6    -0.00  -0.04  -0.03     0.00  -0.01  -0.01     0.00   0.02   0.01
    49   1     0.01  -0.02   0.01    -0.00  -0.00   0.00     0.00   0.01  -0.01
    50   1     0.01  -0.09  -0.03     0.01  -0.04  -0.01     0.00   0.04   0.01
    51   6    -0.05  -0.04   0.03    -0.02  -0.03   0.03     0.01   0.01  -0.01
    52   1    -0.07  -0.10   0.03    -0.03  -0.09   0.03     0.02   0.03  -0.01
    53   6     0.09  -0.05  -0.07    -0.09   0.04  -0.03     0.00   0.01  -0.01
    54   1     0.14   0.03  -0.09    -0.18   0.06  -0.10     0.02  -0.00   0.00
    55   6     0.02   0.05   0.05    -0.03  -0.07  -0.05     0.01   0.02   0.02
    56   1     0.07  -0.02  -0.02    -0.09   0.01   0.04     0.01   0.02   0.01
    57   1     0.06   0.10   0.09    -0.09  -0.14  -0.13     0.01   0.02   0.02
    58   1     0.04   0.06   0.06    -0.06  -0.09  -0.08     0.02   0.02   0.02
    59   6     0.00   0.00   0.01    -0.01   0.02  -0.00    -0.00  -0.01   0.00
    60   1     0.04  -0.01   0.01    -0.03   0.07  -0.03    -0.03   0.01  -0.01
    61   1     0.01  -0.02   0.00     0.01  -0.04  -0.02     0.01  -0.05  -0.01
    62   1    -0.00   0.04   0.02    -0.01   0.00  -0.02    -0.00  -0.04  -0.01
    63   6    -0.04   0.04   0.03     0.03   0.00  -0.01    -0.01  -0.00   0.00
    64   1    -0.03  -0.01   0.04     0.02   0.14   0.04    -0.01  -0.06  -0.03
    65   1    -0.08   0.06   0.06     0.12  -0.05  -0.06    -0.04   0.01   0.02
    66   1    -0.04   0.02   0.03     0.09   0.00  -0.04    -0.04   0.00   0.02
    67   6    -0.01   0.04   0.00    -0.01   0.04  -0.00     0.00  -0.01   0.00
    68   1    -0.02   0.06   0.00    -0.03   0.07   0.00     0.00  -0.01  -0.00
    69   1    -0.02   0.05   0.01    -0.02   0.05  -0.00     0.00  -0.01  -0.00
    70   1    -0.01   0.02   0.02    -0.01   0.02   0.03     0.00  -0.01  -0.00
    71   6    -0.00   0.01  -0.05    -0.01   0.01  -0.05    -0.00   0.00  -0.02
    72   1    -0.02   0.03  -0.13    -0.00   0.03  -0.09    -0.01   0.02  -0.08
    73   1     0.09  -0.04  -0.02     0.03  -0.02  -0.04     0.08  -0.03   0.01
    74   1    -0.00   0.01  -0.11    -0.01   0.02  -0.06    -0.01   0.01  -0.08
                     52                     53                     54
                      A                      A                      A
 Frequencies --    551.4291               560.4203               586.5758
 Red. masses --      2.3749                 3.7602                 2.7458
 Frc consts  --      0.4255                 0.6958                 0.5566
 IR Inten    --     35.5774                 1.6051                53.6677
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   8     0.03   0.01   0.01     0.04   0.02  -0.04    -0.04  -0.06   0.03
     2   1    -0.43   0.21   0.43    -0.06   0.07   0.04    -0.12   0.02   0.03
     3   8     0.02  -0.00  -0.00     0.00  -0.02   0.00     0.01  -0.03   0.00
     4   1     0.04  -0.08   0.01    -0.01   0.18  -0.04    -0.13   0.69  -0.13
     5   8    -0.00  -0.03   0.04     0.00  -0.03  -0.11     0.03   0.03   0.13
     6   8    -0.01   0.00  -0.00     0.15  -0.04  -0.06    -0.02  -0.01   0.04
     7   8     0.01   0.03   0.03    -0.02  -0.01   0.01    -0.03  -0.07  -0.03
     8   1     0.19  -0.07   0.30    -0.05  -0.04  -0.01    -0.03  -0.10  -0.02
     9   8     0.02   0.00   0.03     0.02   0.01  -0.04     0.01   0.00   0.01
    10   8     0.06   0.05  -0.00     0.01   0.02   0.00    -0.03  -0.01   0.02
    11   8     0.03   0.00   0.02    -0.03  -0.01   0.01    -0.04  -0.02  -0.01
    12   8    -0.02   0.01   0.02    -0.05   0.05   0.04    -0.01   0.01   0.03
    13   7     0.12  -0.08   0.05     0.04   0.03   0.05    -0.00   0.04   0.05
    14   6    -0.05  -0.10   0.06     0.02  -0.04  -0.00     0.02  -0.02  -0.01
    15   1    -0.06  -0.21   0.20     0.01  -0.11   0.08     0.03  -0.07   0.04
    16   1     0.09   0.03   0.10     0.12   0.01   0.01     0.05   0.03   0.01
    17   6    -0.03   0.01   0.00     0.04  -0.04   0.04     0.06   0.04  -0.08
    18   6    -0.03   0.01   0.00    -0.05   0.01   0.05    -0.06   0.01   0.08
    19   1    -0.04   0.03  -0.00    -0.02  -0.04  -0.00    -0.00  -0.09   0.02
    20   1    -0.01   0.03  -0.05    -0.10  -0.01   0.07    -0.16  -0.03   0.12
    21   6    -0.01   0.05  -0.07    -0.02   0.01  -0.03    -0.02  -0.00   0.01
    22   1    -0.07   0.07  -0.07    -0.06   0.01  -0.04    -0.02  -0.03  -0.01
    23   6    -0.01   0.01   0.01    -0.02  -0.09  -0.06    -0.04  -0.02   0.05
    24   6    -0.00  -0.03  -0.01    -0.05   0.19   0.03    -0.03   0.02  -0.01
    25   1     0.01  -0.08  -0.00    -0.10   0.42   0.01    -0.15  -0.11   0.03
    26   1    -0.01  -0.00   0.04    -0.10   0.08  -0.18     0.10   0.05   0.13
    27   6    -0.04   0.02   0.00     0.00   0.04   0.01     0.03  -0.02   0.05
    28   6    -0.06   0.03  -0.00    -0.00   0.01  -0.04     0.03  -0.05  -0.01
    29   6    -0.01   0.04  -0.07     0.03  -0.01   0.06     0.02   0.05  -0.03
    30   1     0.02   0.07  -0.06     0.06   0.02   0.08    -0.03   0.04  -0.04
    31   6     0.02  -0.03   0.03     0.11   0.01   0.04     0.07   0.03   0.00
    32   1    -0.01  -0.05   0.05     0.11   0.03   0.00     0.05   0.06  -0.06
    33   6    -0.01   0.02  -0.02    -0.04  -0.05  -0.01     0.00  -0.03  -0.05
    34   6    -0.04   0.04  -0.00    -0.02  -0.04   0.03     0.02   0.03  -0.03
    35   1    -0.05   0.09   0.03    -0.05  -0.08   0.03     0.09   0.08  -0.07
    36   6    -0.01  -0.02  -0.01    -0.01   0.00  -0.00     0.03   0.06   0.00
    37   1     0.02  -0.13   0.00    -0.05   0.09  -0.01     0.04   0.02   0.01
    38   1    -0.03   0.03   0.09    -0.03  -0.04  -0.08     0.03   0.08   0.03
    39   6     0.03  -0.01  -0.03    -0.17   0.11   0.11    -0.01   0.02  -0.02
    40   1     0.02  -0.01   0.04    -0.13   0.07  -0.09    -0.01   0.07  -0.00
    41   1     0.09  -0.01  -0.04    -0.34   0.19   0.13     0.03   0.03  -0.02
    42   6     0.02  -0.04  -0.03     0.00  -0.03  -0.02     0.01   0.04   0.00
    43   1    -0.00  -0.05   0.06    -0.01  -0.03   0.02     0.02   0.06   0.01
    44   6    -0.03   0.03  -0.03    -0.03  -0.09   0.04     0.01   0.02  -0.13
    45   1    -0.05   0.04  -0.03    -0.07  -0.10   0.05     0.02  -0.01  -0.13
    46   6     0.04  -0.07  -0.04     0.01  -0.04  -0.02    -0.02  -0.01  -0.01
    47   1     0.11  -0.09  -0.07     0.04  -0.05  -0.04    -0.02  -0.02  -0.00
    48   6     0.01   0.01  -0.00     0.01  -0.04   0.00     0.02  -0.07  -0.05
    49   1     0.01   0.01  -0.00     0.01   0.00   0.10     0.01  -0.07  -0.04
    50   1     0.02   0.01  -0.00     0.00  -0.15   0.02     0.04  -0.09  -0.06
    51   6    -0.01  -0.01   0.01     0.05  -0.03  -0.05    -0.01   0.07  -0.08
    52   1    -0.01  -0.01   0.01     0.05  -0.11  -0.06    -0.04   0.17  -0.07
    53   6    -0.03   0.05  -0.07     0.00   0.02  -0.04     0.02   0.01   0.01
    54   1    -0.04  -0.02  -0.03     0.02   0.04  -0.05     0.01   0.04  -0.01
    55   6     0.01   0.02   0.02     0.01   0.01   0.00    -0.00  -0.02  -0.02
    56   1    -0.00   0.04   0.01     0.02  -0.01  -0.04     0.01  -0.03  -0.04
    57   1    -0.00   0.00   0.00     0.02   0.02   0.02     0.01  -0.00  -0.01
    58   1     0.01   0.03   0.03     0.02   0.03   0.02     0.00  -0.01  -0.01
    59   6     0.00  -0.02  -0.02     0.00   0.02   0.00     0.00  -0.00  -0.01
    60   1    -0.03   0.03  -0.05     0.01  -0.02   0.03    -0.01   0.01  -0.02
    61   1    -0.01  -0.03  -0.03    -0.00   0.07   0.02    -0.00  -0.01  -0.01
    62   1     0.00  -0.06  -0.04     0.00   0.03   0.02     0.00  -0.02  -0.01
    63   6    -0.03  -0.00   0.00    -0.02   0.01   0.01    -0.01   0.01   0.01
    64   1    -0.02  -0.11  -0.06    -0.02  -0.03  -0.01    -0.02   0.04   0.01
    65   1    -0.08   0.03   0.04    -0.04   0.02   0.03     0.01   0.00  -0.00
    66   1    -0.09   0.01   0.04    -0.05   0.01   0.03    -0.01   0.02   0.01
    67   6    -0.00   0.00  -0.00     0.02  -0.03   0.02     0.01  -0.04  -0.00
    68   1    -0.00   0.01  -0.00    -0.03  -0.01   0.04     0.05  -0.09  -0.01
    69   1     0.00  -0.00   0.00    -0.04   0.10  -0.01     0.03  -0.09  -0.00
    70   1     0.00   0.01   0.00    -0.02  -0.13   0.10     0.01   0.01  -0.07
    71   6    -0.01   0.01  -0.05    -0.01  -0.00  -0.01     0.00  -0.01   0.00
    72   1    -0.03   0.03  -0.13    -0.03   0.01  -0.09    -0.04   0.00  -0.07
    73   1     0.09  -0.04  -0.01     0.10  -0.05   0.03     0.14  -0.05   0.05
    74   1    -0.02   0.01  -0.12    -0.01  -0.01  -0.08     0.01  -0.02  -0.09
                     55                     56                     57
                      A                      A                      A
 Frequencies --    590.1832               598.9310               609.8270
 Red. masses --      1.5269                 3.4172                 3.6630
 Frc consts  --      0.3134                 0.7222                 0.8026
 IR Inten    --    168.6313                39.3337                 5.0295
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   8     0.01   0.03  -0.01     0.01   0.07   0.00    -0.02   0.07  -0.04
     2   1     0.05  -0.01  -0.02    -0.11   0.06   0.21    -0.25   0.22   0.10
     3   8     0.00  -0.05   0.00     0.03  -0.02  -0.00    -0.06   0.02  -0.01
     4   1    -0.14   0.90  -0.17     0.01   0.24  -0.05    -0.01  -0.22   0.04
     5   8    -0.01   0.01   0.02     0.02   0.01   0.00    -0.03   0.01   0.00
     6   8     0.01   0.01  -0.01     0.04  -0.02  -0.03    -0.03   0.05   0.03
     7   8     0.01   0.05   0.03     0.03  -0.04  -0.06    -0.02  -0.00  -0.02
     8   1     0.01   0.06   0.01     0.19  -0.05   0.16     0.00  -0.04   0.03
     9   8    -0.01   0.01  -0.00     0.03   0.01   0.08    -0.01   0.03   0.01
    10   8     0.03   0.02  -0.01    -0.01  -0.03  -0.03     0.03   0.03  -0.01
    11   8     0.02   0.00   0.01     0.04   0.04  -0.01     0.06   0.01  -0.00
    12   8     0.00  -0.02  -0.02     0.04  -0.00   0.03     0.01  -0.01  -0.07
    13   7    -0.01  -0.02  -0.03     0.03  -0.10   0.03     0.02  -0.01   0.07
    14   6    -0.03  -0.02   0.01     0.03   0.15  -0.02     0.00  -0.04  -0.01
    15   1    -0.01  -0.02  -0.01    -0.05   0.32  -0.07     0.03  -0.06  -0.02
    16   1    -0.04  -0.02   0.01    -0.06   0.03  -0.07    -0.03   0.00   0.02
    17   6    -0.01  -0.03   0.02    -0.04  -0.00  -0.03     0.05  -0.14  -0.11
    18   6     0.03  -0.01  -0.04    -0.03  -0.00   0.03    -0.08   0.00   0.09
    19   1     0.00   0.05  -0.00    -0.09   0.09   0.08    -0.05  -0.04   0.05
    20   1     0.09   0.01  -0.07     0.08   0.05  -0.04    -0.12  -0.00   0.09
    21   6    -0.00   0.02  -0.02     0.06  -0.06   0.07    -0.00   0.04   0.01
    22   1    -0.00   0.01  -0.02     0.10   0.01   0.12     0.05   0.03   0.01
    23   6    -0.02   0.01   0.02     0.00  -0.04   0.04    -0.04   0.00   0.02
    24   6     0.00   0.00   0.00     0.03   0.05   0.01     0.05  -0.00   0.01
    25   1     0.05   0.05  -0.01     0.06   0.15  -0.01     0.13   0.08  -0.02
    26   1    -0.06  -0.00  -0.04    -0.01  -0.01  -0.10     0.05  -0.06  -0.09
    27   6    -0.00   0.00  -0.03    -0.07   0.02  -0.04     0.08   0.05   0.00
    28   6    -0.02   0.03   0.02    -0.02  -0.02  -0.03     0.02  -0.01   0.01
    29   6    -0.01  -0.02   0.01    -0.05  -0.04   0.01    -0.04  -0.09   0.08
    30   1     0.00  -0.01   0.01    -0.08  -0.02   0.01    -0.10  -0.07   0.07
    31   6    -0.08  -0.01  -0.01    -0.05  -0.09  -0.02    -0.00  -0.07  -0.09
    32   1    -0.08  -0.02  -0.00    -0.05  -0.10  -0.02    -0.03   0.03  -0.28
    33   6     0.04  -0.00   0.01    -0.02  -0.00   0.01     0.03  -0.01   0.06
    34   6     0.02  -0.02   0.02    -0.07   0.11  -0.05     0.14  -0.02  -0.00
    35   1    -0.01  -0.06   0.03    -0.07   0.25   0.01     0.13  -0.08  -0.02
    36   6    -0.02  -0.02   0.00    -0.08  -0.05   0.01    -0.06   0.02   0.03
    37   1    -0.04  -0.02   0.01    -0.05   0.02  -0.01    -0.13   0.14   0.02
    38   1    -0.01  -0.02   0.01    -0.11  -0.08  -0.04    -0.01  -0.05  -0.10
    39   6     0.02   0.01  -0.01    -0.04   0.01   0.03    -0.01  -0.05   0.03
    40   1     0.03   0.06  -0.06    -0.02  -0.02  -0.12     0.01  -0.07  -0.10
    41   1    -0.01   0.01  -0.00    -0.18   0.02   0.05    -0.14  -0.09   0.05
    42   6    -0.01  -0.02  -0.01    -0.04  -0.04   0.05    -0.06   0.03  -0.01
    43   1    -0.02  -0.02   0.01    -0.06  -0.10  -0.08    -0.09   0.01   0.02
    44   6     0.04  -0.03   0.05    -0.04   0.07  -0.11     0.15  -0.11  -0.10
    45   1     0.04  -0.03   0.05     0.00   0.11  -0.12     0.27  -0.22  -0.10
    46   6     0.01  -0.02  -0.01     0.01   0.11   0.09     0.01  -0.02  -0.04
    47   1     0.04  -0.02  -0.03    -0.11   0.19   0.12     0.06  -0.04  -0.05
    48   6     0.00  -0.02  -0.04     0.01   0.00  -0.00    -0.03   0.04   0.03
    49   1    -0.03  -0.02  -0.05     0.00   0.00   0.00    -0.03   0.00  -0.04
    50   1    -0.01   0.01  -0.04     0.02  -0.01  -0.00    -0.07   0.13   0.02
    51   6    -0.00  -0.03   0.04     0.03  -0.01   0.00     0.01   0.01   0.04
    52   1     0.01  -0.07   0.03     0.06  -0.04  -0.01     0.02   0.07   0.04
    53   6    -0.02   0.01   0.01     0.03  -0.08  -0.01    -0.06  -0.01   0.06
    54   1    -0.02  -0.01   0.02     0.02  -0.06  -0.03    -0.08   0.00   0.04
    55   6     0.00   0.01   0.01    -0.00   0.01   0.02    -0.00  -0.00   0.00
    56   1    -0.00   0.02   0.02    -0.02   0.02   0.08    -0.03   0.04   0.06
    57   1    -0.00  -0.00  -0.00    -0.01  -0.00   0.01    -0.03  -0.04  -0.03
    58   1     0.00   0.01   0.01    -0.03  -0.02  -0.02    -0.03  -0.02  -0.02
    59   6    -0.00   0.02   0.01    -0.01  -0.03  -0.02    -0.01   0.05  -0.00
    60   1     0.01   0.00   0.01    -0.07   0.09  -0.09     0.02   0.04   0.00
    61   1     0.00   0.02   0.01    -0.01  -0.10  -0.05    -0.01   0.06   0.00
    62   1    -0.00   0.03   0.01     0.00  -0.11  -0.07    -0.01   0.07   0.01
    63   6    -0.00  -0.01  -0.00     0.04  -0.02  -0.02    -0.01   0.00   0.00
    64   1     0.00  -0.04  -0.02     0.05   0.04   0.04    -0.01  -0.05  -0.03
    65   1    -0.02   0.01   0.01     0.07  -0.03  -0.04    -0.04   0.02   0.02
    66   1    -0.02  -0.00   0.01     0.11  -0.04  -0.06    -0.04   0.01   0.02
    67   6    -0.00   0.03  -0.00     0.00  -0.01   0.01    -0.01   0.06  -0.02
    68   1    -0.02   0.04   0.00    -0.02   0.01   0.02     0.00   0.04  -0.02
    69   1    -0.01   0.04  -0.00    -0.01   0.03   0.00     0.00   0.02  -0.02
    70   1    -0.00   0.00   0.02    -0.00  -0.05   0.05    -0.00   0.09  -0.05
    71   6     0.00   0.00  -0.00     0.00   0.00  -0.00    -0.00  -0.01   0.01
    72   1     0.02  -0.01   0.05     0.03   0.03  -0.06    -0.02   0.02  -0.11
    73   1    -0.08   0.04  -0.03     0.08  -0.04   0.02     0.18  -0.08   0.07
    74   1    -0.00   0.01   0.05    -0.02   0.04  -0.06    -0.01   0.00  -0.12
                     58                     59                     60
                      A                      A                      A
 Frequencies --    628.0595               635.4716               660.7182
 Red. masses --      4.1456                 4.3259                 3.1424
 Frc consts  --      0.9635                 1.0292                 0.8082
 IR Inten    --      5.3458                65.2799                24.1320
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   8     0.03  -0.10   0.02    -0.02   0.04  -0.05    -0.06  -0.01   0.02
     2   1     0.10  -0.10  -0.09    -0.10   0.13  -0.07    -0.12   0.08  -0.03
     3   8     0.00   0.00   0.00     0.04  -0.05  -0.01    -0.00   0.03   0.01
     4   1    -0.02   0.02   0.00     0.05   0.41  -0.10    -0.04  -0.28   0.08
     5   8     0.02  -0.02   0.07    -0.06  -0.10  -0.14     0.02   0.01   0.05
     6   8    -0.02   0.01   0.04    -0.02  -0.03   0.00     0.05  -0.02  -0.05
     7   8     0.02  -0.00  -0.03    -0.04  -0.08  -0.08    -0.02   0.03   0.00
     8   1    -0.01   0.10  -0.11    -0.01  -0.07  -0.06    -0.06  -0.00  -0.03
     9   8     0.01  -0.00  -0.06    -0.03  -0.04  -0.04    -0.02  -0.00   0.04
    10   8     0.06   0.03  -0.04    -0.01  -0.01   0.00     0.02   0.02   0.00
    11   8     0.16   0.04   0.00     0.04   0.01  -0.01     0.08   0.01  -0.01
    12   8    -0.04   0.01   0.02    -0.00  -0.01  -0.04     0.03   0.01   0.03
    13   7     0.02   0.10   0.01     0.18   0.02   0.08    -0.04   0.02  -0.03
    14   6    -0.01   0.08   0.01    -0.00  -0.02   0.01     0.02  -0.07  -0.01
    15   1    -0.07   0.20  -0.02    -0.01   0.02  -0.02     0.11  -0.09  -0.12
    16   1    -0.07   0.02  -0.02    -0.08  -0.00   0.03    -0.09  -0.05   0.01
    17   6     0.01   0.00  -0.02    -0.09   0.12   0.01    -0.06   0.03   0.04
    18   6     0.01   0.01  -0.00    -0.02   0.03   0.04     0.04  -0.01  -0.04
    19   1     0.09  -0.13  -0.10     0.03  -0.07  -0.09     0.01   0.04  -0.01
    20   1    -0.16  -0.05   0.08    -0.15  -0.00   0.04     0.08   0.01  -0.05
    21   6    -0.01   0.10   0.01     0.02  -0.00   0.05    -0.03   0.06   0.03
    22   1    -0.02   0.22   0.09     0.09  -0.03   0.04     0.05   0.04   0.02
    23   6    -0.00   0.02  -0.01    -0.01  -0.01  -0.03     0.00  -0.05   0.03
    24   6     0.05   0.04  -0.00     0.04  -0.04  -0.00    -0.00   0.06   0.03
    25   1     0.01  -0.07   0.03     0.03  -0.03  -0.00     0.06   0.24  -0.01
    26   1     0.11   0.08   0.11     0.12  -0.08  -0.02    -0.12  -0.01  -0.16
    27   6    -0.02  -0.01   0.06     0.09   0.03   0.01     0.12  -0.04   0.01
    28   6    -0.04  -0.00  -0.01     0.01  -0.06   0.02     0.07  -0.01   0.06
    29   6    -0.05  -0.10  -0.04    -0.05  -0.00  -0.07    -0.04  -0.05  -0.06
    30   1    -0.04  -0.05  -0.02    -0.07  -0.09  -0.11    -0.01  -0.12  -0.09
    31   6     0.11   0.09   0.02    -0.05   0.15   0.02    -0.08   0.03   0.04
    32   1     0.10   0.11  -0.02     0.05   0.12   0.15    -0.04   0.00   0.10
    33   6    -0.02  -0.01  -0.05    -0.00   0.04   0.10    -0.01  -0.03  -0.05
    34   6    -0.04  -0.07   0.06     0.05  -0.01  -0.01     0.11   0.04  -0.06
    35   1    -0.05  -0.14   0.04     0.07  -0.08  -0.07     0.22   0.10  -0.15
    36   6    -0.15  -0.16  -0.03     0.02   0.01  -0.02     0.00  -0.05  -0.04
    37   1    -0.10  -0.18  -0.04     0.10  -0.15   0.00     0.06  -0.22  -0.02
    38   1    -0.14  -0.15  -0.01     0.08   0.09   0.12     0.09   0.03   0.10
    39   6     0.05   0.03  -0.04    -0.01  -0.07   0.05    -0.03   0.04   0.02
    40   1     0.03  -0.03   0.07     0.00  -0.08  -0.06    -0.01   0.02  -0.12
    41   1     0.15   0.07  -0.05    -0.12  -0.16   0.07    -0.17   0.11   0.03
    42   6    -0.14  -0.05   0.03    -0.01   0.07   0.01    -0.06   0.06  -0.01
    43   1    -0.15  -0.06   0.05    -0.00   0.07  -0.01    -0.04   0.10   0.06
    44   6    -0.05  -0.08   0.05    -0.01   0.10   0.15    -0.03   0.11  -0.07
    45   1    -0.12  -0.16   0.07     0.04   0.16   0.14    -0.10   0.22  -0.07
    46   6     0.03   0.06   0.04    -0.01   0.02   0.00    -0.00  -0.04  -0.05
    47   1     0.01   0.12   0.02    -0.03   0.01   0.02     0.06  -0.08  -0.06
    48   6     0.01  -0.03  -0.02    -0.01   0.09   0.05     0.02  -0.11  -0.04
    49   1     0.01  -0.01   0.01    -0.03   0.06  -0.04     0.09  -0.09   0.04
    50   1     0.03  -0.07  -0.02    -0.05   0.21   0.04     0.06  -0.23  -0.03
    51   6     0.01   0.05  -0.03     0.01   0.04  -0.04     0.01  -0.04   0.03
    52   1     0.00   0.13  -0.03     0.02   0.07  -0.04     0.05  -0.12   0.02
    53   6    -0.08  -0.03  -0.07    -0.04  -0.06   0.06    -0.08  -0.01   0.07
    54   1    -0.23  -0.06  -0.13    -0.10  -0.06   0.04    -0.20  -0.06   0.04
    55   6     0.01   0.02   0.05    -0.00  -0.01  -0.01     0.00  -0.00   0.00
    56   1    -0.07   0.11   0.20    -0.03   0.02   0.05    -0.04   0.04   0.09
    57   1    -0.06  -0.06  -0.04    -0.02  -0.04  -0.03    -0.04  -0.05  -0.05
    58   1    -0.06  -0.04  -0.01    -0.03  -0.03  -0.03    -0.04  -0.03  -0.03
    59   6     0.01   0.01   0.01     0.01  -0.05   0.01    -0.00  -0.01  -0.00
    60   1     0.03  -0.06   0.06     0.04  -0.08   0.03     0.00   0.03  -0.03
    61   1     0.00   0.08   0.03     0.01  -0.02   0.02     0.01  -0.05  -0.01
    62   1     0.00   0.05   0.03     0.01  -0.01   0.02     0.00  -0.01  -0.01
    63   6     0.03  -0.03  -0.03     0.00   0.00  -0.00    -0.01   0.01   0.01
    64   1     0.04  -0.07  -0.03     0.00   0.02   0.01    -0.01  -0.03  -0.02
    65   1    -0.01   0.00   0.01     0.02  -0.01  -0.01    -0.04   0.03   0.02
    66   1     0.03  -0.04  -0.02     0.01   0.00  -0.01    -0.05   0.02   0.02
    67   6     0.00  -0.00  -0.01     0.00  -0.05   0.01     0.00  -0.02   0.01
    68   1     0.03  -0.05  -0.01     0.02  -0.05   0.00    -0.03   0.02   0.02
    69   1     0.02  -0.04  -0.01     0.02  -0.07   0.02    -0.02   0.04   0.01
    70   1     0.01   0.04  -0.06     0.01  -0.03  -0.01    -0.00  -0.08   0.08
    71   6    -0.00  -0.00  -0.00    -0.02   0.00  -0.02     0.00   0.01  -0.01
    72   1    -0.06  -0.02  -0.01    -0.08   0.02  -0.15     0.02  -0.01   0.07
    73   1    -0.01   0.00  -0.00     0.12  -0.07   0.03    -0.10   0.05  -0.04
    74   1     0.03  -0.05   0.01     0.01  -0.04  -0.10     0.00   0.01   0.06
                     61                     62                     63
                      A                      A                      A
 Frequencies --    680.4265               693.1042               712.5333
 Red. masses --      3.8211                 3.3257                 3.2070
 Frc consts  --      1.0423                 0.9413                 0.9593
 IR Inten    --     31.5428                14.7651                57.6547
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   8    -0.03  -0.12   0.09    -0.00  -0.00   0.03    -0.03  -0.06   0.04
     2   1     0.01  -0.11   0.01     0.09  -0.08   0.01     0.04  -0.06  -0.07
     3   8     0.03  -0.05  -0.01    -0.04   0.05   0.00    -0.04   0.02  -0.00
     4   1     0.13   0.35  -0.10    -0.10  -0.23   0.07    -0.05  -0.05   0.01
     5   8     0.01   0.01  -0.12    -0.06   0.02  -0.02    -0.02   0.00   0.00
     6   8    -0.01  -0.00  -0.01     0.01  -0.03   0.01     0.02   0.01  -0.03
     7   8    -0.00   0.07   0.04     0.01   0.02   0.01    -0.00  -0.08  -0.05
     8   1    -0.01   0.01   0.05     0.14  -0.01   0.19     0.16  -0.05   0.15
     9   8     0.01  -0.01   0.03    -0.02  -0.01  -0.00    -0.01  -0.00   0.00
    10   8     0.01   0.02   0.00     0.02   0.01  -0.01     0.01  -0.01  -0.01
    11   8     0.02  -0.01   0.01    -0.00  -0.01   0.01    -0.01   0.01   0.00
    12   8    -0.01   0.00  -0.00     0.00   0.00  -0.07    -0.05   0.01  -0.05
    13   7    -0.09   0.05  -0.03    -0.00  -0.09  -0.00    -0.01   0.06  -0.00
    14   6     0.05  -0.01  -0.05    -0.03   0.02   0.01    -0.10   0.03   0.09
    15   1     0.09  -0.10  -0.01    -0.05   0.03   0.04    -0.18   0.19   0.05
    16   1     0.12   0.04  -0.04     0.00   0.03   0.01    -0.19  -0.03   0.07
    17   6     0.03   0.02   0.03     0.10   0.10   0.02     0.04  -0.02   0.03
    18   6     0.01  -0.01  -0.02    -0.02  -0.02   0.01     0.02   0.02  -0.02
    19   1     0.05  -0.06  -0.01    -0.11   0.13   0.10     0.10  -0.10  -0.07
    20   1    -0.04  -0.03   0.04     0.15   0.04  -0.06    -0.11  -0.03   0.04
    21   6    -0.06   0.08  -0.03    -0.03   0.04  -0.03     0.01  -0.01  -0.03
    22   1    -0.11   0.11  -0.02    -0.09   0.08  -0.01    -0.07   0.04  -0.01
    23   6     0.00  -0.03  -0.03    -0.04  -0.02  -0.00    -0.03   0.02  -0.04
    24   6     0.00  -0.08  -0.00    -0.03   0.04  -0.02    -0.08  -0.06   0.02
    25   1     0.02  -0.05  -0.01    -0.29  -0.14   0.06     0.07   0.20  -0.05
    26   1     0.05  -0.13  -0.04     0.21   0.09   0.20    -0.26  -0.14  -0.22
    27   6    -0.01  -0.04   0.06    -0.02  -0.02  -0.03     0.01  -0.01   0.04
    28   6     0.03   0.03  -0.01    -0.04   0.02  -0.01    -0.07  -0.03   0.02
    29   6     0.04  -0.08   0.10     0.07  -0.03   0.07     0.03   0.11  -0.10
    30   1     0.07  -0.04   0.12     0.03   0.00   0.08     0.08   0.14  -0.08
    31   6     0.13  -0.04  -0.01    -0.08   0.01   0.03     0.10   0.01   0.03
    32   1     0.10  -0.04  -0.03    -0.14  -0.05   0.12     0.07   0.04  -0.03
    33   6    -0.02   0.05   0.07     0.09  -0.05   0.06     0.08  -0.01   0.03
    34   6    -0.03   0.08  -0.07     0.03   0.03  -0.02     0.07   0.03  -0.03
    35   1     0.06   0.19  -0.10    -0.01  -0.02  -0.00     0.08   0.00  -0.05
    36   6    -0.00  -0.09  -0.01    -0.03  -0.07   0.01    -0.04   0.03  -0.01
    37   1    -0.05   0.12  -0.05    -0.11   0.10  -0.01    -0.01  -0.18   0.02
    38   1    -0.00  -0.20  -0.20    -0.06  -0.15  -0.12    -0.10   0.13   0.19
    39   6    -0.04  -0.08   0.05    -0.01   0.01   0.01    -0.02  -0.01   0.04
    40   1    -0.02  -0.08  -0.04     0.01   0.10  -0.13     0.01   0.11  -0.12
    41   1    -0.12  -0.18   0.07    -0.15  -0.05   0.03    -0.18  -0.04   0.06
    42   6    -0.04  -0.01   0.01    -0.03  -0.03   0.00    -0.01  -0.05  -0.02
    43   1     0.02   0.08   0.11    -0.00   0.01   0.05    -0.06  -0.11  -0.05
    44   6    -0.00   0.12  -0.10     0.15   0.09   0.09     0.15   0.04  -0.03
    45   1     0.09   0.23  -0.12     0.20   0.17   0.07     0.22   0.10  -0.04
    46   6     0.00  -0.04  -0.05     0.00   0.01  -0.00     0.01   0.06   0.07
    47   1     0.05  -0.06  -0.07     0.01   0.03  -0.02    -0.05   0.13   0.07
    48   6    -0.03   0.16   0.08     0.01  -0.11  -0.03    -0.01  -0.03   0.00
    49   1    -0.09   0.15   0.00     0.05  -0.16  -0.08    -0.01  -0.05  -0.04
    50   1    -0.07   0.27   0.07    -0.00  -0.05  -0.04    -0.03   0.04  -0.00
    51   6    -0.01  -0.00   0.01     0.00   0.12  -0.15    -0.02  -0.10   0.10
    52   1    -0.01  -0.02   0.01    -0.10   0.17  -0.13     0.03  -0.18   0.08
    53   6    -0.01   0.03  -0.04     0.01   0.03  -0.02     0.03   0.04  -0.06
    54   1    -0.05   0.04  -0.07     0.00   0.02  -0.01     0.05   0.00  -0.02
    55   6     0.00  -0.00   0.00    -0.00   0.00   0.00     0.00   0.01   0.01
    56   1    -0.01   0.02   0.01    -0.00   0.01  -0.01     0.01   0.00  -0.01
    57   1    -0.01  -0.02  -0.02     0.00   0.00   0.01     0.01   0.02   0.03
    58   1    -0.00   0.00   0.01     0.00   0.01   0.01     0.01   0.02   0.02
    59   6     0.00  -0.03  -0.00     0.00  -0.03   0.00    -0.00  -0.01   0.00
    60   1    -0.03   0.03  -0.04     0.01  -0.03   0.00     0.01  -0.01  -0.00
    61   1     0.00  -0.07  -0.02     0.01  -0.04   0.00    -0.00  -0.02  -0.00
    62   1     0.01  -0.07  -0.03    -0.00  -0.02   0.01    -0.01  -0.00   0.01
    63   6    -0.01   0.01   0.01     0.01  -0.01  -0.01     0.03  -0.03  -0.02
    64   1    -0.01  -0.03  -0.02     0.01  -0.03  -0.02     0.03  -0.00   0.01
    65   1    -0.04   0.03   0.02    -0.00  -0.00   0.00     0.04  -0.03  -0.03
    66   1    -0.04   0.02   0.02    -0.00  -0.01  -0.00     0.05  -0.03  -0.03
    67   6    -0.00  -0.00   0.00     0.01  -0.07   0.01    -0.00   0.03  -0.00
    68   1    -0.00   0.01   0.00     0.04  -0.11   0.00    -0.04   0.07   0.01
    69   1    -0.00  -0.01   0.01     0.03  -0.10   0.01    -0.03   0.08  -0.00
    70   1    -0.00  -0.01   0.01     0.01  -0.03  -0.04    -0.01  -0.03   0.06
    71   6     0.00  -0.01   0.01     0.00   0.00   0.00     0.00   0.00  -0.00
    72   1    -0.00  -0.02   0.06     0.07   0.02   0.01    -0.06  -0.02  -0.01
    73   1    -0.07   0.03  -0.02     0.04   0.00   0.02    -0.05   0.00  -0.02
    74   1     0.01  -0.02   0.07    -0.04   0.06  -0.04     0.05  -0.06   0.05
                     64                     65                     66
                      A                      A                      A
 Frequencies --    739.2866               760.6013               770.8500
 Red. masses --      2.7672                 3.3502                 1.1939
 Frc consts  --      0.8911                 1.1419                 0.4180
 IR Inten    --     40.5879                 2.0981               307.6462
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   8     0.00   0.08  -0.04     0.02  -0.01  -0.00    -0.01   0.00   0.00
     2   1    -0.04   0.06   0.05     0.04  -0.07   0.05     0.29  -0.16  -0.21
     3   8     0.00  -0.02  -0.00    -0.02   0.02  -0.00     0.00  -0.00   0.00
     4   1     0.06   0.09  -0.03    -0.06  -0.04   0.02     0.00   0.02  -0.00
     5   8     0.05   0.03  -0.02    -0.05  -0.01   0.01     0.01  -0.00   0.01
     6   8    -0.01  -0.00   0.01     0.01   0.00  -0.01    -0.00   0.00   0.00
     7   8     0.00  -0.03  -0.00    -0.02   0.01   0.02    -0.05   0.03  -0.02
     8   1    -0.04  -0.02  -0.06    -0.07  -0.08  -0.02     0.43  -0.29   0.72
     9   8    -0.01   0.00   0.01     0.02  -0.01  -0.01     0.00   0.01  -0.03
    10   8     0.01   0.01  -0.01     0.03   0.03  -0.00    -0.00   0.00   0.00
    11   8     0.02   0.01  -0.01    -0.00   0.01  -0.03     0.01   0.00  -0.00
    12   8    -0.05   0.02   0.01    -0.02  -0.02  -0.04    -0.01  -0.00   0.01
    13   7    -0.09  -0.04  -0.04     0.04  -0.00   0.02    -0.01   0.00  -0.01
    14   6     0.01  -0.02   0.01     0.09  -0.00  -0.13     0.02  -0.01  -0.02
    15   1     0.04   0.02  -0.08     0.14  -0.28   0.09     0.03  -0.04  -0.00
    16   1    -0.09  -0.06   0.01     0.31   0.20  -0.06     0.08  -0.02  -0.04
    17   6     0.06   0.02   0.03     0.04  -0.01  -0.01    -0.02  -0.00  -0.01
    18   6    -0.04  -0.05   0.01     0.02   0.03  -0.00    -0.00  -0.01   0.00
    19   1    -0.23   0.26   0.16     0.13  -0.15  -0.05    -0.03   0.03   0.01
    20   1     0.31   0.05  -0.03    -0.18  -0.02   0.00     0.03   0.00   0.00
    21   6    -0.01  -0.00   0.08     0.00  -0.04   0.18     0.01  -0.01   0.01
    22   1     0.06  -0.00   0.09     0.10  -0.02   0.22     0.03  -0.03   0.00
    23   6    -0.01  -0.02  -0.05     0.01   0.08  -0.01     0.01   0.03  -0.01
    24   6    -0.02  -0.02  -0.03    -0.04  -0.02   0.01     0.01   0.00   0.01
    25   1    -0.10  -0.14   0.01     0.02   0.09  -0.02     0.02   0.03   0.00
    26   1     0.11   0.00   0.09    -0.16  -0.03  -0.08     0.02  -0.02  -0.02
    27   6     0.00  -0.00  -0.06    -0.12   0.03   0.02     0.00   0.01   0.00
    28   6     0.03  -0.02   0.03     0.05   0.01  -0.02    -0.01   0.01  -0.01
    29   6     0.06   0.07  -0.10     0.05   0.02  -0.07    -0.03  -0.02  -0.01
    30   1     0.10  -0.03  -0.14     0.04  -0.05  -0.09    -0.03  -0.03  -0.01
    31   6     0.12  -0.11   0.09     0.02   0.00  -0.03     0.03  -0.01   0.00
    32   1     0.07  -0.15   0.14    -0.02   0.02  -0.08     0.02  -0.01   0.00
    33   6    -0.02   0.01  -0.01     0.07  -0.02   0.04    -0.01   0.00  -0.01
    34   6     0.03  -0.03   0.01    -0.17   0.05  -0.01     0.03   0.01   0.02
    35   1    -0.01  -0.06   0.04    -0.27   0.08   0.10     0.02  -0.03   0.00
    36   6    -0.03  -0.03  -0.07    -0.02  -0.02  -0.02     0.00   0.03   0.01
    37   1     0.04  -0.37  -0.01     0.03  -0.13  -0.01     0.02   0.00   0.01
    38   1    -0.01   0.14   0.23    -0.02   0.04   0.08     0.02   0.03   0.01
    39   6    -0.04  -0.02   0.01     0.03   0.02  -0.01    -0.01  -0.01   0.01
    40   1    -0.06  -0.02   0.13     0.04   0.11  -0.08    -0.01  -0.04   0.03
    41   1     0.09  -0.06  -0.00    -0.05   0.02   0.01     0.01   0.01   0.01
    42   6    -0.09   0.01  -0.02    -0.09   0.04   0.05     0.00   0.02   0.00
    43   1    -0.12  -0.02  -0.03    -0.09   0.04   0.00    -0.01  -0.01  -0.01
    44   6     0.01  -0.03   0.02     0.07   0.01   0.05    -0.01  -0.01   0.01
    45   1     0.00  -0.06   0.03     0.14   0.01   0.04    -0.03  -0.04   0.02
    46   6     0.00   0.00  -0.00    -0.02  -0.03  -0.09     0.00  -0.01  -0.01
    47   1     0.02   0.01  -0.02     0.08  -0.16  -0.08     0.01  -0.04   0.00
    48   6    -0.01   0.07   0.03     0.01  -0.06  -0.02     0.00  -0.00  -0.00
    49   1    -0.04   0.08   0.03     0.00  -0.10  -0.09     0.01  -0.00   0.00
    50   1    -0.02   0.08   0.03    -0.00   0.04  -0.03     0.01  -0.01  -0.00
    51   6     0.01   0.04  -0.04    -0.01  -0.05   0.05     0.00   0.01  -0.00
    52   1    -0.03   0.04  -0.03     0.01  -0.08   0.04     0.01   0.02  -0.01
    53   6     0.00   0.04   0.10     0.05   0.01   0.10    -0.01  -0.02   0.00
    54   1    -0.10  -0.00   0.07    -0.09   0.02   0.02    -0.04  -0.06   0.01
    55   6    -0.00   0.00   0.00    -0.01  -0.02  -0.02    -0.00  -0.00  -0.00
    56   1    -0.02   0.01   0.05    -0.02  -0.02   0.04    -0.01   0.01   0.00
    57   1    -0.02  -0.01  -0.00    -0.02  -0.03  -0.02    -0.00  -0.00   0.00
    58   1    -0.02  -0.02  -0.02    -0.04  -0.06  -0.06    -0.01  -0.00  -0.01
    59   6    -0.00   0.02   0.00     0.01  -0.03  -0.00    -0.01  -0.00   0.00
    60   1     0.00   0.01   0.00    -0.02  -0.01  -0.01    -0.00  -0.03   0.02
    61   1    -0.00   0.01   0.00     0.00  -0.03  -0.01    -0.02   0.03   0.01
    62   1    -0.00   0.03  -0.00     0.01  -0.07  -0.01    -0.02  -0.00   0.04
    63   6     0.00  -0.00  -0.00    -0.01   0.02   0.01    -0.00   0.01   0.00
    64   1     0.01  -0.02  -0.01    -0.01  -0.05  -0.03    -0.00   0.00   0.00
    65   1    -0.01   0.01   0.01    -0.05   0.04   0.03    -0.01   0.01   0.00
    66   1    -0.00  -0.00   0.00    -0.05   0.02   0.03    -0.01   0.01   0.01
    67   6     0.00  -0.01   0.00    -0.00   0.02  -0.00    -0.00  -0.00  -0.00
    68   1     0.01  -0.02  -0.00    -0.02   0.03   0.00     0.00  -0.00  -0.00
    69   1     0.01  -0.02   0.00    -0.01   0.04  -0.00     0.00  -0.00   0.00
    70   1     0.00   0.01  -0.02    -0.00  -0.01   0.02    -0.00   0.00  -0.00
    71   6     0.01  -0.01   0.02    -0.00   0.01  -0.01     0.00  -0.00   0.00
    72   1     0.20   0.02   0.12    -0.12  -0.00  -0.09     0.03  -0.00   0.02
    73   1     0.05   0.06   0.04    -0.02  -0.05  -0.01     0.00   0.01   0.00
    74   1    -0.11   0.16  -0.07     0.07  -0.10   0.04    -0.02   0.02  -0.01
                     67                     68                     69
                      A                      A                      A
 Frequencies --    783.3703               791.9015               807.7950
 Red. masses --      5.4209                 2.8784                 2.3790
 Frc consts  --      1.9600                 1.0635                 0.9146
 IR Inten    --     37.0215                22.1704                 2.3694
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   8    -0.01   0.02  -0.01    -0.01   0.04  -0.02     0.00   0.01  -0.01
     2   1    -0.06   0.05   0.03     0.11  -0.02  -0.11     0.01  -0.03   0.04
     3   8     0.01  -0.00  -0.00     0.01  -0.02   0.00    -0.00   0.01  -0.00
     4   1    -0.08   0.08  -0.00     0.04  -0.01  -0.00    -0.01  -0.00   0.00
     5   8     0.01  -0.09   0.02    -0.00   0.01  -0.02    -0.02   0.00  -0.01
     6   8     0.02  -0.01  -0.02     0.00  -0.00  -0.01    -0.00   0.00   0.00
     7   8     0.01  -0.03  -0.00    -0.02  -0.07  -0.03    -0.02  -0.03  -0.02
     8   1    -0.07   0.05  -0.13     0.17  -0.17   0.26     0.03  -0.10   0.06
     9   8    -0.01  -0.00   0.01     0.00   0.01  -0.00     0.01   0.00  -0.00
    10   8     0.01   0.00   0.00     0.03   0.01  -0.00    -0.06  -0.02  -0.01
    11   8    -0.01  -0.01   0.00    -0.02  -0.00  -0.00     0.01  -0.01   0.02
    12   8    -0.05  -0.10   0.05     0.06   0.00   0.03     0.00  -0.01  -0.01
    13   7     0.01  -0.02  -0.00     0.03  -0.01   0.01     0.00  -0.01  -0.00
    14   6    -0.02   0.01   0.02    -0.04   0.02   0.01     0.16  -0.04   0.06
    15   1    -0.03   0.05  -0.01    -0.04   0.02   0.02     0.21   0.29  -0.37
    16   1    -0.09   0.02   0.03    -0.09   0.08   0.05    -0.15  -0.47  -0.11
    17   6     0.04   0.03  -0.03     0.06  -0.00   0.03     0.02  -0.01   0.00
    18   6    -0.03  -0.01   0.02     0.02   0.06   0.01     0.00   0.03   0.01
    19   1    -0.06   0.04   0.02     0.19  -0.21  -0.04     0.09  -0.11  -0.02
    20   1     0.03   0.01   0.00    -0.27  -0.01  -0.02    -0.16  -0.00  -0.01
    21   6    -0.03   0.04  -0.02    -0.04   0.04   0.03    -0.04   0.07  -0.14
    22   1    -0.06   0.05  -0.02    -0.08   0.09   0.06    -0.03  -0.03  -0.21
    23   6     0.20   0.46  -0.10    -0.01  -0.09   0.06     0.00   0.03   0.01
    24   6    -0.03  -0.03   0.05    -0.04  -0.01  -0.03    -0.00   0.01  -0.00
    25   1     0.02   0.25  -0.00     0.00  -0.16  -0.02    -0.02  -0.02   0.01
    26   1     0.09  -0.25  -0.22    -0.03   0.05   0.07    -0.01   0.04   0.04
    27   6     0.03  -0.01  -0.01     0.03  -0.01  -0.01    -0.04   0.00  -0.01
    28   6    -0.00  -0.01   0.01    -0.00  -0.01   0.02     0.05  -0.01   0.04
    29   6     0.05   0.01   0.04     0.14   0.06   0.02     0.01  -0.01   0.03
    30   1     0.03   0.03   0.05     0.15   0.06   0.02     0.03  -0.08   0.01
    31   6    -0.05   0.00  -0.05    -0.14   0.02  -0.05     0.01  -0.03  -0.02
    32   1    -0.03   0.00  -0.04    -0.10   0.03  -0.05    -0.02  -0.02  -0.06
    33   6    -0.04   0.01  -0.06    -0.05   0.01  -0.05     0.01  -0.01   0.03
    34   6     0.02   0.01  -0.02     0.04  -0.01   0.00    -0.10   0.03  -0.00
    35   1     0.07   0.06  -0.04     0.07  -0.01  -0.02    -0.13   0.05   0.04
    36   6     0.00  -0.07  -0.00    -0.00  -0.13  -0.03     0.01  -0.00  -0.05
    37   1    -0.05   0.08  -0.02    -0.07  -0.03  -0.04    -0.07  -0.19   0.01
    38   1    -0.05  -0.14  -0.11    -0.09  -0.16  -0.07     0.14   0.09   0.10
    39   6    -0.17  -0.11   0.11    -0.05   0.01  -0.04     0.02   0.01  -0.01
    40   1    -0.21  -0.16   0.37    -0.09   0.03   0.23     0.02   0.03  -0.03
    41   1     0.12   0.08   0.06     0.23  -0.00  -0.08    -0.00  -0.00  -0.01
    42   6    -0.01  -0.03  -0.00    -0.05  -0.04   0.01    -0.02   0.01  -0.09
    43   1     0.05   0.06   0.05     0.04   0.09   0.07    -0.05   0.00   0.04
    44   6    -0.03   0.01  -0.02    -0.04  -0.04  -0.04    -0.00  -0.00   0.02
    45   1    -0.01   0.02  -0.02    -0.14  -0.03  -0.03     0.02  -0.00   0.02
    46   6    -0.01   0.01  -0.01    -0.02   0.02  -0.04     0.05  -0.03   0.10
    47   1    -0.01   0.05  -0.03     0.00   0.05  -0.07    -0.08   0.12   0.09
    48   6     0.02  -0.07  -0.05    -0.01   0.06   0.01     0.00  -0.02  -0.00
    49   1     0.04  -0.07  -0.04    -0.02   0.12   0.10     0.00  -0.05  -0.05
    50   1     0.05  -0.08  -0.06     0.00  -0.06   0.02     0.00   0.04  -0.01
    51   6     0.03   0.04  -0.00     0.03  -0.01   0.04    -0.00  -0.00  -0.00
    52   1     0.09   0.04  -0.02     0.01  -0.06   0.04    -0.02  -0.01   0.00
    53   6     0.02   0.04   0.02     0.08   0.11   0.08    -0.03   0.04   0.07
    54   1     0.04   0.05   0.03     0.04   0.08   0.08     0.04   0.01   0.13
    55   6    -0.00  -0.00   0.00    -0.01  -0.01  -0.01     0.00   0.01   0.02
    56   1     0.00  -0.00  -0.02    -0.00  -0.01  -0.02     0.01   0.02  -0.02
    57   1     0.00   0.00   0.00    -0.00   0.00   0.01     0.01   0.02   0.01
    58   1     0.01   0.01   0.01    -0.00  -0.01  -0.01     0.02   0.05   0.05
    59   6     0.00   0.00  -0.00    -0.01   0.02   0.00     0.00  -0.01  -0.00
    60   1     0.00   0.01  -0.01    -0.01   0.02   0.00    -0.02   0.01  -0.01
    61   1     0.01  -0.01  -0.00    -0.01   0.02  -0.00    -0.00  -0.01  -0.01
    62   1     0.00   0.00  -0.01    -0.01   0.02   0.01     0.00  -0.04  -0.01
    63   6     0.01  -0.01  -0.00     0.01  -0.01  -0.01    -0.03   0.04   0.02
    64   1     0.01  -0.01  -0.01     0.01  -0.05  -0.03    -0.03   0.10   0.07
    65   1     0.00  -0.01  -0.00    -0.01  -0.00   0.00     0.00   0.03   0.02
    66   1     0.00  -0.00  -0.00    -0.01  -0.01   0.00     0.02   0.02  -0.00
    67   6     0.00  -0.02   0.01     0.00   0.01  -0.00    -0.00   0.00  -0.00
    68   1    -0.00  -0.02   0.01    -0.01   0.02   0.00     0.00   0.00  -0.00
    69   1    -0.00  -0.01   0.01    -0.00   0.02   0.00    -0.00   0.00  -0.00
    70   1    -0.00  -0.04   0.02     0.00  -0.01   0.01     0.00   0.01  -0.00
    71   6     0.00  -0.01   0.02     0.01   0.01   0.00     0.01   0.01   0.01
    72   1     0.04   0.01  -0.01    -0.22  -0.01  -0.14    -0.12  -0.00  -0.09
    73   1     0.07  -0.02   0.04    -0.04  -0.10  -0.01     0.01  -0.07   0.01
    74   1    -0.03   0.03  -0.05     0.14  -0.18   0.11     0.09  -0.11   0.06
                     70                     71                     72
                      A                      A                      A
 Frequencies --    816.3541               861.1498               887.0736
 Red. masses --      1.6971                 2.7586                 2.9914
 Frc consts  --      0.6664                 1.2053                 1.3869
 IR Inten    --     34.9124                18.6865                56.1624
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   8    -0.01  -0.03   0.00     0.00   0.04  -0.03     0.01  -0.02   0.01
     2   1     0.00   0.01  -0.06     0.02   0.02  -0.03     0.03  -0.09   0.09
     3   8    -0.00   0.00   0.00     0.00   0.01  -0.00    -0.01  -0.01   0.01
     4   1     0.00  -0.01   0.00     0.01   0.01  -0.01    -0.08  -0.06   0.03
     5   8    -0.03  -0.01  -0.00     0.01   0.01   0.01     0.11  -0.01   0.07
     6   8    -0.00   0.00   0.00    -0.01   0.01   0.02    -0.00  -0.00  -0.00
     7   8    -0.02  -0.04  -0.02    -0.01  -0.06  -0.02     0.01  -0.00   0.01
     8   1     0.02  -0.07   0.04     0.03  -0.05   0.02    -0.01   0.05  -0.03
     9   8     0.01   0.00  -0.01    -0.01  -0.00  -0.01    -0.00  -0.00  -0.01
    10   8    -0.00  -0.00   0.00     0.00  -0.01   0.02    -0.02  -0.01   0.00
    11   8    -0.01  -0.00   0.00     0.00  -0.00   0.00     0.01   0.00   0.00
    12   8     0.03  -0.01  -0.00    -0.02   0.00  -0.02    -0.06   0.05   0.02
    13   7     0.06   0.04   0.02    -0.03  -0.01  -0.02     0.02  -0.02  -0.01
    14   6     0.03   0.00   0.01     0.00   0.06  -0.01     0.08   0.04  -0.04
    15   1     0.03   0.03  -0.03     0.04   0.03  -0.05     0.09   0.07  -0.09
    16   1    -0.01  -0.03  -0.01    -0.13   0.17   0.05     0.03  -0.01  -0.06
    17   6     0.01  -0.01  -0.03    -0.11   0.02  -0.04     0.02   0.05  -0.04
    18   6    -0.03  -0.09  -0.01    -0.02   0.01   0.01    -0.00   0.01   0.00
    19   1    -0.30   0.31  -0.04     0.00  -0.02   0.03     0.01  -0.00   0.02
    20   1     0.40  -0.00   0.07    -0.05   0.01  -0.02    -0.02   0.01  -0.02
    21   6    -0.02   0.03  -0.02    -0.02   0.03  -0.03    -0.00   0.00  -0.03
    22   1    -0.04   0.03  -0.02    -0.05   0.05  -0.02     0.03  -0.03  -0.05
    23   6    -0.00  -0.03   0.03    -0.00   0.02  -0.01    -0.04  -0.08  -0.06
    24   6    -0.02  -0.02   0.01     0.02   0.00   0.03    -0.01  -0.11   0.03
    25   1     0.07   0.04  -0.02    -0.05   0.16   0.02     0.08   0.20  -0.04
    26   1    -0.13  -0.01  -0.05    -0.08  -0.00  -0.05     0.02  -0.31  -0.28
    27   6    -0.00   0.03   0.04     0.02  -0.01  -0.01    -0.07  -0.01  -0.04
    28   6     0.01  -0.01   0.02     0.02  -0.01   0.04    -0.03   0.00   0.00
    29   6     0.03   0.01   0.02    -0.06   0.08  -0.02    -0.02   0.01  -0.02
    30   1     0.02   0.02   0.02    -0.12   0.07  -0.03    -0.12  -0.02  -0.05
    31   6    -0.02   0.11  -0.04     0.10  -0.07   0.00    -0.10   0.07   0.03
    32   1     0.01   0.16  -0.12     0.07  -0.09   0.02    -0.01   0.02   0.16
    33   6     0.01  -0.00  -0.00     0.01   0.00   0.05     0.08   0.04  -0.12
    34   6    -0.06   0.01   0.00     0.01  -0.03   0.03    -0.02  -0.01   0.03
    35   1    -0.05   0.03   0.01     0.03  -0.05   0.01    -0.13  -0.07   0.12
    36   6     0.00  -0.04  -0.00     0.04  -0.12   0.01     0.01  -0.01   0.03
    37   1    -0.04   0.03  -0.01     0.14   0.16  -0.09     0.01   0.11   0.01
    38   1    -0.02  -0.07  -0.05    -0.24  -0.25  -0.20    -0.12  -0.06  -0.05
    39   6     0.02   0.02  -0.02     0.12   0.01   0.02    -0.04  -0.04   0.07
    40   1     0.02   0.05  -0.02     0.19  -0.04  -0.36    -0.02  -0.00  -0.03
    41   1     0.02   0.02  -0.02    -0.28   0.02   0.07    -0.13   0.08   0.07
    42   6    -0.01  -0.01  -0.00     0.09  -0.09   0.04     0.05  -0.06  -0.00
    43   1     0.03   0.05   0.05     0.25   0.12   0.17     0.07  -0.03   0.07
    44   6    -0.01  -0.02  -0.02    -0.07   0.02   0.02     0.12  -0.01   0.00
    45   1    -0.01  -0.03  -0.01    -0.04  -0.08   0.03     0.05  -0.08   0.02
    46   6     0.00   0.00  -0.01    -0.02   0.01  -0.10     0.02  -0.02  -0.04
    47   1    -0.01   0.04  -0.02    -0.01   0.05  -0.14    -0.02   0.03  -0.06
    48   6    -0.00   0.01   0.00     0.00  -0.05   0.01    -0.00   0.12  -0.05
    49   1    -0.01   0.01   0.00     0.04  -0.13  -0.11    -0.11   0.36   0.33
    50   1    -0.00   0.00   0.00     0.01   0.10  -0.01    -0.04  -0.30   0.01
    51   6    -0.00  -0.04   0.04    -0.05  -0.03  -0.04     0.00   0.02  -0.02
    52   1     0.03  -0.04   0.04    -0.04   0.04  -0.03     0.06   0.08  -0.02
    53   6     0.03   0.04   0.03     0.00   0.09   0.09    -0.08   0.01   0.07
    54   1     0.04   0.03   0.04     0.10   0.09   0.15    -0.06  -0.02   0.10
    55   6    -0.00  -0.00  -0.00    -0.00  -0.00  -0.00     0.00   0.00   0.01
    56   1     0.00  -0.00  -0.01    -0.00   0.01  -0.01    -0.00   0.01   0.01
    57   1     0.00   0.00   0.00    -0.00   0.00   0.00    -0.00  -0.00  -0.00
    58   1     0.00   0.01   0.01     0.00   0.01   0.01    -0.00   0.01   0.01
    59   6     0.00  -0.01  -0.00    -0.00   0.00  -0.00    -0.00  -0.00  -0.00
    60   1    -0.01  -0.00  -0.00     0.01  -0.02   0.01     0.00  -0.02   0.01
    61   1    -0.00   0.00  -0.00     0.00   0.01   0.01    -0.00   0.01   0.00
    62   1     0.00  -0.02   0.00    -0.00   0.02   0.01    -0.00   0.02   0.00
    63   6    -0.00   0.00   0.00    -0.00   0.01   0.01    -0.02   0.02   0.02
    64   1    -0.00   0.01   0.00    -0.01   0.00  -0.02    -0.02   0.04   0.02
    65   1    -0.00   0.01   0.00    -0.00  -0.00  -0.00    -0.01   0.02   0.01
    66   1    -0.00   0.00   0.00    -0.02   0.02   0.02    -0.02   0.03   0.02
    67   6    -0.00   0.02  -0.01    -0.00   0.01  -0.00    -0.00  -0.01   0.00
    68   1    -0.01   0.02  -0.00     0.01  -0.01  -0.00     0.00  -0.01   0.00
    69   1    -0.01   0.02  -0.00     0.00  -0.00  -0.00     0.01  -0.02   0.01
    70   1    -0.00   0.01   0.01    -0.00   0.03  -0.03    -0.00  -0.00  -0.00
    71   6    -0.02  -0.03  -0.01     0.01   0.00   0.02     0.00   0.00   0.01
    72   1     0.37   0.01   0.23    -0.03   0.00  -0.04    -0.03   0.00  -0.03
    73   1     0.09   0.17   0.04     0.05  -0.04   0.03     0.01  -0.03   0.01
    74   1    -0.27   0.32  -0.24     0.04  -0.04   0.02     0.03  -0.03   0.01
                     73                     74                     75
                      A                      A                      A
 Frequencies --    892.0869               899.5316               913.8587
 Red. masses --      2.3458                 2.9192                 3.7717
 Frc consts  --      1.0999                 1.3917                 1.8559
 IR Inten    --     22.1131                11.7125                 6.6004
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   8     0.01  -0.00   0.00    -0.00   0.01   0.01     0.00   0.06  -0.05
     2   1     0.02  -0.01   0.00     0.04  -0.09   0.08    -0.03   0.11  -0.08
     3   8    -0.00  -0.00  -0.00     0.02  -0.00   0.01     0.01  -0.00   0.00
     4   1    -0.01  -0.01   0.00    -0.03  -0.02   0.01    -0.04  -0.02   0.02
     5   8     0.03  -0.02   0.01    -0.03   0.02   0.02     0.05   0.01   0.04
     6   8    -0.02   0.01   0.04     0.00  -0.00  -0.02     0.00  -0.00  -0.01
     7   8     0.00   0.00   0.02     0.02   0.05   0.04    -0.02  -0.01  -0.03
     8   1    -0.01  -0.05   0.02    -0.01   0.05   0.00    -0.03  -0.06  -0.03
     9   8     0.01  -0.00   0.01    -0.02  -0.00   0.01    -0.01   0.00  -0.06
    10   8     0.01   0.01  -0.01     0.01   0.01  -0.00     0.03   0.03  -0.00
    11   8    -0.02  -0.00  -0.00    -0.01   0.00  -0.00    -0.03  -0.02   0.02
    12   8    -0.01   0.00   0.01     0.02   0.00  -0.01    -0.04   0.03  -0.00
    13   7     0.01  -0.00   0.02     0.01  -0.01  -0.12    -0.03  -0.02   0.02
    14   6    -0.05  -0.05  -0.00    -0.04  -0.03   0.01    -0.03  -0.07   0.08
    15   1    -0.12  -0.07   0.14    -0.07  -0.04   0.07     0.08  -0.06  -0.09
    16   1     0.17  -0.07  -0.04     0.07  -0.06  -0.02    -0.24  -0.04   0.13
    17   6    -0.04  -0.02   0.01     0.01   0.09  -0.04    -0.01   0.03  -0.06
    18   6     0.02  -0.00  -0.01    -0.12   0.03   0.04     0.02  -0.01  -0.00
    19   1     0.02  -0.01   0.01    -0.14   0.04  -0.03     0.03  -0.02   0.03
    20   1     0.02  -0.01   0.01    -0.15   0.06  -0.08     0.02  -0.01   0.01
    21   6     0.00   0.00   0.01     0.01  -0.01   0.01    -0.00   0.07  -0.07
    22   1    -0.02  -0.01   0.00     0.02  -0.03  -0.01    -0.06  -0.01  -0.14
    23   6     0.01   0.02  -0.02    -0.02  -0.04   0.04    -0.03  -0.04  -0.02
    24   6     0.03  -0.02   0.03    -0.04  -0.07   0.03    -0.01  -0.04   0.01
    25   1    -0.17   0.23   0.04     0.15   0.11  -0.04     0.08   0.03  -0.02
    26   1     0.06  -0.11  -0.10    -0.20  -0.11  -0.16    -0.03  -0.09  -0.09
    27   6    -0.01  -0.00  -0.00     0.00  -0.07  -0.11     0.00   0.03   0.08
    28   6    -0.02   0.02  -0.06    -0.02  -0.00  -0.05     0.10  -0.04   0.10
    29   6     0.03  -0.02   0.05    -0.00  -0.02   0.04    -0.02  -0.04  -0.06
    30   1     0.07  -0.07   0.04    -0.01  -0.04   0.03    -0.12   0.13  -0.01
    31   6    -0.06   0.04   0.03     0.09   0.02  -0.12     0.01  -0.10  -0.03
    32   1    -0.02   0.03   0.06     0.03   0.02  -0.17     0.00  -0.12  -0.02
    33   6     0.02   0.01  -0.03    -0.01   0.03  -0.02     0.01   0.02  -0.02
    34   6     0.02  -0.03   0.01     0.03  -0.05   0.03    -0.06   0.05   0.05
    35   1     0.03  -0.01   0.01     0.02  -0.07   0.04    -0.09  -0.02   0.05
    36   6     0.00  -0.03  -0.08     0.01  -0.02  -0.03    -0.06  -0.04   0.08
    37   1    -0.03  -0.23  -0.03    -0.02  -0.08  -0.02     0.04   0.29  -0.01
    38   1     0.22   0.07   0.08     0.13  -0.00  -0.01    -0.04  -0.19  -0.20
    39   6     0.11  -0.03   0.07     0.01   0.02  -0.02    -0.02   0.00   0.00
    40   1     0.19  -0.15  -0.40     0.01   0.09   0.00    -0.03   0.04   0.05
    41   1    -0.38   0.08   0.12     0.02   0.06  -0.02     0.03   0.01  -0.01
    42   6    -0.08   0.07  -0.02    -0.03   0.05  -0.01    -0.10   0.18   0.06
    43   1    -0.09   0.06  -0.06    -0.03   0.05  -0.05     0.00   0.33   0.16
    44   6    -0.04  -0.04  -0.07    -0.04   0.08   0.07     0.02   0.05   0.08
    45   1    -0.10  -0.06  -0.06    -0.10   0.04   0.08     0.06  -0.06   0.10
    46   6     0.00   0.01   0.11    -0.00   0.01   0.05    -0.04   0.01   0.01
    47   1     0.01  -0.05   0.14     0.01  -0.02   0.06     0.00  -0.04   0.02
    48   6    -0.01   0.03  -0.00     0.00  -0.01  -0.03     0.00   0.01  -0.03
    49   1    -0.02   0.07   0.06     0.02   0.03   0.05    -0.02   0.09   0.10
    50   1    -0.01  -0.03   0.01     0.01  -0.11  -0.02    -0.01  -0.13  -0.01
    51   6    -0.06  -0.01  -0.09     0.00  -0.01   0.05     0.01   0.01   0.01
    52   1    -0.12   0.05  -0.07     0.09  -0.00   0.03     0.06   0.04   0.00
    53   6     0.12   0.05   0.01     0.04  -0.01  -0.00     0.20  -0.10  -0.10
    54   1     0.22   0.10   0.03     0.06   0.03  -0.01     0.28  -0.15  -0.03
    55   6    -0.01  -0.00  -0.01    -0.00  -0.00  -0.00    -0.01  -0.02  -0.02
    56   1     0.01  -0.02  -0.03     0.00  -0.01  -0.01     0.02  -0.04  -0.09
    57   1     0.01   0.01   0.02     0.00   0.00   0.00     0.02   0.01   0.00
    58   1     0.01  -0.00  -0.00     0.00  -0.00  -0.00     0.03   0.01   0.01
    59   6    -0.01   0.02  -0.00    -0.01   0.01   0.00     0.02  -0.06   0.00
    60   1    -0.01   0.02  -0.00     0.01  -0.00   0.01     0.03  -0.12   0.04
    61   1    -0.01   0.02  -0.00     0.00   0.00   0.01     0.01  -0.01   0.02
    62   1    -0.01   0.02  -0.00    -0.01   0.03   0.00     0.01  -0.03   0.02
    63   6     0.01  -0.02  -0.02     0.01  -0.01  -0.01     0.02  -0.02  -0.02
    64   1     0.02  -0.02   0.00     0.01  -0.01  -0.00     0.02  -0.07  -0.04
    65   1     0.01  -0.01  -0.00     0.01  -0.01  -0.00    -0.01   0.00   0.01
    66   1     0.03  -0.03  -0.02     0.01  -0.02  -0.01    -0.00  -0.02  -0.00
    67   6    -0.01   0.02  -0.00     0.00  -0.01   0.00     0.00  -0.01   0.00
    68   1     0.02  -0.03  -0.01    -0.01   0.01   0.01    -0.00   0.00   0.00
    69   1     0.01  -0.03  -0.01    -0.01   0.01   0.01    -0.00  -0.00   0.01
    70   1    -0.01   0.07  -0.06     0.00  -0.03   0.03     0.00  -0.02   0.02
    71   6    -0.01   0.01  -0.02     0.05  -0.04   0.15    -0.01   0.01  -0.03
    72   1    -0.02  -0.00   0.01     0.04   0.04  -0.15    -0.02  -0.01   0.04
    73   1    -0.08   0.03  -0.05     0.51  -0.25   0.33    -0.13   0.05  -0.08
    74   1    -0.00   0.00   0.02     0.05  -0.04  -0.16    -0.00   0.00   0.05
                     76                     77                     78
                      A                      A                      A
 Frequencies --    928.0731               936.2264               961.6357
 Red. masses --      2.5073                 2.7757                 4.2321
 Frc consts  --      1.2724                 1.4334                 2.3058
 IR Inten    --     19.1671                41.8366                93.7536
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   8     0.01  -0.01   0.00    -0.01  -0.02   0.02     0.01  -0.00   0.00
     2   1    -0.05   0.07  -0.01     0.04  -0.11   0.06    -0.03   0.08  -0.05
     3   8     0.01  -0.00   0.01    -0.02   0.01  -0.02     0.02   0.00  -0.01
     4   1    -0.05  -0.01   0.01     0.14   0.02  -0.04     0.11   0.00  -0.02
     5   8    -0.03   0.02   0.01     0.13  -0.05   0.01     0.22  -0.05   0.06
     6   8     0.01  -0.01  -0.03     0.01  -0.00  -0.02     0.00  -0.01  -0.01
     7   8     0.00  -0.02   0.01     0.01   0.02   0.01    -0.01  -0.01   0.01
     8   1    -0.04   0.05  -0.08     0.02  -0.02   0.04    -0.03  -0.01  -0.04
     9   8    -0.02  -0.00  -0.04     0.02  -0.00   0.06    -0.03   0.02  -0.07
    10   8    -0.02  -0.01  -0.01     0.00   0.00  -0.00     0.00   0.00  -0.00
    11   8     0.00  -0.00  -0.00    -0.01  -0.01   0.01     0.01   0.01  -0.01
    12   8     0.01  -0.00  -0.01    -0.08   0.03   0.01    -0.12   0.06   0.01
    13   7    -0.01   0.00   0.05     0.02   0.02  -0.03     0.01   0.02   0.02
    14   6    -0.01   0.03  -0.10    -0.00  -0.00  -0.03    -0.01  -0.04   0.02
    15   1    -0.14  -0.08   0.22    -0.02  -0.05   0.05    -0.05   0.04   0.01
    16   1     0.37   0.09  -0.12     0.11   0.02  -0.03     0.02  -0.15  -0.03
    17   6    -0.06   0.03  -0.04    -0.04   0.01  -0.01     0.02  -0.00  -0.05
    18   6     0.04  -0.02   0.01    -0.02   0.01  -0.00     0.01  -0.01   0.03
    19   1     0.05  -0.03   0.03    -0.03   0.02  -0.02     0.02  -0.03  -0.07
    20   1     0.05  -0.04   0.08    -0.02   0.02  -0.03     0.02  -0.03   0.10
    21   6    -0.01  -0.00  -0.07     0.00   0.01  -0.07    -0.00  -0.04   0.10
    22   1     0.02  -0.05  -0.10     0.03  -0.07  -0.13     0.00   0.02   0.15
    23   6    -0.01  -0.02   0.03    -0.02  -0.00  -0.08    -0.05  -0.03  -0.10
    24   6     0.01  -0.00  -0.00    -0.01   0.06  -0.01    -0.02   0.02   0.00
    25   1     0.17  -0.09  -0.03     0.09  -0.11  -0.00    -0.02  -0.00   0.00
    26   1     0.03  -0.01   0.00    -0.07   0.16   0.10    -0.13   0.07   0.02
    27   6    -0.02   0.04   0.07    -0.02  -0.05  -0.08     0.02   0.02   0.06
    28   6    -0.07   0.03  -0.07    -0.02  -0.00  -0.01    -0.01   0.01  -0.06
    29   6    -0.09   0.00   0.03    -0.07  -0.00  -0.03     0.05   0.00   0.07
    30   1    -0.11  -0.13  -0.03    -0.13  -0.02  -0.04     0.03   0.04   0.09
    31   6     0.06  -0.07  -0.02    -0.07   0.09   0.05    -0.12  -0.08  -0.17
    32   1     0.02  -0.06  -0.06     0.09   0.05   0.21     0.06  -0.02  -0.22
    33   6    -0.01   0.03   0.00    -0.01  -0.06   0.07    -0.04  -0.01   0.04
    34   6     0.07   0.01   0.04    -0.00  -0.04  -0.07     0.02   0.07   0.08
    35   1     0.07  -0.07   0.01    -0.04   0.02  -0.01     0.08   0.02  -0.01
    36   6     0.00  -0.06  -0.08    -0.02  -0.05   0.00     0.06  -0.00  -0.02
    37   1     0.06  -0.22  -0.07     0.08   0.03  -0.04    -0.14   0.01   0.03
    38   1     0.07   0.01   0.04    -0.04  -0.09  -0.06     0.20  -0.01  -0.04
    39   6    -0.08   0.00  -0.02    -0.02   0.02  -0.05     0.04   0.01  -0.02
    40   1    -0.12   0.06   0.22    -0.06   0.08   0.14     0.04   0.01  -0.05
    41   1     0.18  -0.04  -0.05     0.17  -0.06  -0.07    -0.02  -0.05  -0.01
    42   6     0.02   0.00   0.01    -0.02   0.06   0.04     0.00  -0.05  -0.09
    43   1     0.06   0.06   0.10     0.06   0.18   0.14    -0.04  -0.15  -0.30
    44   6     0.04   0.05   0.02     0.05  -0.06  -0.05    -0.03   0.11   0.08
    45   1     0.14  -0.04   0.02     0.21  -0.01  -0.07    -0.04   0.04   0.10
    46   6     0.03  -0.00   0.09    -0.00  -0.00   0.03    -0.01   0.02   0.02
    47   1     0.03  -0.09   0.14     0.01  -0.06   0.06    -0.03   0.11  -0.01
    48   6     0.01  -0.02  -0.03    -0.01  -0.03   0.10    -0.01  -0.04   0.07
    49   1     0.02   0.02   0.05     0.01  -0.24  -0.27     0.03  -0.20  -0.20
    50   1     0.01  -0.12  -0.02     0.01   0.39   0.05     0.02   0.27   0.03
    51   6     0.02   0.03   0.04     0.01  -0.01   0.05    -0.00  -0.00   0.02
    52   1     0.08   0.03   0.02     0.05  -0.03   0.04     0.01  -0.02   0.02
    53   6     0.02   0.04   0.11     0.07  -0.02   0.05    -0.07   0.08  -0.01
    54   1     0.29   0.10   0.22     0.24  -0.03   0.14    -0.21   0.19  -0.15
    55   6    -0.00   0.01   0.01    -0.00   0.00   0.00     0.00   0.00  -0.00
    56   1     0.00   0.01  -0.01     0.01  -0.01  -0.04    -0.01   0.02   0.06
    57   1     0.01   0.02   0.02     0.01   0.02   0.01    -0.02  -0.02  -0.00
    58   1     0.02   0.02   0.02     0.02   0.02   0.02    -0.02  -0.03  -0.03
    59   6     0.01  -0.03  -0.00    -0.01   0.06   0.00     0.02  -0.09   0.00
    60   1     0.04  -0.10   0.04    -0.05   0.14  -0.05     0.07  -0.17   0.05
    61   1     0.01   0.01   0.02    -0.01  -0.00  -0.02     0.02  -0.02   0.03
    62   1     0.00   0.02   0.02    -0.01   0.00  -0.03     0.01  -0.03   0.04
    63   6    -0.01   0.00   0.00     0.00  -0.00  -0.00     0.00  -0.01  -0.00
    64   1    -0.01   0.04   0.03     0.01  -0.01  -0.00     0.00  -0.00   0.01
    65   1     0.02  -0.00  -0.00    -0.00   0.00   0.00     0.01  -0.01  -0.01
    66   1     0.02  -0.01  -0.02     0.01  -0.01  -0.00     0.01  -0.01  -0.01
    67   6     0.00  -0.03   0.01     0.01  -0.01   0.00     0.00   0.00  -0.00
    68   1    -0.01   0.00   0.01    -0.01   0.01   0.01    -0.01   0.01   0.00
    69   1    -0.01   0.00   0.01    -0.01   0.02   0.00    -0.00   0.01  -0.00
    70   1     0.00  -0.07   0.05     0.00  -0.04   0.04     0.00  -0.02   0.02
    71   6    -0.03   0.01  -0.06     0.01  -0.01   0.04    -0.01  -0.01  -0.03
    72   1     0.00  -0.02   0.07     0.00   0.01  -0.04     0.07  -0.02   0.08
    73   1    -0.18   0.11  -0.12     0.11  -0.06   0.07    -0.08   0.08  -0.05
    74   1    -0.05   0.04   0.03     0.02  -0.02  -0.03    -0.07   0.07  -0.03
                     79                     80                     81
                      A                      A                      A
 Frequencies --    967.1964               977.1476              1004.1319
 Red. masses --      2.2421                 2.4127                 2.1654
 Frc consts  --      1.2358                 1.3573                 1.2864
 IR Inten    --     36.0777                 6.2892                 0.9333
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   8     0.01   0.02  -0.01     0.00   0.03  -0.02     0.00  -0.01   0.01
     2   1     0.00   0.01   0.01    -0.02   0.06  -0.04    -0.03   0.02   0.01
     3   8    -0.03   0.01  -0.01    -0.00   0.00  -0.01     0.01  -0.00   0.00
     4   1     0.16   0.02  -0.04     0.13   0.02  -0.03     0.01   0.01   0.00
     5   8    -0.05   0.02  -0.02     0.02  -0.01   0.00    -0.01  -0.00  -0.01
     6   8     0.01  -0.00  -0.04    -0.00  -0.00  -0.00    -0.01  -0.01   0.04
     7   8    -0.00   0.02   0.01     0.00   0.01  -0.01     0.00  -0.00   0.01
     8   1    -0.01   0.00   0.01     0.02   0.12  -0.03    -0.01   0.06  -0.03
     9   8    -0.00  -0.01  -0.02    -0.01   0.00  -0.02    -0.01   0.00  -0.01
    10   8     0.00   0.00  -0.00    -0.02  -0.02  -0.01     0.01   0.02  -0.00
    11   8     0.01   0.01  -0.01    -0.01  -0.02   0.02    -0.00  -0.00  -0.00
    12   8     0.04  -0.02  -0.00    -0.00   0.00   0.01     0.01  -0.01   0.00
    13   7    -0.02  -0.03   0.03    -0.00  -0.01  -0.01     0.00  -0.00   0.00
    14   6     0.01  -0.04   0.02     0.00   0.10  -0.07     0.03  -0.02  -0.06
    15   1     0.00   0.03  -0.04    -0.04   0.01   0.09    -0.03  -0.05   0.06
    16   1    -0.01  -0.14  -0.02     0.08   0.27  -0.00     0.27  -0.11  -0.13
    17   6     0.02   0.12  -0.03     0.08   0.04   0.01     0.08  -0.01   0.02
    18   6     0.03  -0.01   0.02    -0.00  -0.00   0.00     0.00  -0.00   0.01
    19   1     0.04  -0.02   0.11    -0.00  -0.01   0.01     0.01  -0.01   0.01
    20   1     0.03  -0.01   0.02    -0.00   0.00  -0.01    -0.00  -0.01   0.02
    21   6     0.01  -0.03   0.03    -0.03   0.08  -0.10     0.06  -0.05  -0.08
    22   1     0.07  -0.08   0.00    -0.10   0.15  -0.06     0.28  -0.34  -0.26
    23   6     0.01  -0.00   0.02     0.00   0.00  -0.01     0.01   0.01   0.00
    24   6    -0.07  -0.08   0.05    -0.04  -0.03   0.02    -0.02   0.02  -0.02
    25   1     0.15   0.19  -0.04    -0.06   0.13   0.00    -0.18   0.00   0.02
    26   1    -0.16  -0.22  -0.23    -0.11  -0.06  -0.09    -0.06   0.08   0.06
    27   6    -0.01   0.01   0.01     0.02  -0.01   0.04     0.01   0.00  -0.00
    28   6    -0.00  -0.01  -0.02    -0.04  -0.02   0.03    -0.05   0.02  -0.02
    29   6     0.01   0.03   0.03     0.09  -0.06  -0.02     0.08   0.05  -0.10
    30   1    -0.07   0.09   0.04     0.14  -0.23  -0.08     0.02   0.10  -0.09
    31   6     0.02   0.01   0.06    -0.03  -0.01  -0.04     0.00  -0.01  -0.01
    32   1    -0.05  -0.07   0.18    -0.04  -0.02  -0.04    -0.01   0.01  -0.05
    33   6     0.04  -0.04  -0.01    -0.02  -0.03  -0.02    -0.03  -0.00  -0.01
    34   6     0.01  -0.04   0.07     0.03  -0.00   0.05     0.04   0.01   0.01
    35   1     0.01  -0.06   0.05     0.08  -0.01  -0.01     0.07   0.01  -0.03
    36   6     0.02  -0.04   0.01    -0.05   0.11   0.01    -0.04  -0.05   0.10
    37   1    -0.04   0.09  -0.01    -0.03  -0.14   0.06     0.00   0.29   0.02
    38   1     0.04  -0.10  -0.10    -0.10   0.22   0.22    -0.25  -0.19  -0.13
    39   6     0.02   0.03  -0.04     0.05   0.01  -0.01     0.03  -0.01   0.02
    40   1     0.01   0.31  -0.01     0.07   0.04  -0.11     0.05  -0.10  -0.09
    41   1     0.05   0.15  -0.05    -0.06   0.10  -0.01    -0.08  -0.03   0.03
    42   6    -0.00   0.03  -0.04    -0.01  -0.06   0.07    -0.03   0.07  -0.01
    43   1     0.05   0.08  -0.11    -0.17  -0.21   0.28     0.08   0.21  -0.03
    44   6    -0.03  -0.04  -0.10    -0.06   0.02  -0.01    -0.04   0.03   0.02
    45   1    -0.12  -0.21  -0.07    -0.22   0.00   0.00    -0.15   0.09   0.02
    46   6    -0.00   0.01   0.02     0.05  -0.04  -0.02    -0.03   0.01   0.09
    47   1    -0.02   0.05   0.01     0.06  -0.12   0.01    -0.03  -0.02   0.11
    48   6    -0.01  -0.01   0.09    -0.02  -0.00   0.07    -0.01   0.00  -0.00
    49   1    -0.03  -0.16  -0.21    -0.01  -0.12  -0.15     0.01   0.00   0.00
    50   1     0.03   0.31   0.04     0.03   0.23   0.03    -0.00  -0.01  -0.00
    51   6     0.02   0.08   0.02     0.00   0.01  -0.00     0.02  -0.06  -0.01
    52   1     0.16   0.14  -0.01     0.00   0.01  -0.00    -0.04  -0.10   0.00
    53   6    -0.05  -0.01  -0.03     0.03  -0.10   0.04    -0.09  -0.01   0.06
    54   1    -0.17   0.01  -0.10     0.08  -0.24   0.14    -0.25  -0.14   0.06
    55   6     0.00   0.00   0.00    -0.00  -0.01   0.00    -0.00   0.01   0.02
    56   1    -0.00   0.01   0.03     0.01  -0.02  -0.06     0.02  -0.01  -0.04
    57   1    -0.01  -0.01  -0.01     0.01   0.01  -0.01     0.02   0.03   0.00
    58   1    -0.01  -0.01  -0.01     0.02   0.03   0.03     0.02   0.05   0.05
    59   6    -0.00   0.01  -0.01     0.01  -0.02  -0.00     0.00  -0.01   0.00
    60   1     0.02  -0.05   0.03     0.03  -0.07   0.03     0.02  -0.03   0.01
    61   1     0.00   0.05   0.01     0.01   0.02   0.02     0.01  -0.00   0.01
    62   1    -0.01   0.03   0.02     0.00   0.02   0.02     0.00   0.01   0.00
    63   6     0.00  -0.00  -0.00    -0.02   0.03   0.01     0.01  -0.02  -0.02
    64   1     0.00   0.00   0.00    -0.02   0.05   0.02     0.02  -0.05  -0.02
    65   1     0.01  -0.00  -0.00    -0.01   0.02   0.02    -0.00  -0.00   0.00
    66   1     0.01  -0.01  -0.00    -0.01   0.02   0.01     0.01  -0.03  -0.01
    67   6     0.01  -0.05   0.02     0.00  -0.00   0.00    -0.01   0.04  -0.01
    68   1    -0.01  -0.02   0.02    -0.00  -0.00   0.00     0.01   0.02  -0.01
    69   1    -0.00  -0.03   0.02     0.00  -0.00   0.00     0.00   0.02  -0.02
    70   1     0.01  -0.08   0.05     0.00  -0.01   0.01    -0.00   0.08  -0.05
    71   6    -0.01   0.02  -0.04    -0.00  -0.00   0.00    -0.00   0.00  -0.01
    72   1    -0.07  -0.01  -0.00     0.00   0.00  -0.00    -0.00  -0.00   0.00
    73   1    -0.15   0.04  -0.10     0.01  -0.01   0.01    -0.02   0.01  -0.01
    74   1     0.02  -0.02   0.07    -0.01   0.00  -0.01    -0.01   0.00   0.00
                     82                     83                     84
                      A                      A                      A
 Frequencies --   1019.8822              1023.6919              1034.5099
 Red. masses --      2.8971                 2.8116                 2.7483
 Frc consts  --      1.7755                 1.7360                 1.7329
 IR Inten    --      9.2258                 1.2604                51.4383
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   8    -0.00   0.02  -0.01    -0.00   0.02  -0.02    -0.01   0.01   0.01
     2   1     0.08  -0.17   0.14     0.03  -0.05   0.03    -0.02   0.07  -0.08
     3   8     0.03  -0.00   0.00     0.00  -0.00   0.00    -0.02   0.00  -0.00
     4   1    -0.10  -0.02   0.03    -0.06  -0.01   0.01     0.07   0.00  -0.02
     5   8     0.02  -0.01  -0.00     0.01  -0.01  -0.00     0.00   0.00   0.01
     6   8    -0.00  -0.00   0.00    -0.00  -0.00   0.00    -0.03  -0.02   0.09
     7   8     0.01   0.01   0.01     0.01   0.08   0.03    -0.00   0.01  -0.01
     8   1     0.04  -0.01   0.06     0.00   0.05   0.03    -0.00  -0.10   0.03
     9   8     0.03  -0.05   0.08    -0.00  -0.00  -0.01     0.01   0.01   0.03
    10   8     0.00   0.00  -0.00    -0.07  -0.10  -0.02    -0.01  -0.01   0.00
    11   8    -0.02  -0.00   0.01     0.00   0.01   0.00     0.03  -0.00  -0.02
    12   8    -0.01   0.01  -0.01    -0.01   0.00   0.00    -0.01   0.01  -0.00
    13   7     0.01   0.01   0.04     0.01   0.00   0.01    -0.02  -0.02  -0.01
    14   6     0.02   0.01   0.02    -0.00  -0.05   0.01    -0.06   0.01  -0.03
    15   1     0.03   0.08  -0.08    -0.14   0.11   0.08    -0.08  -0.10   0.11
    16   1    -0.05  -0.05  -0.00    -0.08   0.03   0.06     0.01   0.18   0.05
    17   6    -0.00   0.01  -0.04     0.04   0.03   0.03     0.04  -0.05  -0.02
    18   6     0.07  -0.04   0.16     0.01  -0.00   0.03     0.00  -0.02   0.03
    19   1     0.11  -0.09   0.24     0.02  -0.02   0.00     0.01  -0.01   0.14
    20   1     0.09  -0.08   0.35     0.01  -0.02   0.08     0.03  -0.00  -0.01
    21   6     0.01   0.03   0.01    -0.00  -0.01   0.06    -0.03  -0.03  -0.02
    22   1    -0.02   0.06   0.02     0.07  -0.08   0.01    -0.00  -0.06  -0.04
    23   6    -0.02   0.00   0.01    -0.00   0.02  -0.01    -0.00  -0.03  -0.02
    24   6    -0.01  -0.04   0.01    -0.02   0.03  -0.04     0.02  -0.09   0.01
    25   1     0.09   0.01  -0.02    -0.13  -0.09   0.01     0.07   0.07  -0.03
    26   1    -0.11  -0.03  -0.05    -0.02   0.12   0.11     0.10  -0.26  -0.20
    27   6    -0.03  -0.07  -0.10    -0.03  -0.01  -0.00     0.10  -0.02  -0.00
    28   6    -0.03  -0.00  -0.00    -0.02  -0.11  -0.01     0.06  -0.01   0.01
    29   6     0.05  -0.03  -0.02    -0.01   0.07   0.03    -0.04   0.02   0.03
    30   1     0.03  -0.05  -0.03    -0.02   0.17   0.07    -0.05   0.05   0.05
    31   6     0.05   0.01  -0.06    -0.01  -0.00  -0.04     0.00   0.01  -0.00
    32   1     0.13   0.09  -0.17    -0.00   0.03  -0.10    -0.04   0.03  -0.08
    33   6    -0.04   0.04   0.04     0.00   0.00   0.02     0.04  -0.01  -0.01
    34   6     0.02  -0.15  -0.08     0.02  -0.02   0.03    -0.07   0.06  -0.10
    35   1     0.01  -0.12  -0.06     0.01  -0.03   0.04     0.00   0.12  -0.15
    36   6     0.02   0.02   0.04    -0.11  -0.08  -0.06    -0.03  -0.01  -0.05
    37   1     0.04   0.09   0.02    -0.28  -0.19   0.00    -0.12  -0.13  -0.00
    38   1     0.03  -0.02  -0.04    -0.17  -0.01   0.08    -0.00   0.05   0.06
    39   6     0.02   0.02  -0.01     0.02  -0.02   0.03    -0.05   0.08  -0.01
    40   1     0.01   0.06  -0.01     0.03  -0.04  -0.07    -0.08   0.32   0.09
    41   1    -0.01  -0.02  -0.00    -0.08  -0.15   0.05     0.05   0.30  -0.04
    42   6    -0.04  -0.01  -0.00     0.10   0.09  -0.01     0.06   0.00   0.00
    43   1    -0.12  -0.12  -0.04     0.26   0.34   0.28     0.13   0.11   0.09
    44   6    -0.04   0.06   0.06    -0.00   0.00  -0.04    -0.04  -0.03   0.12
    45   1     0.06   0.25   0.02    -0.03   0.00  -0.03    -0.05   0.05   0.11
    46   6     0.00  -0.01  -0.02     0.18   0.03  -0.07     0.02   0.02   0.04
    47   1     0.01   0.02  -0.05     0.11   0.01  -0.02     0.04  -0.09   0.09
    48   6    -0.00  -0.03  -0.04     0.00   0.01  -0.02     0.00  -0.01   0.03
    49   1     0.07  -0.01   0.04     0.01   0.04   0.05    -0.03  -0.05  -0.06
    50   1    -0.04  -0.11  -0.03    -0.03  -0.06  -0.01     0.03   0.10   0.02
    51   6     0.01   0.00   0.00     0.01  -0.02   0.03     0.10  -0.07  -0.11
    52   1     0.07   0.06  -0.00    -0.06  -0.10   0.04     0.16   0.01  -0.11
    53   6     0.02  -0.01   0.01     0.02  -0.06  -0.04    -0.03   0.00  -0.01
    54   1    -0.01  -0.06   0.02    -0.11  -0.00  -0.14     0.00   0.06  -0.02
    55   6    -0.00  -0.01  -0.01     0.01  -0.01  -0.02     0.01   0.02   0.03
    56   1     0.01  -0.03  -0.04    -0.01   0.01   0.03    -0.02   0.05   0.08
    57   1     0.01   0.00  -0.01    -0.01  -0.03  -0.03    -0.01   0.00   0.01
    58   1     0.01   0.00   0.00    -0.01  -0.03  -0.03    -0.01   0.00   0.00
    59   6    -0.03   0.11  -0.00    -0.00   0.00  -0.00     0.01  -0.00   0.02
    60   1    -0.07   0.21  -0.06     0.01  -0.03   0.01    -0.06   0.13  -0.06
    61   1    -0.02   0.01  -0.04     0.00   0.02   0.01    -0.01  -0.08  -0.03
    62   1    -0.02   0.04  -0.05    -0.01   0.02   0.01     0.02  -0.09  -0.03
    63   6    -0.00   0.00   0.00    -0.07   0.07   0.06    -0.00  -0.01  -0.00
    64   1    -0.00  -0.01  -0.00    -0.09   0.29   0.16    -0.01   0.04   0.02
    65   1    -0.01   0.01   0.01     0.05   0.02   0.01     0.03  -0.02  -0.02
    66   1    -0.01   0.00   0.01     0.03   0.06  -0.01     0.02  -0.01  -0.02
    67   6    -0.00   0.00  -0.00     0.00   0.01  -0.01    -0.03   0.09  -0.02
    68   1     0.00   0.00  -0.00    -0.01   0.01  -0.00     0.05  -0.01  -0.04
    69   1     0.00  -0.00   0.00    -0.00   0.02  -0.00     0.03  -0.04  -0.04
    70   1     0.00   0.00  -0.00     0.00  -0.00   0.01    -0.01   0.25  -0.18
    71   6    -0.08   0.04  -0.13    -0.02   0.00  -0.02    -0.01   0.02  -0.02
    72   1    -0.09   0.00   0.03     0.01   0.00   0.01    -0.08   0.01  -0.03
    73   1    -0.33   0.17  -0.22    -0.04   0.04  -0.03    -0.07  -0.01  -0.04
    74   1    -0.12   0.09   0.02    -0.04   0.04  -0.02     0.03  -0.03   0.04
                     85                     86                     87
                      A                      A                      A
 Frequencies --   1035.6086              1052.7786              1057.9992
 Red. masses --      2.9378                 2.3136                 2.8425
 Frc consts  --      1.8564                 1.5108                 1.8747
 IR Inten    --     66.4626                 9.9845                32.1093
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   8    -0.01  -0.02   0.02     0.01   0.00  -0.01    -0.01   0.02  -0.01
     2   1     0.01  -0.13   0.15    -0.01   0.03  -0.02     0.03  -0.08   0.07
     3   8     0.01   0.00  -0.00    -0.01   0.00  -0.00     0.01  -0.00   0.00
     4   1     0.15   0.05  -0.03    -0.09  -0.04   0.02    -0.16  -0.03   0.03
     5   8    -0.04   0.01  -0.01     0.02  -0.01  -0.01     0.01  -0.02  -0.02
     6   8    -0.02  -0.01   0.07    -0.02  -0.01   0.03    -0.02  -0.03   0.05
     7   8     0.01   0.03   0.04     0.00   0.00   0.01     0.01   0.03   0.01
     8   1    -0.03   0.12  -0.05     0.01   0.07  -0.00    -0.00   0.03  -0.00
     9   8    -0.04   0.03  -0.04     0.00  -0.01  -0.00    -0.02   0.02  -0.04
    10   8    -0.02  -0.03  -0.01    -0.02  -0.04  -0.02     0.02   0.04   0.01
    11   8    -0.02   0.00   0.02    -0.02   0.00   0.02     0.05  -0.01  -0.06
    12   8     0.03  -0.01   0.01    -0.01   0.00  -0.01    -0.01  -0.00  -0.00
    13   7     0.00  -0.03   0.01     0.00   0.02   0.01     0.00  -0.02  -0.01
    14   6     0.02  -0.02   0.03     0.03  -0.01   0.00    -0.00   0.03  -0.00
    15   1    -0.06   0.17  -0.03    -0.08   0.12   0.03     0.06  -0.03  -0.04
    16   1    -0.07  -0.11   0.00     0.05  -0.08  -0.03    -0.08   0.06   0.03
    17   6    -0.02  -0.03  -0.07    -0.05  -0.04   0.00     0.07   0.08  -0.04
    18   6     0.01  -0.02   0.02    -0.02   0.03  -0.07     0.01  -0.03   0.05
    19   1     0.00   0.00   0.12    -0.02   0.03  -0.16     0.01  -0.01   0.16
    20   1     0.04  -0.00  -0.01    -0.05   0.02  -0.06     0.05  -0.01   0.03
    21   6     0.02   0.03   0.04     0.04   0.02   0.01    -0.09  -0.04  -0.04
    22   1    -0.05   0.09   0.07     0.02   0.03   0.02    -0.15   0.04   0.01
    23   6     0.01  -0.03   0.02    -0.01   0.01   0.00    -0.00   0.04  -0.00
    24   6     0.03   0.04   0.06     0.03  -0.08  -0.08    -0.04   0.02  -0.07
    25   1     0.03   0.18   0.04     0.12  -0.27  -0.07    -0.10  -0.21  -0.02
    26   1    -0.15   0.03  -0.07     0.28  -0.14   0.00    -0.19   0.21   0.16
    27   6    -0.05  -0.02  -0.08    -0.03   0.02   0.04    -0.00  -0.05  -0.05
    28   6    -0.05  -0.06  -0.04    -0.06  -0.01  -0.01     0.03  -0.05  -0.00
    29   6     0.01  -0.03  -0.04     0.02  -0.01  -0.04    -0.04   0.04   0.05
    30   1    -0.09  -0.01  -0.05     0.02   0.01  -0.03    -0.12  -0.00   0.02
    31   6     0.04   0.07   0.08    -0.02  -0.02   0.03    -0.00   0.06   0.03
    32   1     0.03   0.06   0.10     0.04  -0.04   0.10     0.05   0.02   0.13
    33   6    -0.08   0.01  -0.04     0.04   0.05   0.06     0.00   0.00   0.07
    34   6     0.09   0.12   0.04     0.03  -0.02   0.02     0.00   0.04   0.09
    35   1     0.04   0.09   0.07     0.08  -0.01  -0.02     0.01   0.05   0.09
    36   6     0.02  -0.00   0.04     0.04  -0.01   0.06     0.08   0.03  -0.03
    37   1     0.08   0.13   0.00     0.15   0.17  -0.01     0.14  -0.01  -0.04
    38   1     0.07  -0.07  -0.08     0.09  -0.10  -0.10     0.18   0.05  -0.01
    39   6    -0.03  -0.02  -0.06    -0.05   0.10   0.07     0.01   0.01   0.05
    40   1    -0.06  -0.36   0.15    -0.05   0.55  -0.01     0.02   0.13  -0.08
    41   1     0.16   0.20  -0.10    -0.13  -0.05   0.10    -0.12  -0.32   0.09
    42   6    -0.05  -0.00  -0.01    -0.08   0.00  -0.01    -0.05  -0.04   0.02
    43   1    -0.16  -0.14  -0.05    -0.22  -0.18  -0.06    -0.06  -0.04   0.08
    44   6     0.05   0.02   0.03    -0.07   0.01  -0.05    -0.03  -0.01  -0.08
    45   1     0.10  -0.13   0.05    -0.08   0.02  -0.05    -0.02  -0.24  -0.06
    46   6     0.07   0.00  -0.06     0.08  -0.00  -0.03    -0.06  -0.01   0.01
    47   1     0.04   0.11  -0.11     0.06   0.07  -0.07    -0.04  -0.02  -0.01
    48   6    -0.02  -0.02   0.04     0.02  -0.05  -0.01     0.01   0.00  -0.05
    49   1    -0.01  -0.10  -0.12     0.04  -0.06  -0.01     0.04   0.07   0.11
    50   1     0.08   0.11   0.01    -0.02  -0.03  -0.01    -0.08  -0.15  -0.02
    51   6    -0.00  -0.11  -0.08     0.07  -0.01  -0.01     0.10  -0.09   0.04
    52   1     0.08  -0.03  -0.09     0.07  -0.00  -0.01     0.10  -0.15   0.04
    53   6     0.06   0.04   0.02     0.03   0.02   0.01    -0.01  -0.07  -0.01
    54   1     0.10   0.07   0.02    -0.01  -0.02   0.02     0.17  -0.01   0.04
    55   6    -0.01  -0.02  -0.03    -0.01  -0.02  -0.02     0.01   0.06   0.07
    56   1     0.01  -0.04  -0.06     0.02  -0.05  -0.07    -0.03   0.11   0.18
    57   1     0.01  -0.00  -0.01     0.01   0.00  -0.01    -0.03   0.01   0.05
    58   1     0.01  -0.01  -0.02     0.01   0.00   0.00    -0.02   0.01   0.02
    59   6     0.02  -0.08   0.00    -0.00   0.01  -0.01     0.01  -0.05  -0.01
    60   1     0.07  -0.15   0.04     0.01  -0.03   0.01     0.05  -0.14   0.05
    61   1     0.03  -0.03   0.03     0.00   0.03   0.01     0.02   0.02   0.03
    62   1     0.01  -0.01   0.03    -0.01   0.03   0.01    -0.00   0.03   0.03
    63   6    -0.03   0.03   0.02    -0.03   0.04   0.02     0.03  -0.03  -0.02
    64   1    -0.03   0.09   0.05    -0.03   0.10   0.06     0.03  -0.11  -0.06
    65   1     0.00   0.02   0.01    -0.00   0.03   0.02    -0.02  -0.01  -0.00
    66   1    -0.00   0.03   0.01     0.00   0.02   0.00    -0.01  -0.02   0.00
    67   6    -0.01   0.07  -0.02    -0.02   0.04  -0.01    -0.01   0.06  -0.03
    68   1     0.02  -0.00  -0.02     0.02   0.02  -0.02     0.00   0.05  -0.03
    69   1     0.00   0.02  -0.04     0.01  -0.03  -0.01    -0.00   0.04  -0.03
    70   1    -0.01   0.16  -0.11    -0.00   0.10  -0.06     0.01   0.10  -0.05
    71   6    -0.01   0.02  -0.02     0.03  -0.03   0.03    -0.02   0.03  -0.03
    72   1    -0.08   0.01  -0.04     0.09  -0.01   0.04    -0.09   0.01  -0.04
    73   1    -0.06  -0.01  -0.04     0.10  -0.02   0.06    -0.08  -0.00  -0.05
    74   1     0.04  -0.04   0.04     0.01   0.00  -0.01     0.01  -0.02   0.03
                     88                     89                     90
                      A                      A                      A
 Frequencies --   1060.3851              1070.0214              1077.5999
 Red. masses --      2.4573                 2.5676                 2.8218
 Frc consts  --      1.6279                 1.7321                 1.9306
 IR Inten    --     11.6785                12.1244                54.5562
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   8    -0.00   0.01  -0.00    -0.01   0.00   0.01    -0.02  -0.01   0.02
     2   1    -0.03   0.14  -0.14    -0.03   0.07  -0.07     0.05  -0.15   0.11
     3   8     0.02  -0.00   0.01     0.02  -0.00   0.01    -0.04   0.00  -0.01
     4   1    -0.08  -0.00   0.02    -0.20  -0.03   0.04     0.07   0.00  -0.02
     5   8     0.00   0.00   0.00     0.02  -0.01  -0.01    -0.02   0.00   0.02
     6   8     0.01   0.01  -0.02     0.00   0.00  -0.02     0.02   0.03  -0.07
     7   8    -0.00   0.00  -0.01     0.00   0.02   0.01     0.01   0.04   0.03
     8   1     0.01  -0.09   0.04    -0.02  -0.05   0.00    -0.04  -0.05  -0.01
     9   8     0.02  -0.01   0.02    -0.00   0.03  -0.01    -0.03   0.05  -0.02
    10   8    -0.04  -0.06  -0.03    -0.00   0.01   0.01    -0.01  -0.00  -0.00
    11   8     0.03  -0.01  -0.05    -0.05   0.01   0.09     0.01  -0.01  -0.03
    12   8    -0.00  -0.00  -0.00    -0.02   0.00  -0.01     0.00  -0.00  -0.00
    13   7    -0.02  -0.01  -0.01    -0.02  -0.02  -0.02     0.01   0.01  -0.01
    14   6    -0.05  -0.00  -0.04    -0.03  -0.01  -0.02    -0.04   0.00   0.01
    15   1    -0.21   0.02   0.19    -0.10  -0.01   0.07    -0.08   0.04   0.04
    16   1     0.06   0.16   0.03     0.11  -0.00  -0.03    -0.11   0.10   0.07
    17   6     0.01   0.03  -0.04    -0.01   0.02  -0.07    -0.03  -0.11   0.04
    18   6    -0.02  -0.00  -0.02    -0.01  -0.03   0.02     0.04  -0.02   0.07
    19   1    -0.03   0.02   0.03    -0.03   0.02   0.16     0.05  -0.03   0.08
    20   1    -0.00   0.02  -0.09     0.04   0.01  -0.07     0.05  -0.03   0.11
    21   6    -0.06  -0.06  -0.02     0.08   0.12   0.01     0.00  -0.04  -0.04
    22   1    -0.06  -0.07  -0.03     0.07   0.15   0.03     0.07  -0.15  -0.11
    23   6     0.00   0.00  -0.00    -0.00   0.02  -0.01     0.01  -0.00  -0.01
    24   6    -0.04   0.03   0.04    -0.03   0.00  -0.01     0.03  -0.00  -0.03
    25   1     0.00   0.11   0.02     0.13  -0.07  -0.03     0.06  -0.12  -0.02
    26   1    -0.24   0.09   0.00    -0.20   0.10   0.05     0.34  -0.08   0.04
    27   6     0.08   0.01   0.06     0.10  -0.02  -0.01     0.03  -0.06  -0.12
    28   6     0.03  -0.01   0.01     0.02  -0.03  -0.04     0.04  -0.07  -0.04
    29   6     0.02   0.00  -0.02     0.04  -0.05  -0.01     0.01  -0.01  -0.04
    30   1    -0.08   0.10  -0.00     0.00  -0.12  -0.04     0.12  -0.04  -0.04
    31   6    -0.00  -0.01   0.03     0.01   0.03   0.05     0.03   0.04  -0.03
    32   1    -0.02  -0.08   0.14     0.02  -0.01   0.15     0.05   0.16  -0.24
    33   6    -0.02  -0.02   0.02     0.01  -0.00   0.08     0.08  -0.02  -0.03
    34   6    -0.06  -0.01  -0.07    -0.05   0.08  -0.02     0.00   0.12  -0.00
    35   1    -0.00   0.00  -0.12     0.04   0.13  -0.10     0.00   0.18   0.02
    36   6     0.08  -0.01   0.07    -0.06   0.00   0.00     0.02   0.01   0.04
    37   1     0.09   0.24   0.01    -0.15  -0.05   0.04     0.15   0.06  -0.01
    38   1     0.23  -0.12  -0.15    -0.12   0.01   0.04    -0.08  -0.02  -0.01
    39   6     0.05  -0.04  -0.04     0.03   0.01   0.00     0.00   0.01   0.05
    40   1     0.05  -0.18  -0.03     0.04   0.10  -0.05     0.01   0.20  -0.05
    41   1     0.05  -0.08  -0.04    -0.02  -0.24   0.03    -0.07  -0.00   0.06
    42   6    -0.10  -0.02  -0.03     0.07  -0.02  -0.03    -0.05  -0.01   0.03
    43   1    -0.27  -0.21  -0.01     0.05  -0.09  -0.20    -0.08  -0.01   0.13
    44   6     0.00  -0.04   0.04    -0.05  -0.07   0.01    -0.04  -0.05   0.03
    45   1     0.12  -0.05   0.03     0.08  -0.33   0.03    -0.28  -0.17   0.08
    46   6     0.15   0.02   0.02    -0.02   0.03   0.04     0.02   0.01  -0.01
    47   1     0.18  -0.03   0.02    -0.04   0.06   0.04     0.04   0.00  -0.02
    48   6    -0.01   0.03  -0.03     0.01   0.02  -0.06     0.03   0.02   0.03
    49   1     0.02   0.10   0.10     0.06   0.11   0.15    -0.06   0.02  -0.02
    50   1    -0.07  -0.10  -0.01    -0.13  -0.18  -0.02     0.05   0.06   0.02
    51   6    -0.03   0.03   0.02     0.01   0.01   0.04    -0.08   0.10   0.07
    52   1     0.04   0.08   0.01     0.11   0.10   0.02    -0.20   0.08   0.09
    53   6    -0.01   0.03   0.01    -0.01   0.01   0.05     0.00   0.05   0.03
    54   1    -0.03   0.03  -0.01    -0.18   0.01  -0.04     0.01   0.11  -0.00
    55   6     0.01   0.05   0.06    -0.01  -0.08  -0.09    -0.00   0.03   0.04
    56   1    -0.02   0.08   0.13     0.04  -0.14  -0.24     0.00   0.02   0.02
    57   1    -0.02   0.02   0.05     0.04  -0.02  -0.09     0.01   0.03   0.04
    58   1    -0.02   0.01   0.02     0.03  -0.00  -0.02     0.01   0.03   0.04
    59   6    -0.00   0.02   0.01     0.01  -0.04   0.01     0.02  -0.07   0.01
    60   1    -0.06   0.13  -0.05    -0.01   0.02  -0.02     0.03  -0.07   0.01
    61   1    -0.02  -0.03  -0.03     0.00  -0.06  -0.00     0.02  -0.07   0.02
    62   1     0.01  -0.05  -0.03     0.02  -0.06  -0.01     0.02  -0.04   0.01
    63   6    -0.05   0.04   0.03     0.01  -0.02  -0.01    -0.00  -0.00  -0.00
    64   1    -0.06   0.21   0.13     0.01  -0.00   0.00    -0.01   0.03   0.01
    65   1     0.04   0.03   0.02     0.03  -0.03  -0.02     0.01   0.00   0.00
    66   1     0.05   0.01  -0.03     0.02  -0.02  -0.01     0.01  -0.00  -0.01
    67   6     0.01  -0.03   0.01     0.01  -0.01  -0.00     0.01  -0.08   0.02
    68   1    -0.01  -0.00   0.01    -0.02   0.01   0.01    -0.03   0.01   0.03
    69   1    -0.01   0.02   0.01    -0.01   0.03   0.00    -0.01  -0.01   0.05
    70   1     0.00  -0.07   0.05     0.01  -0.05   0.04     0.00  -0.20   0.14
    71   6     0.02   0.00   0.01     0.01   0.03  -0.01    -0.05   0.02  -0.02
    72   1    -0.02  -0.00  -0.01    -0.10   0.01  -0.04    -0.06   0.04  -0.08
    73   1     0.01  -0.03   0.01    -0.06  -0.04  -0.03    -0.01   0.01  -0.01
    74   1     0.04  -0.04   0.03     0.07  -0.07   0.07    -0.06   0.03  -0.07
                     91                     92                     93
                      A                      A                      A
 Frequencies --   1093.6884              1100.6055              1108.6900
 Red. masses --      2.4762                 2.4603                 2.5036
 Frc consts  --      1.7451                 1.7559                 1.8131
 IR Inten    --     57.3242               107.1976                10.8410
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   8     0.01  -0.01   0.02    -0.00  -0.02   0.01     0.01   0.03  -0.02
     2   1    -0.01   0.01   0.00     0.01  -0.06   0.06     0.03  -0.02   0.02
     3   8    -0.01  -0.00  -0.00     0.08   0.01   0.01     0.01   0.01  -0.00
     4   1     0.02   0.01  -0.01    -0.21  -0.03   0.06     0.10   0.02  -0.02
     5   8     0.00  -0.00   0.01     0.04  -0.02  -0.04     0.00  -0.00   0.00
     6   8    -0.00  -0.01   0.01     0.00   0.01  -0.01     0.01  -0.00  -0.00
     7   8    -0.01  -0.10  -0.04     0.00  -0.02  -0.01    -0.01  -0.02  -0.01
     8   1     0.05   0.11  -0.03     0.01   0.03  -0.02    -0.03  -0.13  -0.01
     9   8    -0.01   0.02  -0.01    -0.01   0.02  -0.01     0.00  -0.01  -0.01
    10   8    -0.00  -0.03  -0.02     0.01  -0.00   0.00    -0.01  -0.00  -0.00
    11   8    -0.03   0.02   0.04     0.02  -0.02  -0.06     0.01  -0.01  -0.02
    12   8    -0.00   0.00   0.00    -0.01   0.01  -0.00     0.01   0.00   0.01
    13   7    -0.01  -0.02  -0.03     0.01   0.01   0.02    -0.02  -0.03  -0.01
    14   6    -0.02   0.11   0.03    -0.00   0.04   0.03    -0.05  -0.01  -0.04
    15   1     0.16  -0.02  -0.11     0.05   0.03  -0.04     0.00  -0.18   0.06
    16   1    -0.19   0.28   0.13    -0.11   0.04   0.04     0.06   0.15   0.03
    17   6     0.01   0.02  -0.00    -0.05  -0.05  -0.03    -0.02  -0.03  -0.03
    18   6     0.02  -0.04   0.04    -0.02   0.02  -0.03     0.02  -0.08  -0.00
    19   1     0.01  -0.01   0.14    -0.02   0.02  -0.07    -0.04   0.05   0.22
    20   1     0.07  -0.00  -0.04    -0.03   0.02  -0.01     0.11  -0.00  -0.18
    21   6     0.11  -0.02   0.00    -0.03  -0.07  -0.00    -0.06   0.01   0.00
    22   1     0.24  -0.18  -0.10     0.13  -0.26  -0.12    -0.14   0.07   0.03
    23   6     0.01  -0.00  -0.01    -0.03   0.01   0.03     0.02  -0.02  -0.03
    24   6    -0.01   0.02  -0.01     0.01  -0.06   0.04     0.05  -0.01  -0.03
    25   1    -0.03  -0.03   0.00     0.25   0.05  -0.03     0.11  -0.16  -0.02
    26   1    -0.05   0.06   0.04    -0.09  -0.10  -0.11     0.16  -0.01   0.05
    27   6     0.00   0.00  -0.04    -0.03  -0.00  -0.04    -0.02  -0.03   0.00
    28   6    -0.01   0.15   0.07    -0.00   0.04  -0.01     0.09   0.03   0.05
    29   6    -0.04   0.00   0.04     0.12  -0.02   0.03     0.05  -0.06  -0.05
    30   1    -0.02   0.13   0.10     0.23  -0.03   0.04    -0.02   0.01  -0.03
    31   6     0.01   0.03  -0.02    -0.02   0.00   0.06     0.02   0.08   0.03
    32   1    -0.01   0.03  -0.02     0.08  -0.01   0.13    -0.03   0.12  -0.06
    33   6     0.01  -0.01  -0.00    -0.09   0.08   0.10    -0.03   0.07  -0.01
    34   6     0.01   0.01   0.02     0.03   0.03   0.00    -0.04  -0.07   0.10
    35   1    -0.02   0.01   0.05     0.02   0.05   0.02    -0.12  -0.08   0.17
    36   6     0.00  -0.05  -0.05    -0.05   0.03  -0.01    -0.04   0.02   0.05
    37   1     0.03  -0.07  -0.05    -0.20  -0.07   0.06    -0.33   0.10   0.11
    38   1     0.26  -0.05  -0.07    -0.11   0.09   0.10     0.00  -0.03  -0.03
    39   6    -0.00  -0.01   0.01     0.02   0.05  -0.04    -0.04   0.03   0.04
    40   1     0.00   0.01  -0.01     0.01   0.00   0.03    -0.03  -0.03   0.02
    41   1    -0.01  -0.10   0.02     0.04   0.06  -0.04    -0.06  -0.00   0.05
    42   6    -0.03   0.06   0.02     0.01   0.02   0.02     0.07  -0.01  -0.07
    43   1    -0.17  -0.11   0.03     0.11   0.21   0.32     0.08  -0.02  -0.20
    44   6    -0.00   0.00  -0.01    -0.01  -0.02  -0.02     0.03   0.10  -0.07
    45   1    -0.05  -0.05  -0.00     0.23  -0.17  -0.02     0.11   0.13  -0.08
    46   6     0.05  -0.13   0.01    -0.01  -0.05  -0.01     0.03   0.04   0.07
    47   1     0.22  -0.46   0.10     0.01  -0.10   0.01     0.08  -0.10   0.12
    48   6     0.01   0.01   0.00    -0.06  -0.06  -0.05    -0.01  -0.05   0.01
    49   1    -0.01   0.02   0.00     0.11  -0.08   0.02    -0.05  -0.10  -0.10
    50   1     0.02   0.00   0.00    -0.17  -0.10  -0.03     0.09   0.05  -0.01
    51   6     0.02  -0.01   0.01    -0.04   0.04  -0.04    -0.05  -0.03   0.02
    52   1     0.03  -0.03   0.01     0.08   0.20  -0.05    -0.10  -0.03   0.03
    53   6    -0.03   0.05  -0.06     0.00   0.01  -0.02     0.01   0.04   0.02
    54   1    -0.14   0.03  -0.10    -0.14  -0.01  -0.07    -0.10  -0.06   0.02
    55   6    -0.01  -0.04  -0.04     0.00   0.04   0.06     0.01   0.02   0.01
    56   1     0.03  -0.09  -0.15    -0.01   0.06   0.11    -0.02   0.05   0.09
    57   1     0.03   0.02  -0.02    -0.02   0.02   0.04    -0.02  -0.02   0.02
    58   1     0.03   0.02   0.01    -0.02   0.02   0.03    -0.02  -0.02  -0.03
    59   6     0.00  -0.02  -0.00     0.01  -0.03   0.00    -0.01   0.01  -0.02
    60   1     0.02  -0.05   0.01     0.02  -0.05   0.01     0.04  -0.11   0.05
    61   1     0.01   0.00   0.01     0.01  -0.01   0.01     0.00   0.09   0.02
    62   1     0.00   0.02   0.01     0.00   0.01   0.01    -0.02   0.05   0.04
    63   6    -0.02   0.04   0.02     0.01   0.01   0.00    -0.02  -0.02   0.00
    64   1    -0.01   0.01   0.02     0.01  -0.04  -0.03    -0.02   0.10   0.06
    65   1    -0.04   0.05   0.04    -0.04   0.02   0.02     0.07  -0.04  -0.03
    66   1    -0.03   0.02   0.02    -0.03   0.01   0.02     0.05  -0.02  -0.04
    67   6    -0.00   0.01  -0.01     0.00  -0.02   0.01     0.00   0.00  -0.01
    68   1    -0.00   0.01  -0.00     0.01  -0.03   0.01    -0.02   0.04  -0.00
    69   1    -0.00   0.01  -0.01     0.00  -0.03   0.01    -0.01   0.03   0.01
    70   1     0.00   0.01  -0.01    -0.00  -0.02   0.00    -0.01  -0.05   0.04
    71   6    -0.03   0.03  -0.00     0.02  -0.02   0.01    -0.02   0.06   0.01
    72   1    -0.11   0.04  -0.11     0.05  -0.02   0.06    -0.20   0.06  -0.19
    73   1     0.01  -0.06   0.01    -0.00   0.02  -0.00     0.03  -0.14   0.03
    74   1     0.01  -0.02  -0.04     0.02  -0.00   0.04     0.09  -0.11  -0.01
                     94                     95                     96
                      A                      A                      A
 Frequencies --   1115.7510              1120.2058              1126.6994
 Red. masses --      2.1808                 1.9032                 1.8643
 Frc consts  --      1.5995                 1.4071                 1.3944
 IR Inten    --    101.0148                13.5675                47.6305
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   8    -0.00   0.03  -0.03    -0.01   0.01  -0.01    -0.01   0.03  -0.03
     2   1     0.07  -0.08   0.01     0.00  -0.03   0.03     0.05  -0.15   0.15
     3   8     0.02   0.00  -0.00     0.01  -0.00   0.00    -0.01  -0.00  -0.00
     4   1    -0.01  -0.00   0.01    -0.06  -0.01   0.01    -0.00  -0.00  -0.00
     5   8     0.00  -0.00  -0.01     0.00   0.00  -0.01    -0.00  -0.00  -0.01
     6   8    -0.00  -0.01   0.02    -0.00   0.00   0.00     0.00   0.01  -0.01
     7   8     0.01   0.06   0.02    -0.00   0.00  -0.00    -0.00   0.00  -0.00
     8   1    -0.07  -0.28   0.03     0.03   0.10   0.01     0.04   0.14   0.01
     9   8     0.01  -0.01  -0.01    -0.00   0.01  -0.00    -0.01   0.01  -0.00
    10   8    -0.01   0.02   0.01     0.00   0.00  -0.00    -0.00   0.00  -0.01
    11   8    -0.02   0.01   0.03     0.00  -0.00   0.00     0.00  -0.00   0.01
    12   8     0.00  -0.00  -0.00    -0.00   0.00  -0.00     0.00  -0.00  -0.00
    13   7     0.01   0.02   0.01    -0.02   0.04  -0.01     0.03   0.01   0.02
    14   6    -0.06   0.03   0.00     0.02  -0.00  -0.04     0.01   0.03  -0.06
    15   1    -0.11   0.01   0.10     0.06  -0.08  -0.01     0.12  -0.19   0.00
    16   1    -0.19   0.26   0.14     0.06   0.02  -0.03     0.03   0.20   0.02
    17   6     0.01   0.02   0.01    -0.02   0.01   0.02    -0.02  -0.01   0.01
    18   6     0.02   0.06  -0.00     0.17  -0.01   0.01    -0.07   0.10  -0.00
    19   1     0.07  -0.04  -0.21     0.19  -0.07  -0.25     0.01  -0.04  -0.11
    20   1    -0.07  -0.01   0.13     0.06  -0.06   0.05    -0.15   0.02   0.21
    21   6     0.07   0.02  -0.06    -0.02   0.02   0.00    -0.02   0.03  -0.01
    22   1     0.25  -0.16  -0.17    -0.10   0.11   0.06    -0.16   0.17   0.07
    23   6    -0.02   0.00   0.02    -0.01   0.01   0.02    -0.01   0.00   0.02
    24   6     0.02   0.00   0.01     0.00  -0.01   0.01     0.01   0.00   0.00
    25   1    -0.02   0.04   0.01     0.00   0.04   0.00     0.00   0.01   0.00
    26   1     0.01  -0.02  -0.03    -0.00  -0.04  -0.03     0.04  -0.02  -0.01
    27   6    -0.00  -0.05   0.01    -0.01  -0.03   0.01    -0.03  -0.09  -0.04
    28   6     0.13  -0.10  -0.06    -0.02  -0.03   0.05     0.01  -0.04   0.10
    29   6    -0.01  -0.01   0.02     0.02   0.04   0.01     0.01   0.04  -0.00
    30   1     0.04  -0.06   0.01     0.02   0.08   0.03    -0.04   0.18   0.04
    31   6    -0.03  -0.03   0.01    -0.01  -0.05   0.01     0.01  -0.01   0.02
    32   1     0.02  -0.07   0.11     0.02  -0.10   0.14     0.02   0.01  -0.00
    33   6    -0.01   0.02  -0.00    -0.01   0.00   0.02     0.01   0.00  -0.00
    34   6    -0.07  -0.04   0.07     0.02   0.03  -0.02     0.03   0.04  -0.01
    35   1    -0.10  -0.06   0.10     0.03   0.03  -0.03     0.01   0.05   0.02
    36   6     0.01  -0.00  -0.01     0.01  -0.01   0.00     0.01  -0.03   0.00
    37   1     0.21  -0.05  -0.05    -0.05   0.03   0.01    -0.17   0.06   0.03
    38   1    -0.01   0.02   0.02     0.02  -0.03  -0.03     0.12  -0.06  -0.08
    39   6    -0.02  -0.00  -0.02     0.00   0.01  -0.02    -0.00  -0.00  -0.00
    40   1    -0.03  -0.10   0.05     0.00  -0.02   0.01    -0.00  -0.02   0.01
    41   1     0.04   0.09  -0.03     0.02   0.08  -0.02     0.01   0.04  -0.01
    42   6    -0.03  -0.03   0.03     0.01  -0.00  -0.03     0.02   0.00  -0.05
    43   1    -0.13  -0.14   0.11     0.03  -0.00  -0.18     0.01  -0.07  -0.33
    44   6     0.05   0.04  -0.06     0.01  -0.04   0.00     0.00  -0.02   0.01
    45   1     0.13   0.08  -0.07     0.06  -0.11   0.01    -0.04  -0.11   0.02
    46   6     0.00  -0.00   0.03    -0.01   0.01   0.03     0.01  -0.01   0.08
    47   1     0.01  -0.02   0.03     0.03  -0.08   0.06     0.09  -0.26   0.17
    48   6    -0.02  -0.02   0.00    -0.01  -0.00  -0.01     0.01  -0.00   0.00
    49   1    -0.02  -0.03  -0.03     0.03  -0.00   0.02     0.01  -0.00  -0.00
    50   1    -0.00   0.02  -0.01    -0.05  -0.02  -0.00     0.01   0.00   0.00
    51   6    -0.00  -0.03  -0.03    -0.00   0.00  -0.02    -0.02   0.00  -0.00
    52   1    -0.01  -0.07  -0.03     0.01   0.00  -0.03    -0.02   0.01  -0.00
    53   6    -0.06   0.04   0.02    -0.01  -0.03  -0.01    -0.01  -0.02  -0.02
    54   1    -0.23   0.22  -0.17    -0.01  -0.09   0.02    -0.05  -0.11   0.02
    55   6    -0.01  -0.03  -0.01     0.00   0.00  -0.00     0.01  -0.00  -0.01
    56   1     0.03  -0.07  -0.17    -0.01   0.01   0.02    -0.01   0.01   0.02
    57   1     0.04   0.03  -0.05    -0.01  -0.01  -0.01    -0.01  -0.02  -0.01
    58   1     0.03   0.07   0.07    -0.01  -0.01  -0.01    -0.01  -0.02  -0.02
    59   6    -0.01   0.02  -0.01     0.00  -0.01   0.01    -0.00  -0.02   0.01
    60   1     0.00  -0.04   0.03    -0.00   0.01  -0.01     0.01  -0.01  -0.00
    61   1    -0.01   0.05   0.00     0.01  -0.04   0.00     0.02  -0.04   0.01
    62   1    -0.01   0.00   0.02     0.01  -0.00  -0.01     0.00   0.02  -0.01
    63   6     0.01  -0.02  -0.02    -0.00  -0.00  -0.00    -0.01  -0.00   0.00
    64   1     0.01  -0.01  -0.01    -0.00   0.00   0.01    -0.01   0.02   0.03
    65   1     0.01  -0.02  -0.01     0.01  -0.01  -0.01     0.03  -0.01  -0.01
    66   1     0.01  -0.02  -0.02     0.01  -0.01  -0.01     0.02  -0.01  -0.01
    67   6    -0.01   0.02  -0.00    -0.00  -0.00   0.01     0.00  -0.01   0.01
    68   1     0.01  -0.02  -0.00     0.01  -0.02   0.00    -0.00  -0.00   0.00
    69   1     0.00  -0.01  -0.02     0.00  -0.02  -0.00    -0.00  -0.01   0.00
    70   1    -0.01   0.06  -0.04    -0.00   0.03  -0.02    -0.00  -0.01   0.01
    71   6    -0.02  -0.04   0.00    -0.15   0.02   0.04     0.06  -0.07  -0.03
    72   1     0.14  -0.01   0.07    -0.02   0.16  -0.33     0.24  -0.12   0.31
    73   1     0.06   0.07   0.03     0.36  -0.10   0.23    -0.14   0.19  -0.10
    74   1    -0.11   0.10  -0.09    -0.24   0.13  -0.46    -0.03   0.08   0.15
                     97                     98                     99
                      A                      A                      A
 Frequencies --   1134.2793              1138.8865              1147.7869
 Red. masses --      2.5604                 2.8223                 2.4707
 Frc consts  --      1.9408                 2.1568                 1.9177
 IR Inten    --      5.6475                71.0475                61.0119
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   8    -0.00  -0.00   0.00     0.00  -0.05   0.05     0.00  -0.02   0.02
     2   1    -0.04   0.11  -0.10    -0.01   0.01  -0.01    -0.03   0.07  -0.06
     3   8     0.07   0.01   0.01     0.09   0.01   0.01    -0.14  -0.02  -0.02
     4   1     0.01   0.01   0.02    -0.05  -0.02   0.04     0.20   0.04  -0.08
     5   8     0.01  -0.01  -0.00    -0.00  -0.00  -0.03    -0.01   0.01   0.01
     6   8     0.00   0.02  -0.02    -0.00  -0.01  -0.00    -0.00  -0.01   0.01
     7   8    -0.00   0.04   0.01     0.00  -0.05  -0.02     0.00  -0.01  -0.00
     8   1     0.05   0.15   0.04    -0.05  -0.17  -0.04    -0.01  -0.03  -0.01
     9   8     0.01   0.01   0.01    -0.02   0.04  -0.00     0.01  -0.02   0.00
    10   8     0.00   0.01   0.00    -0.00  -0.02  -0.01    -0.00   0.00   0.00
    11   8    -0.01   0.01   0.02     0.01   0.01   0.01    -0.00  -0.01  -0.01
    12   8     0.00   0.00   0.01     0.01  -0.01   0.00     0.01  -0.00   0.00
    13   7     0.00  -0.02  -0.02     0.02   0.02  -0.04     0.01   0.01  -0.03
    14   6     0.04   0.01  -0.04    -0.05  -0.05   0.03    -0.02   0.03   0.02
    15   1    -0.01   0.04   0.01     0.01  -0.09  -0.03    -0.07   0.11   0.03
    16   1     0.04   0.02  -0.03     0.01  -0.05   0.02     0.03  -0.06  -0.03
    17   6     0.01   0.04   0.03     0.11   0.08   0.02    -0.06   0.12  -0.04
    18   6    -0.04  -0.06   0.01     0.00   0.06   0.06     0.00   0.04   0.04
    19   1    -0.09   0.05   0.22     0.07  -0.07  -0.10     0.05  -0.05  -0.05
    20   1     0.08   0.01  -0.14    -0.07  -0.00   0.21    -0.05  -0.00   0.14
    21   6     0.04   0.03  -0.02    -0.02  -0.01   0.01    -0.03   0.01   0.02
    22   1     0.04   0.06   0.01    -0.09   0.06   0.05     0.08  -0.10  -0.05
    23   6     0.00  -0.01  -0.00    -0.02   0.03   0.04    -0.00  -0.01   0.01
    24   6     0.06  -0.07  -0.05     0.02  -0.06  -0.06     0.06  -0.02  -0.04
    25   1    -0.06  -0.08  -0.02    -0.20  -0.06  -0.01     0.04  -0.15  -0.02
    26   1     0.25  -0.12  -0.01     0.15  -0.07   0.01     0.01   0.06   0.06
    27   6     0.04   0.04   0.04     0.04   0.04  -0.09     0.04   0.02  -0.01
    28   6    -0.05  -0.11   0.04     0.04   0.15  -0.03    -0.01   0.04  -0.04
    29   6    -0.00   0.12   0.05    -0.07  -0.07  -0.04     0.08  -0.01   0.01
    30   1     0.02   0.16   0.07    -0.18  -0.14  -0.09     0.01  -0.06  -0.02
    31   6     0.00   0.04  -0.05    -0.03  -0.05   0.00     0.00  -0.04  -0.01
    32   1     0.01   0.06  -0.08     0.01  -0.16   0.20    -0.03  -0.16   0.20
    33   6    -0.10   0.04  -0.00    -0.08  -0.03  -0.01    -0.03   0.07  -0.03
    34   6    -0.02   0.00  -0.03    -0.02   0.01  -0.00    -0.03   0.01  -0.04
    35   1    -0.04  -0.04  -0.03    -0.09  -0.01   0.07    -0.02  -0.03  -0.06
    36   6     0.06  -0.03  -0.04    -0.03   0.00   0.03    -0.00   0.02   0.01
    37   1     0.15  -0.03  -0.07     0.10   0.02  -0.01    -0.19   0.03   0.06
    38   1     0.04  -0.02  -0.01    -0.05  -0.02  -0.01     0.05   0.02  -0.00
    39   6     0.00   0.08   0.03     0.02   0.06   0.03    -0.02   0.03   0.05
    40   1     0.02  -0.15  -0.02     0.04  -0.02  -0.07    -0.01  -0.21   0.01
    41   1    -0.10   0.40   0.02    -0.12   0.36   0.02    -0.08   0.08   0.05
    42   6    -0.06  -0.01   0.02     0.04   0.02   0.00    -0.00  -0.02  -0.03
    43   1    -0.07  -0.03  -0.03    -0.02  -0.07  -0.11     0.03   0.07   0.19
    44   6     0.05  -0.05   0.01     0.04  -0.03  -0.01     0.02  -0.02   0.02
    45   1     0.27  -0.13  -0.00    -0.02  -0.13   0.01     0.15  -0.37   0.05
    46   6    -0.02  -0.01   0.01     0.04   0.05  -0.02    -0.00  -0.04  -0.00
    47   1    -0.03  -0.01   0.01     0.07   0.06  -0.05    -0.02   0.02  -0.03
    48   6    -0.07  -0.05  -0.00    -0.10  -0.01  -0.01     0.16  -0.01   0.03
    49   1    -0.01  -0.10  -0.06    -0.02  -0.05  -0.03     0.01  -0.01  -0.04
    50   1    -0.03   0.02  -0.02    -0.14   0.02  -0.01     0.43  -0.05  -0.01
    51   6    -0.07  -0.01   0.04     0.01  -0.01   0.06    -0.05  -0.07   0.02
    52   1    -0.29  -0.10   0.08    -0.21  -0.14   0.09    -0.11  -0.11   0.03
    53   6    -0.04  -0.07  -0.03     0.00   0.02   0.02     0.03  -0.03   0.02
    54   1    -0.03  -0.02  -0.06     0.19  -0.06   0.17    -0.20  -0.08  -0.07
    55   6    -0.01  -0.02  -0.01     0.00   0.00  -0.03     0.01   0.01   0.01
    56   1     0.01  -0.03  -0.09    -0.01   0.00   0.05    -0.01   0.03   0.05
    57   1     0.02  -0.00  -0.06    -0.01  -0.01   0.05    -0.01  -0.02  -0.02
    58   1     0.01   0.04   0.04    -0.00  -0.06  -0.07    -0.02   0.00   0.00
    59   6     0.01   0.00   0.01     0.01  -0.03   0.01     0.00   0.02   0.01
    60   1    -0.03   0.07  -0.02     0.00  -0.01  -0.00    -0.05   0.10  -0.03
    61   1    -0.02  -0.02  -0.01    -0.00  -0.01   0.01    -0.02  -0.03  -0.03
    62   1     0.01  -0.06  -0.01     0.01  -0.04   0.01     0.01  -0.05  -0.02
    63   6     0.01   0.00  -0.01    -0.03   0.00   0.01     0.01   0.00  -0.00
    64   1     0.02  -0.07  -0.03    -0.04   0.14   0.07     0.02  -0.05  -0.03
    65   1    -0.03   0.02   0.02     0.07  -0.03  -0.02    -0.04   0.02   0.02
    66   1    -0.02  -0.01   0.01     0.05   0.01  -0.03    -0.02  -0.00   0.02
    67   6     0.00  -0.02  -0.00    -0.00   0.00  -0.02     0.00   0.01  -0.02
    68   1    -0.02   0.06  -0.01    -0.02   0.07  -0.02    -0.02   0.05  -0.01
    69   1     0.00  -0.01   0.05    -0.00   0.02   0.03    -0.01   0.05  -0.00
    70   1     0.00  -0.10   0.08     0.01  -0.06   0.06    -0.00  -0.03   0.03
    71   6     0.02   0.04  -0.00    -0.01  -0.04  -0.02    -0.01  -0.02  -0.01
    72   1    -0.16   0.01  -0.06     0.12  -0.03   0.10     0.08  -0.02   0.06
    73   1    -0.08  -0.08  -0.05    -0.02   0.11  -0.02    -0.01   0.07  -0.01
    74   1     0.12  -0.10   0.11    -0.11   0.10  -0.02    -0.07   0.07  -0.03
                    100                    101                    102
                      A                      A                      A
 Frequencies --   1162.0758              1168.4094              1175.5324
 Red. masses --      2.5639                 3.7283                 2.5101
 Frc consts  --      2.0399                 2.9988                 2.0437
 IR Inten    --     16.5067                78.6259                96.4484
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   8    -0.00  -0.04   0.03     0.01   0.09  -0.05    -0.00   0.02  -0.02
     2   1    -0.03   0.04  -0.04    -0.00   0.12  -0.09     0.03  -0.08   0.08
     3   8    -0.06  -0.01  -0.01    -0.04  -0.02  -0.01    -0.06  -0.01  -0.01
     4   1    -0.11  -0.02  -0.00    -0.12  -0.02   0.01     0.19   0.03  -0.06
     5   8     0.03  -0.01  -0.02     0.00  -0.01  -0.01    -0.00   0.00  -0.01
     6   8     0.00   0.02   0.00     0.00   0.01   0.00    -0.00  -0.01  -0.01
     7   8    -0.01  -0.02  -0.01    -0.01  -0.02   0.01    -0.00  -0.00   0.00
     8   1    -0.02  -0.03  -0.02     0.11   0.27   0.06     0.01   0.02   0.02
     9   8    -0.01   0.04  -0.00    -0.01   0.18  -0.00    -0.00   0.05  -0.00
    10   8     0.00  -0.00  -0.00     0.01  -0.02  -0.01     0.00   0.01   0.00
    11   8    -0.00  -0.01  -0.00     0.00  -0.00  -0.01     0.00  -0.01  -0.01
    12   8    -0.01   0.01  -0.01    -0.00  -0.00  -0.00     0.01  -0.00   0.01
    13   7     0.03   0.01  -0.06    -0.01  -0.00  -0.02    -0.02  -0.00   0.05
    14   6    -0.01  -0.09  -0.04     0.02   0.00   0.01     0.02  -0.05  -0.01
    15   1     0.09  -0.24  -0.04    -0.06   0.12   0.01     0.13  -0.16  -0.07
    16   1     0.09   0.00  -0.01     0.12  -0.20  -0.10    -0.05   0.03   0.04
    17   6    -0.07   0.02   0.07     0.06  -0.00   0.00     0.08  -0.06  -0.04
    18   6    -0.03  -0.03   0.06    -0.00   0.02   0.02     0.01   0.00  -0.05
    19   1    -0.04   0.01   0.13     0.02  -0.02   0.04     0.00   0.02  -0.07
    20   1     0.05   0.00   0.03    -0.05  -0.01   0.09    -0.02   0.00  -0.06
    21   6     0.03  -0.01  -0.04     0.01  -0.03   0.02     0.05  -0.04  -0.03
    22   1    -0.01   0.11   0.04    -0.02  -0.05   0.01    -0.02   0.06   0.03
    23   6    -0.05   0.01   0.05    -0.01   0.02   0.01     0.01  -0.02  -0.01
    24   6     0.02   0.02   0.06     0.06   0.01   0.03    -0.06  -0.06  -0.04
    25   1     0.15   0.08   0.02     0.18   0.00   0.01    -0.14  -0.02  -0.03
    26   1    -0.04  -0.02  -0.05     0.12  -0.05  -0.02    -0.22   0.03  -0.00
    27   6     0.02   0.07  -0.06     0.11  -0.20   0.07    -0.03  -0.05   0.02
    28   6     0.03   0.05   0.07    -0.10   0.04  -0.01    -0.00  -0.00   0.03
    29   6     0.05   0.05   0.05    -0.02  -0.03  -0.02    -0.03  -0.03   0.03
    30   1     0.31  -0.04   0.07    -0.06  -0.03  -0.02     0.04  -0.04   0.03
    31   6    -0.01  -0.02  -0.06     0.00   0.03   0.02    -0.02   0.02   0.04
    32   1     0.11  -0.04   0.04     0.02   0.03   0.03     0.00   0.07  -0.02
    33   6     0.03   0.03   0.05     0.00  -0.08   0.04    -0.11   0.12  -0.02
    34   6    -0.01  -0.02   0.03    -0.12  -0.12   0.06     0.00  -0.02  -0.03
    35   1    -0.12  -0.02   0.15     0.10  -0.12  -0.15     0.06  -0.04  -0.10
    36   6     0.01  -0.01  -0.00    -0.01   0.01   0.00    -0.02  -0.01  -0.02
    37   1     0.31  -0.05  -0.07     0.05  -0.02  -0.01     0.22  -0.11  -0.07
    38   1    -0.23   0.02   0.09    -0.06   0.01   0.01    -0.13   0.03   0.07
    39   6    -0.02  -0.02  -0.04    -0.02   0.03  -0.03     0.04   0.01   0.03
    40   1    -0.04  -0.02   0.08    -0.03   0.05   0.06     0.07  -0.17  -0.09
    41   1     0.11  -0.07  -0.05     0.09   0.19  -0.06    -0.14  -0.05   0.06
    42   6    -0.04  -0.00   0.05     0.01   0.02   0.01     0.00   0.02   0.07
    43   1    -0.05  -0.05  -0.09     0.03   0.06   0.02    -0.04  -0.07  -0.10
    44   6     0.01  -0.02  -0.06     0.01   0.04  -0.07    -0.01   0.01   0.03
    45   1    -0.03   0.00  -0.06     0.20   0.31  -0.12     0.18  -0.01   0.02
    46   6     0.04   0.12  -0.01    -0.02  -0.03  -0.03     0.01   0.08  -0.02
    47   1     0.07   0.15  -0.04    -0.05   0.05  -0.06     0.02   0.03  -0.00
    48   6     0.09   0.00  -0.01     0.06   0.05  -0.01     0.08  -0.04   0.01
    49   1     0.09   0.01   0.03     0.15   0.07   0.09     0.01  -0.07  -0.07
    50   1     0.03  -0.02   0.00    -0.07  -0.03   0.02     0.38  -0.08  -0.03
    51   6    -0.03  -0.02  -0.08    -0.09  -0.04  -0.03     0.07   0.07   0.05
    52   1     0.06  -0.10  -0.10    -0.15  -0.09  -0.02     0.09   0.26   0.06
    53   6    -0.05  -0.03  -0.03     0.01   0.03  -0.02    -0.06   0.05  -0.04
    54   1     0.01  -0.18   0.09     0.07   0.09  -0.02     0.18   0.12   0.04
    55   6    -0.01  -0.00   0.02    -0.00   0.01   0.00    -0.03   0.00   0.01
    56   1     0.02  -0.03  -0.08     0.00  -0.00   0.04     0.03  -0.06  -0.10
    57   1     0.02   0.03  -0.00    -0.01   0.01   0.05     0.03   0.07   0.06
    58   1     0.02   0.05   0.06     0.01  -0.03  -0.03     0.05   0.03   0.05
    59   6     0.00  -0.04  -0.01     0.02  -0.14   0.07     0.01  -0.03   0.04
    60   1     0.04  -0.11   0.03     0.03   0.04  -0.05    -0.01   0.11  -0.05
    61   1     0.01   0.04   0.03     0.10  -0.26   0.05     0.04  -0.16  -0.00
    62   1    -0.01   0.06   0.03     0.04   0.04  -0.06     0.02  -0.02  -0.06
    63   6    -0.04  -0.02   0.00     0.01   0.03   0.01    -0.02  -0.02   0.01
    64   1    -0.06   0.22   0.12     0.02  -0.08  -0.04    -0.04   0.13   0.05
    65   1     0.13  -0.06  -0.04    -0.06   0.05   0.03     0.09  -0.07  -0.05
    66   1     0.11  -0.03  -0.08    -0.05   0.02   0.04     0.05   0.02  -0.04
    67   6    -0.01  -0.00   0.04     0.01  -0.01   0.00     0.00  -0.01  -0.03
    68   1     0.05  -0.14   0.03    -0.01  -0.01   0.02    -0.02   0.11  -0.03
    69   1     0.01  -0.08  -0.04    -0.01   0.03  -0.02     0.00   0.02   0.06
    70   1    -0.02   0.14  -0.12    -0.02  -0.03   0.01     0.03  -0.09   0.09
    71   6     0.01   0.02  -0.01    -0.01  -0.01  -0.01    -0.00  -0.00   0.01
    72   1    -0.08  -0.01  -0.00     0.04  -0.01   0.05     0.02   0.01  -0.01
    73   1    -0.08  -0.01  -0.05    -0.02   0.03  -0.02     0.04  -0.02   0.03
    74   1     0.04  -0.03   0.07    -0.03   0.02   0.00     0.01  -0.01  -0.02
                    103                    104                    105
                      A                      A                      A
 Frequencies --   1182.6136              1184.1836              1186.4679
 Red. masses --      2.8603                 2.8373                 2.0560
 Frc consts  --      2.3569                 2.3442                 1.7052
 IR Inten    --    222.6416                34.9177                32.3423
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   8    -0.00  -0.02   0.02    -0.00  -0.05   0.03    -0.00  -0.03   0.03
     2   1    -0.00  -0.01   0.00     0.02  -0.07   0.04    -0.02   0.10  -0.13
     3   8     0.05   0.03   0.01    -0.07  -0.03  -0.01     0.01   0.01  -0.00
     4   1     0.16   0.01  -0.01    -0.09  -0.01  -0.01     0.06   0.00  -0.01
     5   8    -0.02   0.01   0.02     0.01  -0.01  -0.01    -0.00   0.00  -0.01
     6   8    -0.00   0.02  -0.01    -0.00   0.03  -0.01    -0.00   0.01  -0.01
     7   8     0.00  -0.00  -0.01     0.01   0.03   0.01     0.00   0.03   0.01
     8   1    -0.02  -0.06  -0.01    -0.07  -0.18  -0.02     0.01  -0.01   0.03
     9   8    -0.03   0.16  -0.00     0.01   0.09  -0.00    -0.03   0.04   0.01
    10   8    -0.03   0.04   0.03    -0.01   0.01  -0.00     0.06  -0.09  -0.04
    11   8    -0.00   0.03   0.03    -0.00   0.00   0.01    -0.00  -0.03  -0.03
    12   8     0.01   0.00   0.01    -0.00  -0.01   0.00     0.00   0.00  -0.00
    13   7     0.00   0.01   0.00     0.01   0.00   0.02     0.01   0.02  -0.02
    14   6    -0.03   0.01  -0.01    -0.01   0.04   0.02     0.02   0.02   0.01
    15   1    -0.08   0.04   0.04    -0.01   0.05   0.02    -0.03   0.08   0.01
    16   1     0.13  -0.05  -0.06    -0.20   0.19   0.11    -0.14   0.08   0.06
    17   6    -0.07  -0.04  -0.01     0.00   0.01   0.03    -0.01  -0.03   0.00
    18   6     0.01   0.02   0.00    -0.01  -0.04  -0.02    -0.00   0.01   0.03
    19   1     0.03  -0.02  -0.04    -0.05   0.04   0.01     0.01  -0.02  -0.00
    20   1    -0.02   0.00   0.04     0.08   0.01  -0.09     0.01   0.01   0.04
    21   6    -0.03   0.04   0.01    -0.03   0.02   0.00     0.01   0.00   0.00
    22   1     0.11  -0.03  -0.02    -0.05   0.01  -0.01    -0.14   0.13   0.07
    23   6     0.02  -0.03  -0.03    -0.00   0.04   0.01    -0.01  -0.01   0.01
    24   6    -0.04   0.02  -0.01    -0.00  -0.04  -0.02    -0.02   0.01   0.01
    25   1    -0.09  -0.00   0.01    -0.07   0.03  -0.01    -0.02   0.02   0.00
    26   1    -0.03   0.03   0.01    -0.06  -0.01  -0.02    -0.05   0.01  -0.01
    27   6     0.01   0.04  -0.06    -0.09   0.16  -0.03     0.07   0.06  -0.04
    28   6     0.03   0.03   0.00     0.07  -0.09  -0.04    -0.03  -0.07  -0.03
    29   6     0.01   0.06   0.02    -0.01  -0.01  -0.04     0.01  -0.01  -0.01
    30   1    -0.04   0.15   0.04    -0.08  -0.01  -0.06     0.06  -0.09  -0.04
    31   6    -0.00  -0.02   0.03     0.00  -0.02  -0.02    -0.01  -0.03   0.01
    32   1    -0.07   0.02  -0.06     0.04  -0.02  -0.01    -0.01  -0.06   0.06
    33   6     0.04   0.08  -0.06    -0.11  -0.10   0.05     0.02   0.07  -0.02
    34   6    -0.02  -0.11  -0.04     0.07  -0.06  -0.03    -0.06  -0.05   0.01
    35   1    -0.16  -0.26   0.03    -0.03  -0.11   0.05    -0.11  -0.11   0.04
    36   6     0.05   0.01  -0.01    -0.00  -0.00   0.02    -0.02  -0.01   0.01
    37   1    -0.17   0.03   0.04    -0.12   0.07   0.04     0.02   0.01  -0.00
    38   1     0.18  -0.00  -0.04     0.06  -0.04  -0.06    -0.14  -0.02   0.01
    39   6    -0.01  -0.05   0.02     0.04   0.04  -0.02    -0.01  -0.03   0.01
    40   1    -0.00   0.01  -0.02     0.04   0.10  -0.06    -0.00  -0.04   0.00
    41   1    -0.03  -0.26   0.04    -0.02   0.22  -0.03    -0.01  -0.14   0.02
    42   6    -0.03  -0.05  -0.03     0.02   0.00  -0.04     0.02   0.04   0.00
    43   1    -0.03   0.02   0.33     0.03  -0.02  -0.16     0.09   0.05  -0.39
    44   6     0.01   0.02  -0.02    -0.00  -0.02   0.00     0.00   0.01  -0.02
    45   1    -0.01   0.05  -0.02     0.07   0.35  -0.05    -0.04   0.04  -0.02
    46   6     0.02  -0.01  -0.00    -0.00  -0.05   0.04    -0.05  -0.04   0.02
    47   1     0.01   0.13  -0.07     0.02  -0.19   0.11    -0.05  -0.19   0.12
    48   6    -0.09  -0.06   0.01     0.10   0.07  -0.01    -0.01  -0.04   0.01
    49   1    -0.23  -0.05  -0.11     0.26   0.06   0.11    -0.11  -0.03  -0.06
    50   1     0.08   0.06  -0.02     0.02  -0.08   0.02     0.10   0.01  -0.02
    51   6     0.06   0.02   0.00     0.03   0.01  -0.01     0.03   0.01  -0.01
    52   1     0.17   0.05  -0.02     0.01  -0.01  -0.00     0.09   0.02  -0.02
    53   6     0.03  -0.08   0.02     0.01   0.00   0.04    -0.02   0.01   0.01
    54   1    -0.13  -0.19   0.00     0.02   0.07   0.00     0.18   0.07   0.08
    55   6     0.02  -0.03  -0.03     0.01  -0.00  -0.01    -0.01   0.02   0.03
    56   1    -0.03   0.05   0.01    -0.02   0.04   0.05     0.00   0.00  -0.01
    57   1    -0.01  -0.08  -0.14    -0.02  -0.04  -0.03     0.01   0.03   0.02
    58   1    -0.05   0.02   0.00    -0.02  -0.02  -0.03     0.01   0.02   0.04
    59   6     0.04  -0.11   0.08    -0.03  -0.08   0.04     0.07  -0.01  -0.01
    60   1    -0.03   0.18  -0.10     0.12   0.01  -0.05    -0.15   0.01   0.03
    61   1     0.04  -0.25   0.01     0.15  -0.24   0.08    -0.18   0.23  -0.07
    62   1     0.07  -0.11  -0.07    -0.00   0.23  -0.10     0.04  -0.33   0.14
    63   6     0.01  -0.05  -0.03     0.02   0.00   0.00     0.00   0.12   0.02
    64   1    -0.00   0.04   0.00     0.02  -0.08  -0.04     0.05  -0.20  -0.03
    65   1     0.04  -0.05  -0.03    -0.04  -0.00  -0.01    -0.17   0.21   0.15
    66   1     0.04  -0.02  -0.04    -0.04   0.02   0.03    -0.09  -0.04   0.10
    67   6    -0.01  -0.01   0.02    -0.02  -0.03   0.02    -0.00  -0.00   0.02
    68   1     0.04  -0.04  -0.01     0.05   0.01  -0.02     0.02  -0.05   0.01
    69   1     0.01  -0.08   0.01     0.03  -0.13   0.06     0.00  -0.03  -0.02
    70   1     0.02   0.08  -0.05     0.04   0.07  -0.03    -0.00   0.05  -0.04
    71   6    -0.00  -0.01  -0.00     0.01   0.02   0.01    -0.00  -0.00  -0.00
    72   1     0.04  -0.00   0.02    -0.08   0.01  -0.06    -0.00  -0.00   0.01
    73   1     0.01   0.03   0.00    -0.01  -0.05   0.00    -0.01   0.01  -0.01
    74   1    -0.03   0.03  -0.02     0.06  -0.05   0.03    -0.02   0.02   0.00
                    106                    107                    108
                      A                      A                      A
 Frequencies --   1190.6151              1192.9945              1193.9406
 Red. masses --      1.6950                 1.4797                 1.5925
 Frc consts  --      1.4157                 1.2408                 1.3375
 IR Inten    --     56.1576                48.0844                13.8079
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   8    -0.00   0.00  -0.00    -0.00   0.00   0.00    -0.00  -0.02   0.01
     2   1     0.01  -0.01   0.00    -0.01   0.02  -0.01    -0.01   0.03  -0.03
     3   8    -0.02  -0.01  -0.01     0.02   0.01   0.00     0.02   0.01   0.00
     4   1    -0.03  -0.00  -0.01     0.03   0.00   0.00     0.01  -0.00   0.00
     5   8     0.01  -0.01  -0.02     0.00   0.00  -0.00    -0.00   0.00   0.01
     6   8     0.00   0.04  -0.01     0.00   0.01  -0.00    -0.03  -0.08   0.01
     7   8     0.00   0.00   0.00     0.00   0.00  -0.00    -0.00   0.01   0.00
     8   1    -0.01  -0.02  -0.01    -0.01  -0.04   0.00     0.01   0.03   0.01
     9   8    -0.02  -0.01   0.01     0.05  -0.02  -0.02     0.01   0.02  -0.00
    10   8    -0.02   0.02   0.01     0.04  -0.06  -0.01    -0.02   0.03  -0.00
    11   8     0.03   0.01   0.09     0.01  -0.01   0.02     0.02  -0.03   0.00
    12   8    -0.00   0.00  -0.00     0.00   0.00  -0.00     0.00  -0.00  -0.00
    13   7    -0.00   0.01   0.01     0.00   0.00  -0.00     0.01  -0.00  -0.01
    14   6    -0.01   0.02   0.00    -0.01  -0.00  -0.00     0.02   0.01  -0.00
    15   1    -0.04   0.05   0.02    -0.04   0.00   0.03     0.03   0.01  -0.02
    16   1     0.01  -0.00  -0.01     0.01  -0.00  -0.01    -0.07   0.05   0.03
    17   6     0.03  -0.04   0.01    -0.01   0.00   0.00    -0.01   0.02  -0.01
    18   6     0.00  -0.01  -0.01    -0.00  -0.00   0.00    -0.00   0.00   0.01
    19   1    -0.01   0.01  -0.01    -0.00   0.00   0.00     0.00  -0.01   0.01
    20   1     0.01   0.00  -0.02     0.00  -0.00   0.00     0.01   0.00   0.01
    21   6    -0.04  -0.01  -0.00    -0.01  -0.00  -0.01     0.01  -0.01  -0.01
    22   1    -0.02  -0.09  -0.06    -0.01  -0.01  -0.01    -0.05   0.01  -0.00
    23   6    -0.02  -0.00   0.02    -0.00  -0.01   0.00     0.00   0.00  -0.00
    24   6    -0.01  -0.01   0.01    -0.01   0.01   0.00     0.01   0.01   0.00
    25   1    -0.03   0.05   0.01    -0.04   0.01   0.01     0.11  -0.04  -0.01
    26   1    -0.02  -0.03  -0.03     0.01  -0.00  -0.00     0.02   0.01   0.01
    27   6     0.02  -0.02  -0.01     0.01  -0.01   0.00    -0.01   0.06   0.00
    28   6     0.00   0.00  -0.02     0.01   0.01  -0.00    -0.01  -0.05   0.00
    29   6    -0.01   0.03  -0.00     0.00   0.00   0.01     0.02  -0.01   0.00
    30   1    -0.04   0.06   0.00     0.04  -0.03   0.00     0.05  -0.03  -0.00
    31   6    -0.01  -0.00   0.01    -0.00  -0.00  -0.00    -0.00  -0.01  -0.01
    32   1     0.04   0.04  -0.04     0.01   0.00  -0.00    -0.02  -0.07   0.08
    33   6    -0.01   0.04   0.02     0.02   0.05  -0.01     0.02  -0.00  -0.02
    34   6    -0.02   0.01   0.02    -0.01   0.02   0.00     0.01  -0.02  -0.02
    35   1     0.01   0.04   0.00    -0.03   0.03   0.03    -0.03  -0.08  -0.00
    36   6     0.02  -0.01  -0.00     0.00   0.00   0.00    -0.01  -0.00   0.00
    37   1     0.01   0.02  -0.00     0.05  -0.00  -0.01     0.02  -0.00  -0.00
    38   1     0.02  -0.01  -0.01    -0.06   0.01   0.02    -0.03  -0.00   0.01
    39   6     0.00  -0.00  -0.01    -0.01  -0.02   0.01    -0.01  -0.00   0.01
    40   1     0.00  -0.06   0.01    -0.01  -0.05   0.01    -0.01   0.03   0.00
    41   1     0.01   0.01  -0.02    -0.00  -0.06   0.01    -0.00  -0.06   0.02
    42   6    -0.01  -0.00  -0.02    -0.00  -0.00  -0.00     0.00   0.02   0.01
    43   1    -0.04  -0.01   0.10     0.02   0.02  -0.04    -0.01  -0.01  -0.07
    44   6    -0.00   0.00  -0.01     0.00  -0.00  -0.00    -0.00  -0.00  -0.00
    45   1     0.01   0.04  -0.01    -0.03  -0.10   0.01    -0.08   0.01   0.01
    46   6     0.01  -0.02   0.00    -0.03   0.00   0.01     0.01  -0.01  -0.00
    47   1     0.02  -0.01  -0.01    -0.05   0.06   0.00     0.02  -0.10   0.04
    48   6     0.04  -0.01  -0.00    -0.03  -0.03   0.00    -0.02  -0.01   0.00
    49   1     0.05  -0.02   0.00    -0.07  -0.03  -0.04    -0.05  -0.01  -0.02
    50   1     0.05  -0.02  -0.00     0.02   0.03  -0.01    -0.02   0.03   0.00
    51   6     0.01   0.00  -0.01     0.01  -0.00   0.00    -0.04   0.01   0.00
    52   1     0.01  -0.02  -0.01     0.02  -0.03  -0.00    -0.02   0.07  -0.00
    53   6    -0.01  -0.03   0.00    -0.01  -0.01  -0.00    -0.01   0.02  -0.00
    54   1     0.07  -0.05   0.06    -0.00  -0.01   0.01    -0.01   0.06  -0.03
    55   6    -0.01   0.06  -0.13    -0.01   0.03  -0.03    -0.04   0.06  -0.02
    56   1     0.05  -0.14   0.22     0.03  -0.07   0.05     0.06  -0.14   0.03
    57   1    -0.08   0.07   0.48    -0.02   0.05   0.20    -0.01   0.13   0.34
    58   1     0.11  -0.42  -0.45     0.06  -0.14  -0.14     0.11  -0.18  -0.16
    59   6     0.04   0.01  -0.03    -0.10   0.00   0.03    -0.01  -0.01   0.03
    60   1    -0.08  -0.08   0.06     0.21   0.07  -0.08     0.02   0.09  -0.05
    61   1    -0.12   0.21  -0.04     0.28  -0.40   0.11     0.05  -0.13   0.01
    62   1     0.00  -0.18   0.12    -0.04   0.46  -0.24     0.01   0.04  -0.07
    63   6     0.01  -0.02  -0.01    -0.02   0.08  -0.03     0.02  -0.05   0.03
    64   1     0.01  -0.01  -0.01     0.05  -0.12   0.09    -0.03   0.05  -0.09
    65   1     0.00  -0.02  -0.01    -0.11   0.27   0.24     0.05  -0.18  -0.17
    66   1    -0.00  -0.00  -0.01     0.03  -0.24  -0.01    -0.05   0.19   0.03
    67   6    -0.02  -0.04   0.02    -0.01  -0.00   0.01     0.09   0.08  -0.02
    68   1     0.05   0.03  -0.03     0.02  -0.01  -0.01    -0.16  -0.27   0.17
    69   1     0.03  -0.14   0.08     0.01  -0.03   0.01    -0.12   0.42  -0.31
    70   1     0.04   0.06  -0.02     0.01   0.03  -0.02    -0.18  -0.15  -0.02
    71   6     0.00   0.00   0.00    -0.00   0.00  -0.00     0.00  -0.00  -0.00
    72   1    -0.01   0.00  -0.01    -0.01   0.00  -0.00    -0.00  -0.00   0.00
    73   1     0.00  -0.01   0.00    -0.00  -0.00  -0.00    -0.01   0.01  -0.00
    74   1     0.01  -0.01   0.00     0.00  -0.00   0.00    -0.01   0.01   0.00
                    109                    110                    111
                      A                      A                      A
 Frequencies --   1195.7821              1197.5989              1200.2564
 Red. masses --      1.6907                 1.9069                 1.7545
 Frc consts  --      1.4244                 1.6114                 1.4892
 IR Inten    --     33.0870                29.7407                59.0223
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   8    -0.00  -0.01   0.00     0.00  -0.01   0.02    -0.00  -0.02   0.01
     2   1     0.02  -0.05   0.04    -0.03   0.09  -0.09    -0.01   0.02  -0.02
     3   8    -0.03  -0.01  -0.01    -0.02   0.00  -0.01    -0.00  -0.00  -0.00
     4   1    -0.06  -0.01  -0.00    -0.06  -0.01   0.00    -0.06  -0.01   0.01
     5   8     0.01  -0.01  -0.02     0.02  -0.01  -0.03     0.00   0.00  -0.00
     6   8    -0.02  -0.06   0.01     0.01  -0.01   0.01     0.05  -0.09   0.07
     7   8     0.00  -0.00  -0.00     0.00   0.01   0.00    -0.00   0.00   0.00
     8   1    -0.03  -0.07  -0.02     0.01  -0.01   0.01     0.01   0.03   0.01
     9   8    -0.01   0.01   0.01     0.03  -0.03  -0.01    -0.00   0.02   0.01
    10   8     0.02  -0.03   0.02    -0.02   0.02  -0.03    -0.00   0.01   0.02
    11   8    -0.01   0.04   0.04    -0.01   0.04   0.02     0.01  -0.02  -0.01
    12   8     0.00  -0.00  -0.00    -0.00   0.00  -0.01    -0.00   0.00  -0.00
    13   7    -0.00   0.01   0.02     0.01   0.02  -0.01     0.01   0.01  -0.01
    14   6    -0.02  -0.00  -0.00     0.00   0.02   0.01     0.01  -0.00  -0.01
    15   1    -0.02  -0.02   0.01    -0.06   0.10   0.03     0.03  -0.03  -0.01
    16   1     0.03   0.00  -0.01    -0.01  -0.01  -0.00    -0.01   0.03   0.01
    17   6     0.06  -0.05  -0.01     0.07  -0.07  -0.00    -0.03  -0.01  -0.03
    18   6     0.01  -0.00  -0.02    -0.00  -0.00   0.01    -0.00   0.00   0.01
    19   1    -0.01   0.01  -0.03    -0.01   0.01  -0.01     0.00  -0.00   0.00
    20   1     0.01   0.00  -0.03     0.02   0.00  -0.00     0.01   0.00   0.02
    21   6    -0.02   0.01   0.00    -0.02  -0.00   0.01     0.01   0.00  -0.00
    22   1     0.04  -0.01  -0.01    -0.03   0.02   0.02    -0.00   0.03   0.01
    23   6    -0.02   0.01   0.02    -0.04  -0.00   0.05    -0.01   0.00   0.01
    24   6     0.00  -0.01   0.02    -0.01   0.00   0.03     0.01   0.02   0.02
    25   1     0.05   0.04  -0.00    -0.04   0.10   0.02    -0.00   0.06   0.02
    26   1     0.03  -0.05  -0.03     0.05  -0.07  -0.05     0.07  -0.02  -0.01
    27   6    -0.01   0.00  -0.03     0.07   0.00  -0.04     0.00   0.04  -0.02
    28   6     0.03   0.02  -0.00    -0.02  -0.00  -0.03    -0.01  -0.03   0.02
    29   6    -0.02   0.05   0.01    -0.02   0.04  -0.01     0.02   0.01   0.01
    30   1    -0.11   0.10   0.02    -0.09   0.06  -0.01     0.02   0.02   0.02
    31   6    -0.01  -0.00   0.02    -0.02  -0.02   0.03    -0.00  -0.01   0.01
    32   1     0.04   0.02   0.01     0.06  -0.02   0.07     0.01  -0.07   0.12
    33   6    -0.02   0.01   0.02     0.03   0.10   0.02     0.04  -0.02   0.00
    34   6     0.01  -0.00   0.01    -0.05   0.01   0.04     0.00  -0.03  -0.00
    35   1     0.01   0.03   0.02    -0.04   0.09   0.06    -0.03  -0.05   0.03
    36   6     0.03  -0.00  -0.02     0.01  -0.02  -0.01     0.00   0.00  -0.01
    37   1    -0.02   0.01  -0.01    -0.01   0.02  -0.01    -0.04  -0.01   0.00
    38   1     0.06   0.00  -0.01     0.01  -0.02  -0.02     0.01   0.01   0.01
    39   6     0.01   0.00  -0.01    -0.01  -0.03  -0.02    -0.01  -0.02  -0.02
    40   1     0.01  -0.02   0.00    -0.02  -0.12   0.04    -0.02   0.02   0.03
    41   1     0.02   0.05  -0.02     0.05  -0.03  -0.03     0.06   0.01  -0.03
    42   6    -0.02  -0.02  -0.01    -0.01   0.02  -0.01    -0.01  -0.01   0.00
    43   1    -0.00   0.02   0.10    -0.01   0.01  -0.06     0.02   0.03   0.03
    44   6    -0.02   0.01   0.01    -0.02   0.01  -0.01    -0.01   0.01  -0.00
    45   1    -0.06   0.14  -0.00    -0.13   0.06  -0.00    -0.08   0.09  -0.01
    46   6    -0.00   0.00   0.01     0.01  -0.04  -0.00     0.00   0.01   0.00
    47   1     0.00   0.08  -0.04    -0.00  -0.09   0.03     0.02  -0.01   0.00
    48   6     0.05   0.01  -0.00     0.03  -0.04   0.00     0.00   0.01   0.00
    49   1     0.10  -0.00   0.02     0.02  -0.06  -0.04     0.02   0.01   0.02
    50   1     0.01  -0.02   0.01     0.04   0.02  -0.01    -0.08   0.03   0.01
    51   6    -0.04   0.04   0.01    -0.02   0.03  -0.00    -0.03   0.02   0.01
    52   1    -0.08   0.16   0.02    -0.06   0.09   0.01    -0.10   0.21   0.04
    53   6    -0.01  -0.05   0.00    -0.01  -0.03   0.01     0.00  -0.00  -0.00
    54   1     0.05  -0.09   0.06     0.17  -0.05   0.11    -0.06  -0.01  -0.03
    55   6     0.04  -0.04  -0.03     0.05  -0.04  -0.01    -0.03   0.02   0.00
    56   1    -0.05   0.10   0.04    -0.07   0.15   0.07     0.04  -0.09  -0.05
    57   1    -0.01  -0.12  -0.21    -0.02  -0.14  -0.27     0.01   0.08   0.15
    58   1    -0.08   0.05   0.02    -0.11   0.08   0.05     0.06  -0.05  -0.03
    59   6     0.02  -0.01  -0.02    -0.06   0.01  -0.02     0.01  -0.01   0.00
    60   1    -0.03  -0.08   0.04     0.14  -0.08   0.00    -0.01  -0.01   0.00
    61   1    -0.06   0.13  -0.01     0.14  -0.09   0.07    -0.01   0.03   0.00
    62   1    -0.00  -0.07   0.07    -0.04   0.30  -0.08     0.00  -0.02   0.02
    63   6    -0.02   0.04  -0.06     0.04  -0.03   0.07    -0.01  -0.01  -0.03
    64   1     0.04  -0.06   0.15    -0.03   0.00  -0.20     0.01   0.01   0.06
    65   1    -0.06   0.27   0.27     0.01  -0.26  -0.27     0.01   0.05   0.06
    66   1     0.11  -0.34  -0.07    -0.16   0.39   0.11     0.06  -0.12  -0.04
    67   6     0.08   0.05  -0.03    -0.00  -0.00  -0.03    -0.05   0.04  -0.15
    68   1    -0.16  -0.16   0.13    -0.02   0.11  -0.03    -0.00   0.64  -0.25
    69   1    -0.10   0.38  -0.23     0.00   0.02   0.05     0.07  -0.05   0.33
    70   1    -0.15  -0.21   0.05     0.02  -0.08   0.07     0.18  -0.17   0.27
    71   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.00  -0.00  -0.00
    72   1    -0.01   0.01  -0.01    -0.02   0.00  -0.01    -0.00  -0.00  -0.00
    73   1     0.01  -0.01   0.01    -0.00  -0.01  -0.00    -0.00   0.01  -0.00
    74   1     0.01  -0.01  -0.00     0.01  -0.00   0.01    -0.01   0.01   0.00
                    112                    113                    114
                      A                      A                      A
 Frequencies --   1206.6602              1208.7830              1213.9203
 Red. masses --      2.0783                 2.2747                 1.5966
 Frc consts  --      1.7829                 1.9582                 1.3862
 IR Inten    --    143.6889                53.8861                48.9459
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   8    -0.00  -0.02   0.03    -0.00   0.01  -0.02     0.00   0.01  -0.01
     2   1    -0.03   0.09  -0.09     0.04  -0.13   0.13     0.01  -0.02   0.01
     3   8    -0.00  -0.01   0.01    -0.01  -0.00   0.00     0.01   0.00   0.00
     4   1     0.17   0.03  -0.03    -0.01  -0.00   0.00     0.05   0.01  -0.00
     5   8    -0.04   0.02   0.04    -0.00   0.00   0.01    -0.01   0.01   0.02
     6   8    -0.00  -0.02  -0.00     0.00  -0.04   0.01     0.01  -0.05   0.02
     7   8     0.00   0.00   0.00     0.00  -0.01  -0.01     0.00   0.00   0.00
     8   1     0.02   0.03   0.01    -0.06  -0.16  -0.04    -0.01  -0.02  -0.00
     9   8     0.02  -0.02   0.03    -0.02   0.02  -0.00    -0.01   0.00  -0.01
    10   8    -0.00   0.00  -0.00     0.07  -0.11  -0.10     0.00   0.00  -0.01
    11   8     0.01  -0.01   0.00     0.01  -0.00   0.02    -0.03   0.05   0.06
    12   8     0.00  -0.00   0.01     0.00  -0.00   0.00     0.00  -0.00   0.00
    13   7    -0.00  -0.00  -0.01    -0.01  -0.00   0.03    -0.01  -0.01   0.01
    14   6     0.00  -0.00   0.00    -0.06  -0.03  -0.02     0.00   0.01   0.02
    15   1    -0.01   0.02  -0.01    -0.08  -0.09   0.08     0.03   0.01  -0.02
    16   1     0.00  -0.01  -0.01     0.13  -0.02  -0.04    -0.10   0.04   0.05
    17   6    -0.07  -0.05  -0.01    -0.04   0.01   0.00    -0.07   0.04   0.02
    18   6     0.01   0.05   0.01     0.01  -0.01  -0.02    -0.00   0.00  -0.01
    19   1     0.07  -0.06  -0.05    -0.01   0.02  -0.02    -0.00  -0.00   0.01
    20   1    -0.07   0.01   0.06    -0.00  -0.01  -0.03    -0.00   0.00  -0.01
    21   6     0.02  -0.00   0.00    -0.01   0.03  -0.01    -0.05  -0.03  -0.01
    22   1     0.01   0.08   0.07     0.08  -0.03  -0.04    -0.04  -0.14  -0.09
    23   6     0.07  -0.02  -0.09     0.01   0.00  -0.01     0.02  -0.01  -0.03
    24   6    -0.01  -0.01  -0.02    -0.00  -0.00  -0.01    -0.00   0.01  -0.00
    25   1    -0.02  -0.03  -0.02    -0.06   0.02   0.00     0.00  -0.01  -0.00
    26   1    -0.05   0.03   0.01     0.02  -0.00   0.00    -0.01   0.02   0.01
    27   6     0.10   0.01  -0.07    -0.05  -0.03  -0.01    -0.02  -0.02   0.03
    28   6    -0.03   0.01  -0.01     0.08   0.06   0.03     0.00   0.00  -0.03
    29   6     0.04   0.05   0.02     0.01   0.03   0.03     0.04  -0.00   0.03
    30   1     0.10   0.04   0.02     0.04   0.06   0.05     0.28  -0.20  -0.01
    31   6    -0.01  -0.01   0.05     0.01   0.01  -0.01     0.01   0.01  -0.03
    32   1    -0.19   0.05  -0.17     0.03   0.07  -0.10    -0.01   0.04  -0.08
    33   6    -0.06  -0.11  -0.00    -0.01  -0.04   0.00     0.00  -0.04  -0.01
    34   6    -0.05  -0.00   0.05     0.03   0.00  -0.01     0.00   0.00   0.00
    35   1    -0.10   0.12   0.16     0.01  -0.01   0.00     0.03  -0.04  -0.05
    36   6     0.02  -0.01  -0.01     0.02   0.01  -0.01    -0.00  -0.01   0.03
    37   1    -0.12   0.00   0.02     0.03  -0.01  -0.01     0.27   0.00  -0.05
    38   1     0.01   0.00   0.01     0.04   0.02   0.00    -0.32   0.00   0.07
    39   6     0.03   0.03   0.00     0.01   0.00  -0.01     0.00  -0.00   0.00
    40   1     0.04   0.12  -0.06     0.01   0.03  -0.01     0.00   0.05  -0.01
    41   1    -0.04   0.05   0.01     0.01   0.08  -0.01     0.00  -0.02   0.00
    42   6    -0.03   0.00   0.01    -0.02  -0.04   0.01    -0.01   0.02  -0.01
    43   1     0.01   0.05   0.02    -0.02  -0.02   0.10    -0.01  -0.01  -0.21
    44   6     0.00   0.05   0.01     0.00   0.00   0.00     0.00  -0.00  -0.01
    45   1     0.48   0.09  -0.05     0.08  -0.03  -0.00     0.19  -0.12  -0.01
    46   6     0.01   0.01  -0.01    -0.05   0.05   0.03     0.01  -0.01   0.01
    47   1     0.02  -0.02  -0.01    -0.25   0.29   0.02     0.09  -0.13   0.02
    48   6    -0.01   0.05  -0.01     0.01   0.02  -0.00    -0.02   0.01  -0.00
    49   1    -0.03   0.09   0.05     0.04   0.02   0.03    -0.05   0.03   0.01
    50   1     0.10  -0.09  -0.01    -0.03  -0.01   0.01     0.01  -0.01  -0.00
    51   6     0.03   0.03   0.01     0.01   0.01   0.01     0.00   0.01   0.00
    52   1     0.10   0.15   0.00    -0.01   0.06   0.02     0.02   0.03   0.00
    53   6    -0.04  -0.04  -0.00    -0.00  -0.04   0.00    -0.02  -0.00  -0.02
    54   1     0.14  -0.09   0.12    -0.16  -0.16  -0.01     0.16   0.03   0.06
    55   6    -0.02   0.00  -0.00    -0.01   0.00  -0.02     0.10  -0.02  -0.06
    56   1     0.02  -0.06  -0.07     0.02  -0.06  -0.03    -0.11   0.26   0.34
    57   1     0.02   0.05   0.06     0.00   0.03   0.07    -0.10  -0.25  -0.22
    58   1     0.04  -0.00   0.01     0.03  -0.04  -0.04    -0.17  -0.08  -0.16
    59   6    -0.04  -0.00  -0.07     0.02  -0.01   0.01     0.01   0.00   0.03
    60   1     0.14  -0.31   0.10    -0.04   0.00   0.01    -0.04   0.11  -0.03
    61   1     0.07   0.19   0.09    -0.04   0.02  -0.02    -0.01  -0.08  -0.03
    62   1    -0.07   0.28   0.07     0.02  -0.10   0.03     0.02  -0.08  -0.03
    63   6    -0.00  -0.01   0.00     0.04   0.11   0.13    -0.01  -0.00   0.00
    64   1    -0.01   0.02   0.00     0.00  -0.13  -0.26    -0.02   0.05   0.03
    65   1     0.01  -0.02  -0.01    -0.15  -0.09  -0.16     0.03  -0.02  -0.01
    66   1     0.00   0.01  -0.00    -0.27   0.46   0.23     0.02   0.00  -0.01
    67   6     0.00   0.01  -0.00     0.01   0.02  -0.03    -0.01   0.04  -0.03
    68   1    -0.01  -0.03   0.01    -0.03   0.06  -0.01     0.00   0.08  -0.04
    69   1    -0.01   0.02  -0.03    -0.01   0.07   0.00     0.01   0.00   0.03
    70   1    -0.01   0.01  -0.01    -0.00  -0.06   0.05     0.02   0.02   0.01
    71   6    -0.01  -0.03  -0.01     0.00   0.00   0.00     0.00  -0.00  -0.00
    72   1     0.09  -0.02   0.05    -0.01   0.01  -0.01     0.01  -0.00   0.01
    73   1     0.01   0.06   0.01     0.01  -0.01   0.00    -0.00  -0.00  -0.00
    74   1    -0.08   0.07  -0.04     0.02  -0.02   0.00     0.00  -0.00   0.00
                    115                    116                    117
                      A                      A                      A
 Frequencies --   1216.1455              1222.8276              1238.1774
 Red. masses --      1.8676                 1.7983                 2.0106
 Frc consts  --      1.6274                 1.5844                 1.8161
 IR Inten    --     14.2804                10.5738                30.0958
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   8     0.00  -0.01   0.01    -0.00  -0.00  -0.00    -0.01  -0.02   0.02
     2   1    -0.00   0.01  -0.01    -0.03   0.08  -0.07    -0.02   0.03  -0.03
     3   8     0.01   0.00   0.01     0.01   0.00   0.00    -0.01  -0.01  -0.00
     4   1     0.10   0.01  -0.01     0.08   0.00  -0.01    -0.04  -0.01   0.00
     5   8    -0.02   0.01   0.01    -0.00  -0.00  -0.00     0.00  -0.00  -0.01
     6   8     0.01   0.05   0.01    -0.00   0.00  -0.00     0.01  -0.01  -0.01
     7   8     0.00   0.01  -0.00    -0.02  -0.00   0.00    -0.01   0.01   0.01
     8   1    -0.03  -0.09  -0.01     0.08   0.23   0.05     0.04   0.12   0.02
     9   8    -0.00  -0.01  -0.01     0.01   0.02   0.04    -0.01  -0.06  -0.07
    10   8     0.02  -0.02  -0.02    -0.00  -0.01   0.00     0.01  -0.01   0.00
    11   8     0.00   0.02   0.02    -0.02   0.02   0.03    -0.00   0.03   0.03
    12   8     0.00  -0.00   0.01     0.00  -0.00   0.00     0.00  -0.00   0.00
    13   7    -0.01  -0.03  -0.00     0.02  -0.01  -0.08     0.01   0.03   0.01
    14   6    -0.00  -0.01   0.00     0.01  -0.02  -0.05     0.02  -0.03  -0.04
    15   1     0.04  -0.05  -0.03    -0.01  -0.07   0.04     0.11  -0.16  -0.04
    16   1    -0.07   0.05   0.04     0.13  -0.02  -0.07    -0.02   0.04   0.00
    17   6     0.11   0.00  -0.04    -0.01  -0.02   0.01    -0.01  -0.02  -0.02
    18   6     0.02   0.03   0.00    -0.01   0.01   0.06     0.00  -0.01   0.00
    19   1     0.07  -0.05  -0.03     0.03  -0.04   0.08    -0.02   0.02  -0.05
    20   1    -0.06   0.01   0.02    -0.01  -0.01   0.09     0.03   0.00  -0.00
    21   6     0.00  -0.01  -0.01    -0.01  -0.03  -0.01     0.02  -0.06  -0.03
    22   1    -0.01   0.02   0.01    -0.00  -0.20  -0.14    -0.04  -0.06  -0.04
    23   6     0.04  -0.00  -0.05    -0.01   0.01   0.02    -0.00   0.02   0.01
    24   6     0.05   0.01   0.04    -0.01  -0.02  -0.02     0.00   0.01  -0.00
    25   1     0.68  -0.23  -0.07     0.07  -0.07  -0.03    -0.04   0.02   0.01
    26   1    -0.18   0.10   0.04    -0.13   0.06   0.03     0.06  -0.01   0.00
    27   6    -0.03   0.05   0.00    -0.00   0.03   0.02     0.06   0.03  -0.07
    28   6     0.02   0.00  -0.02    -0.01  -0.07   0.10    -0.04  -0.06   0.04
    29   6     0.00   0.03   0.02    -0.02  -0.06  -0.01     0.03  -0.02  -0.03
    30   1    -0.13   0.06   0.00     0.04   0.07   0.05    -0.01   0.15   0.03
    31   6    -0.01   0.01   0.02     0.00   0.01  -0.02    -0.01  -0.03   0.04
    32   1    -0.16  -0.04   0.04    -0.02  -0.14   0.24    -0.01   0.01  -0.05
    33   6    -0.02  -0.02  -0.01    -0.03   0.00  -0.02    -0.03  -0.06   0.01
    34   6     0.03  -0.00  -0.01     0.01  -0.00  -0.03    -0.02   0.01   0.07
    35   1     0.03  -0.02  -0.02    -0.08   0.07   0.10    -0.11  -0.16   0.08
    36   6     0.01  -0.01  -0.02    -0.02   0.02   0.00    -0.02  -0.01  -0.02
    37   1     0.02  -0.03  -0.02     0.08  -0.03  -0.01    -0.28  -0.01   0.05
    38   1    -0.03   0.02   0.02     0.07   0.02  -0.01     0.31  -0.02  -0.06
    39   6    -0.01   0.05   0.04     0.01   0.02   0.03     0.01  -0.00  -0.01
    40   1     0.00   0.06   0.00     0.02  -0.02  -0.04     0.00   0.10  -0.01
    41   1    -0.06  -0.32   0.08    -0.07  -0.05   0.04     0.02   0.07  -0.02
    42   6    -0.02   0.00   0.02     0.02  -0.01   0.00     0.02   0.01   0.06
    43   1    -0.02  -0.00  -0.02    -0.07  -0.09   0.17    -0.15  -0.16   0.24
    44   6    -0.01  -0.00   0.02     0.03  -0.04   0.01     0.01   0.09  -0.02
    45   1    -0.18   0.11   0.03    -0.11   0.20  -0.00    -0.03  -0.17   0.01
    46   6    -0.01   0.02   0.00    -0.02   0.03   0.01    -0.02   0.06  -0.01
    47   1    -0.01   0.01   0.02    -0.15   0.18   0.01    -0.15   0.09   0.05
    48   6    -0.03  -0.00  -0.00    -0.02  -0.01   0.00     0.02   0.03  -0.00
    49   1    -0.06   0.01  -0.01    -0.07  -0.00  -0.03     0.09   0.02   0.04
    50   1     0.05  -0.03  -0.01     0.10  -0.02  -0.01    -0.04  -0.01   0.01
    51   6    -0.13  -0.06  -0.07     0.02   0.02  -0.00    -0.01   0.00   0.01
    52   1    -0.01   0.03  -0.09     0.10   0.13  -0.01    -0.00  -0.04   0.00
    53   6    -0.04  -0.02  -0.01     0.05   0.08  -0.02    -0.02   0.05  -0.02
    54   1     0.13  -0.03   0.08    -0.14   0.21  -0.20     0.12   0.05   0.06
    55   6     0.01  -0.02  -0.02     0.05  -0.00  -0.03     0.03  -0.01  -0.03
    56   1    -0.01   0.01  -0.00    -0.05   0.13   0.20    -0.03   0.06   0.07
    57   1     0.00  -0.02  -0.03    -0.06  -0.13  -0.10    -0.02  -0.06  -0.06
    58   1    -0.01   0.00  -0.01    -0.09  -0.06  -0.11    -0.03  -0.01  -0.04
    59   6    -0.00   0.01   0.01    -0.01  -0.02  -0.05     0.01   0.06   0.08
    60   1    -0.01   0.07  -0.03     0.08  -0.23   0.08    -0.13   0.38  -0.12
    61   1     0.01  -0.06  -0.01     0.02   0.18   0.06    -0.06  -0.25  -0.11
    62   1     0.01  -0.02  -0.03    -0.04   0.15   0.09     0.06  -0.20  -0.15
    63   6    -0.00   0.01   0.02     0.03   0.02   0.00     0.01   0.01  -0.00
    64   1    -0.01   0.01  -0.01     0.03  -0.11  -0.07     0.01  -0.04  -0.03
    65   1    -0.00  -0.01  -0.02    -0.07   0.03   0.02    -0.03   0.02   0.02
    66   1    -0.01   0.04   0.02    -0.06   0.03   0.05    -0.02   0.00   0.02
    67   6    -0.01  -0.04   0.00     0.00  -0.00  -0.00    -0.01   0.01   0.01
    68   1     0.02   0.09  -0.03    -0.00   0.01  -0.00     0.04  -0.04  -0.01
    69   1     0.02  -0.06   0.09    -0.00   0.00   0.00     0.01  -0.06  -0.02
    70   1     0.05  -0.02   0.03     0.01  -0.00   0.00    -0.00   0.08  -0.05
    71   6    -0.01  -0.02  -0.00    -0.01  -0.01  -0.01     0.00   0.01   0.00
    72   1     0.07  -0.01   0.03     0.01  -0.01   0.02    -0.03   0.00  -0.01
    73   1     0.02   0.05   0.01    -0.02   0.03  -0.01    -0.00  -0.01  -0.00
    74   1    -0.07   0.05  -0.05    -0.04   0.03  -0.00     0.01  -0.01   0.01
                    118                    119                    120
                      A                      A                      A
 Frequencies --   1245.1445              1247.5184              1251.4953
 Red. masses --      2.3177                 2.0436                 2.2099
 Frc consts  --      2.1172                 1.8739                 2.0393
 IR Inten    --     67.0394               213.9893                94.1933
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   8     0.00  -0.01   0.01    -0.00   0.00   0.00     0.00   0.00  -0.00
     2   1    -0.00   0.03  -0.04    -0.02   0.03  -0.02    -0.01   0.02  -0.01
     3   8     0.00   0.00   0.00    -0.00  -0.00  -0.00     0.00  -0.00   0.00
     4   1    -0.02  -0.00   0.00     0.11   0.00  -0.02     0.03   0.00  -0.00
     5   8    -0.00   0.00   0.00     0.01  -0.01  -0.02     0.00  -0.00  -0.00
     6   8    -0.05   0.11   0.01     0.03  -0.05  -0.02    -0.07   0.12   0.04
     7   8    -0.00   0.01   0.01    -0.01  -0.01  -0.00     0.00  -0.01  -0.01
     8   1     0.04   0.11   0.03     0.04   0.12   0.01    -0.02  -0.05  -0.02
     9   8     0.01   0.00   0.01    -0.01  -0.05  -0.05    -0.01  -0.04  -0.04
    10   8     0.13  -0.02  -0.06     0.03   0.00  -0.02    -0.09   0.01   0.03
    11   8    -0.01   0.00   0.02     0.01  -0.01  -0.01     0.01   0.01   0.00
    12   8    -0.00   0.00  -0.00     0.00  -0.01  -0.00    -0.00  -0.00  -0.00
    13   7     0.00   0.01   0.01     0.01   0.02  -0.01     0.01  -0.01  -0.04
    14   6     0.01   0.02   0.01    -0.02   0.04   0.00    -0.01  -0.01  -0.01
    15   1     0.17  -0.13  -0.09    -0.07   0.08   0.04    -0.09   0.06   0.05
    16   1    -0.08   0.01   0.01     0.13  -0.08  -0.07     0.04   0.02   0.00
    17   6    -0.01  -0.02  -0.08    -0.00  -0.07   0.02    -0.05  -0.04  -0.02
    18   6     0.00  -0.00  -0.00    -0.01  -0.01   0.01    -0.00   0.00   0.02
    19   1    -0.01   0.01  -0.04    -0.03   0.02  -0.01     0.01  -0.02   0.05
    20   1     0.02   0.00  -0.00     0.03  -0.01   0.01    -0.01   0.00   0.03
    21   6    -0.00   0.01  -0.01    -0.02   0.05   0.03    -0.01  -0.01   0.01
    22   1     0.07  -0.11  -0.08     0.06   0.02   0.02    -0.01   0.08   0.07
    23   6    -0.00  -0.00   0.00    -0.02   0.05   0.05    -0.01   0.02   0.02
    24   6     0.02   0.01  -0.02    -0.02  -0.02  -0.02     0.01  -0.01  -0.03
    25   1    -0.19   0.03   0.02     0.20  -0.10  -0.06    -0.12  -0.02  -0.00
    26   1     0.07  -0.00  -0.00    -0.18   0.09   0.05    -0.10   0.06   0.01
    27   6     0.01   0.03  -0.01     0.03  -0.03  -0.02    -0.01  -0.01   0.01
    28   6    -0.03  -0.04  -0.02    -0.00   0.01   0.02     0.02   0.03   0.02
    29   6     0.02  -0.00   0.02    -0.05   0.01   0.02     0.02   0.01   0.03
    30   1    -0.06  -0.05  -0.01    -0.01  -0.00   0.02     0.15  -0.01   0.05
    31   6    -0.00  -0.01   0.03    -0.01  -0.01   0.00     0.00   0.01  -0.00
    32   1     0.01  -0.05   0.11     0.13  -0.02   0.08     0.04  -0.07   0.17
    33   6     0.04  -0.02  -0.00    -0.07  -0.06  -0.02    -0.00  -0.04  -0.01
    34   6    -0.01  -0.02  -0.00    -0.01   0.04   0.06     0.01   0.03   0.05
    35   1     0.02  -0.03  -0.03    -0.14  -0.04   0.14    -0.04  -0.01   0.08
    36   6     0.01   0.03  -0.01     0.03   0.03   0.00     0.00  -0.00   0.00
    37   1    -0.00  -0.02   0.00     0.23   0.01  -0.04     0.12  -0.01  -0.02
    38   1    -0.01   0.05   0.03    -0.20   0.05   0.05    -0.18   0.02   0.05
    39   6    -0.02  -0.02  -0.01     0.02   0.03   0.03    -0.01   0.00   0.01
    40   1    -0.03   0.04   0.02     0.04  -0.00  -0.06    -0.01   0.04  -0.00
    41   1     0.03   0.12  -0.02    -0.08   0.01   0.04    -0.01   0.12  -0.00
    42   6    -0.03  -0.05   0.01    -0.04  -0.05  -0.07    -0.02   0.01  -0.02
    43   1     0.09   0.12   0.05     0.21   0.26  -0.07     0.06   0.09  -0.09
    44   6    -0.03   0.04   0.02     0.08   0.02  -0.01     0.02   0.02  -0.01
    45   1    -0.01   0.04   0.01    -0.19   0.17   0.00    -0.04   0.17  -0.02
    46   6    -0.09  -0.00   0.03    -0.01  -0.06   0.03     0.07   0.00  -0.01
    47   1     0.08  -0.05  -0.03     0.14  -0.04  -0.07     0.03  -0.00   0.02
    48   6    -0.00   0.01   0.00    -0.01   0.02  -0.00    -0.00   0.01  -0.00
    49   1    -0.00   0.01   0.01    -0.05   0.04   0.00    -0.03   0.03   0.01
    50   1    -0.06   0.03   0.01     0.15  -0.08  -0.01     0.00  -0.01   0.00
    51   6     0.05  -0.08  -0.00    -0.01   0.06   0.00     0.08  -0.07  -0.04
    52   1     0.02  -0.01   0.01     0.08   0.19  -0.01     0.15   0.16  -0.03
    53   6     0.03  -0.01   0.00     0.06  -0.03   0.01    -0.02  -0.01  -0.01
    54   1    -0.08   0.12  -0.13    -0.18   0.02  -0.15     0.05  -0.08   0.06
    55   6     0.02   0.01  -0.01    -0.02   0.00   0.01    -0.01  -0.01  -0.00
    56   1    -0.01   0.04   0.08     0.02  -0.05  -0.06     0.01  -0.03  -0.06
    57   1    -0.03  -0.05  -0.02     0.01   0.04   0.03     0.02   0.03   0.01
    58   1    -0.03  -0.05  -0.06     0.03   0.01   0.02     0.02   0.03   0.04
    59   6    -0.00  -0.00  -0.01     0.01   0.04   0.04     0.01   0.03   0.04
    60   1     0.01  -0.02   0.00    -0.07   0.20  -0.06    -0.06   0.17  -0.05
    61   1     0.00   0.03   0.01    -0.04  -0.14  -0.07    -0.03  -0.13  -0.06
    62   1    -0.01   0.03   0.01     0.03  -0.12  -0.09     0.03  -0.12  -0.08
    63   6    -0.12   0.01   0.06    -0.04  -0.01   0.02     0.07  -0.00  -0.03
    64   1    -0.16   0.44   0.20    -0.06   0.15   0.07     0.10  -0.26  -0.12
    65   1     0.30  -0.14  -0.10     0.11  -0.06  -0.05    -0.18   0.08   0.05
    66   1     0.23   0.03  -0.16     0.08   0.01  -0.06    -0.15  -0.01   0.10
    67   6     0.04  -0.08  -0.00    -0.03   0.04   0.01     0.06  -0.10  -0.03
    68   1    -0.12   0.08   0.06     0.08  -0.06  -0.03    -0.18   0.17   0.06
    69   1    -0.06   0.18   0.03     0.03  -0.11  -0.02    -0.08   0.28   0.07
    70   1    -0.02  -0.25   0.13     0.02   0.16  -0.09    -0.01  -0.37   0.21
    71   6     0.00   0.00   0.00     0.00   0.01  -0.00    -0.00  -0.00  -0.00
    72   1    -0.01   0.00  -0.01    -0.03   0.00  -0.01     0.01  -0.00   0.01
    73   1     0.00  -0.01   0.00    -0.01  -0.02  -0.01    -0.00   0.01  -0.00
    74   1     0.01  -0.01   0.00     0.03  -0.02   0.02    -0.02   0.01   0.00
                    121                    122                    123
                      A                      A                      A
 Frequencies --   1257.6732              1260.5678              1264.4785
 Red. masses --      2.2381                 2.2937                 1.8789
 Frc consts  --      2.0858                 2.1474                 1.7700
 IR Inten    --     19.0631               167.9946                47.4530
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   8    -0.01  -0.02   0.01    -0.01   0.01  -0.02    -0.00  -0.02   0.01
     2   1     0.02  -0.10   0.09     0.05  -0.11   0.08    -0.00  -0.03   0.02
     3   8     0.00   0.00   0.00     0.01   0.01   0.00    -0.01  -0.01   0.00
     4   1     0.12   0.00  -0.02     0.12  -0.01  -0.01    -0.04  -0.00   0.00
     5   8     0.00   0.00  -0.01     0.02  -0.01  -0.02    -0.01   0.01   0.01
     6   8    -0.01   0.03   0.01     0.01  -0.01  -0.01     0.01   0.00  -0.01
     7   8    -0.00  -0.01  -0.00     0.00   0.01   0.00    -0.02  -0.01  -0.00
     8   1     0.02   0.05   0.02     0.00  -0.02   0.01     0.08   0.20   0.05
     9   8     0.01   0.01   0.03     0.01   0.03   0.04     0.00   0.00   0.02
    10   8    -0.04   0.01   0.02    -0.01  -0.00  -0.00    -0.05  -0.01  -0.00
    11   8    -0.06  -0.08  -0.05     0.05   0.07   0.04     0.03   0.05   0.03
    12   8    -0.00  -0.00  -0.01    -0.01  -0.00  -0.02     0.00   0.00   0.01
    13   7    -0.01   0.06   0.11     0.00   0.07   0.07    -0.01  -0.00   0.02
    14   6    -0.01   0.00  -0.00     0.01  -0.01  -0.00    -0.00  -0.01  -0.03
    15   1    -0.02  -0.00   0.02     0.04  -0.05  -0.01     0.03  -0.08  -0.00
    16   1     0.08  -0.04  -0.04    -0.11   0.06   0.05     0.05   0.05  -0.00
    17   6     0.03   0.02  -0.05    -0.04   0.04  -0.06     0.07   0.00  -0.05
    18   6     0.00  -0.03  -0.06    -0.01  -0.05  -0.04     0.01   0.01  -0.01
    19   1    -0.09   0.10  -0.20    -0.14   0.11  -0.15     0.02  -0.01  -0.03
    20   1     0.07  -0.01  -0.08     0.12  -0.03  -0.00    -0.02   0.01  -0.03
    21   6     0.04   0.07  -0.00    -0.02  -0.09  -0.01    -0.03  -0.03   0.00
    22   1    -0.04  -0.05  -0.09    -0.03   0.07   0.09     0.00   0.01   0.03
    23   6    -0.01   0.02   0.02    -0.05   0.05   0.09     0.02  -0.02  -0.04
    24   6     0.02   0.01   0.01     0.02   0.00  -0.04     0.00   0.02   0.03
    25   1     0.10  -0.04  -0.01     0.10  -0.14  -0.04    -0.10   0.09   0.04
    26   1    -0.01   0.03   0.01    -0.15   0.15   0.08     0.22  -0.10  -0.04
    27   6     0.05   0.00  -0.08     0.01  -0.05   0.00    -0.00   0.06  -0.05
    28   6    -0.01   0.01   0.02    -0.01  -0.00  -0.02     0.00  -0.02   0.08
    29   6    -0.00   0.01   0.05     0.06  -0.01   0.00    -0.02  -0.04   0.02
    30   1    -0.14   0.09   0.06     0.08  -0.07  -0.02    -0.06  -0.17  -0.04
    31   6    -0.03  -0.07   0.03     0.00  -0.05  -0.01    -0.02  -0.00   0.04
    32   1     0.16   0.09  -0.15     0.26  -0.06   0.14    -0.07   0.02  -0.04
    33   6    -0.00  -0.05  -0.01     0.05  -0.07  -0.05    -0.01   0.01   0.02
    34   6    -0.02  -0.03  -0.03    -0.02  -0.03  -0.05     0.01  -0.03  -0.03
    35   1    -0.10  -0.07   0.04     0.02  -0.02  -0.09    -0.04  -0.08   0.00
    36   6    -0.03  -0.03  -0.03     0.01   0.02   0.00     0.03   0.04   0.01
    37   1     0.29  -0.10  -0.10    -0.20   0.03   0.06     0.19   0.02  -0.02
    38   1    -0.15  -0.01   0.03     0.05   0.02  -0.00    -0.29   0.08   0.11
    39   6    -0.00  -0.00   0.00    -0.02   0.00   0.04     0.01  -0.03  -0.03
    40   1    -0.00   0.11  -0.01    -0.01  -0.09  -0.01    -0.00   0.18   0.00
    41   1    -0.00  -0.00   0.00    -0.05   0.17   0.04     0.05  -0.09  -0.03
    42   6     0.05   0.05   0.01    -0.04  -0.02   0.01    -0.07  -0.06  -0.06
    43   1    -0.17  -0.26  -0.13     0.11   0.19   0.08     0.24   0.33  -0.01
    44   6     0.00   0.07   0.02     0.03   0.02   0.03    -0.05   0.07   0.01
    45   1    -0.06  -0.22   0.06    -0.22  -0.05   0.06     0.07  -0.29   0.04
    46   6     0.02   0.00  -0.01     0.01   0.02  -0.00     0.05   0.01   0.03
    47   1    -0.02   0.02  -0.00     0.02  -0.06   0.04     0.09   0.01   0.01
    48   6    -0.02   0.02  -0.00    -0.04   0.01   0.01     0.02   0.00  -0.00
    49   1    -0.10   0.05   0.01    -0.18   0.05  -0.02     0.10  -0.02   0.01
    50   1     0.13  -0.06  -0.02     0.11  -0.01  -0.01    -0.05   0.01   0.00
    51   6    -0.02  -0.03  -0.02    -0.01  -0.02   0.01    -0.02  -0.02   0.02
    52   1    -0.03  -0.07  -0.02     0.05   0.04   0.00    -0.11  -0.19   0.03
    53   6     0.05  -0.01   0.02    -0.06   0.01  -0.03     0.03   0.02  -0.03
    54   1    -0.29  -0.09  -0.11     0.27   0.04   0.13    -0.05   0.25  -0.21
    55   6     0.04   0.06   0.04    -0.03  -0.05  -0.04    -0.02  -0.04  -0.03
    56   1    -0.02   0.12   0.22     0.01  -0.07  -0.15     0.01  -0.06  -0.12
    57   1    -0.10  -0.10   0.00     0.08   0.07  -0.02     0.05   0.05  -0.01
    58   1    -0.09  -0.10  -0.12     0.06   0.09   0.09     0.04   0.06   0.06
    59   6    -0.01  -0.01  -0.02    -0.01  -0.03  -0.04    -0.00  -0.00  -0.01
    60   1     0.03  -0.08   0.02     0.06  -0.17   0.05    -0.00  -0.01  -0.00
    61   1     0.01   0.08   0.03     0.04   0.12   0.06    -0.01   0.05   0.01
    62   1    -0.02   0.09   0.04    -0.03   0.12   0.08    -0.01   0.04   0.01
    63   6     0.03  -0.01  -0.02     0.01   0.00  -0.00     0.04   0.01  -0.01
    64   1     0.04  -0.11  -0.04     0.01  -0.04  -0.02     0.05  -0.13  -0.07
    65   1    -0.06   0.03   0.02    -0.04   0.01   0.01    -0.11   0.04   0.02
    66   1    -0.05  -0.03   0.03    -0.03   0.01   0.02    -0.10   0.02   0.07
    67   6     0.01  -0.02  -0.00    -0.01   0.01   0.01    -0.01   0.01   0.01
    68   1    -0.03   0.03   0.01     0.04  -0.03  -0.01     0.02  -0.04   0.01
    69   1    -0.01   0.04   0.02     0.01  -0.05  -0.01     0.01  -0.04  -0.01
    70   1     0.00  -0.07   0.04     0.01   0.08  -0.05    -0.01   0.04  -0.03
    71   6     0.02   0.03   0.01     0.02   0.04   0.01    -0.00  -0.01   0.00
    72   1    -0.07   0.02  -0.05    -0.12   0.02  -0.06     0.03  -0.00   0.00
    73   1    -0.01  -0.07  -0.00    -0.02  -0.09  -0.01     0.01   0.02   0.01
    74   1     0.09  -0.07   0.03     0.13  -0.10   0.06    -0.02   0.02  -0.02
                    124                    125                    126
                      A                      A                      A
 Frequencies --   1269.7992              1278.0788              1293.8274
 Red. masses --      1.4163                 1.9342                 1.9521
 Frc consts  --      1.3455                 1.8616                 1.9253
 IR Inten    --     11.1422                43.2219                91.2566
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   8    -0.00   0.00  -0.01     0.01   0.00  -0.01     0.00   0.00  -0.00
     2   1     0.00  -0.02   0.02     0.00   0.01  -0.02     0.01  -0.02   0.01
     3   8     0.01   0.01   0.00     0.00   0.00   0.00     0.00   0.00  -0.00
     4   1     0.32   0.00  -0.04     0.18   0.00  -0.02     0.02   0.00  -0.00
     5   8     0.02  -0.01  -0.02     0.00  -0.00  -0.01     0.01  -0.00  -0.01
     6   8    -0.01   0.01   0.03     0.03  -0.01  -0.05    -0.00  -0.00   0.01
     7   8    -0.00   0.00   0.00     0.01   0.01  -0.00     0.00  -0.00  -0.00
     8   1     0.00   0.01  -0.00    -0.05  -0.13  -0.03    -0.02  -0.06  -0.01
     9   8    -0.00  -0.00  -0.01    -0.00  -0.01  -0.01     0.00   0.00  -0.00
    10   8     0.01   0.00  -0.00    -0.01  -0.00   0.00    -0.02  -0.00  -0.01
    11   8     0.02   0.02   0.00    -0.03  -0.03  -0.01    -0.10  -0.07  -0.00
    12   8    -0.01  -0.00  -0.01    -0.01   0.00  -0.01    -0.00   0.00  -0.00
    13   7     0.01   0.02  -0.01     0.02  -0.00  -0.07    -0.01  -0.00   0.01
    14   6    -0.00   0.01   0.00     0.00  -0.01   0.01     0.01  -0.02  -0.01
    15   1    -0.01   0.01   0.02     0.06  -0.05  -0.05     0.05  -0.06  -0.04
    16   1     0.01  -0.02  -0.01    -0.08   0.06   0.05    -0.10   0.14   0.08
    17   6     0.02   0.02   0.07     0.01  -0.08  -0.13     0.01   0.02   0.03
    18   6    -0.01  -0.02   0.01    -0.01   0.00   0.03    -0.00   0.00  -0.01
    19   1    -0.04   0.03  -0.02     0.01  -0.02   0.08     0.00  -0.00   0.01
    20   1     0.04  -0.01   0.03     0.01  -0.01   0.08    -0.00   0.00  -0.02
    21   6    -0.02  -0.01   0.01     0.03   0.03  -0.01     0.17   0.02  -0.02
    22   1     0.00  -0.01   0.01     0.03   0.02  -0.01     0.02   0.26   0.16
    23   6    -0.02   0.02   0.04    -0.02   0.01   0.03    -0.01   0.00   0.01
    24   6    -0.01   0.02   0.06    -0.00   0.04  -0.00    -0.00  -0.01   0.01
    25   1     0.01   0.13   0.04    -0.17   0.07   0.03     0.02   0.00  -0.00
    26   1     0.19  -0.12  -0.05     0.28  -0.07   0.01    -0.03   0.00  -0.00
    27   6    -0.01  -0.02   0.01    -0.06   0.01   0.05     0.01  -0.01   0.01
    28   6     0.00  -0.01  -0.00     0.01   0.02  -0.03    -0.01   0.01  -0.01
    29   6    -0.02  -0.01  -0.03     0.05   0.02   0.05    -0.04   0.00  -0.03
    30   1     0.02  -0.02  -0.03    -0.14   0.14   0.07     0.05  -0.20  -0.10
    31   6    -0.01  -0.01  -0.03     0.00   0.04   0.02     0.00  -0.00  -0.01
    32   1     0.06  -0.01  -0.00     0.03  -0.20   0.47     0.01   0.02  -0.05
    33   6    -0.06  -0.00   0.03     0.01  -0.03   0.00    -0.00   0.01   0.01
    34   6     0.01   0.01   0.00     0.02  -0.00   0.01    -0.00   0.00   0.00
    35   1     0.01   0.04   0.01     0.17   0.07  -0.11     0.02   0.02  -0.01
    36   6    -0.01  -0.00   0.02     0.01  -0.01  -0.04    -0.00   0.03   0.01
    37   1    -0.07   0.04   0.02     0.02  -0.08  -0.03    -0.15   0.07   0.05
    38   1     0.13  -0.03  -0.05    -0.14   0.04   0.05     0.34   0.02  -0.04
    39   6     0.03  -0.02  -0.04     0.01  -0.04  -0.02     0.00   0.00  -0.00
    40   1     0.02   0.40  -0.05     0.01   0.19  -0.04     0.00  -0.01   0.00
    41   1     0.05  -0.26  -0.03     0.05   0.06  -0.04    -0.00  -0.02   0.00
    42   6     0.01   0.00  -0.01    -0.01   0.01   0.02    -0.09  -0.09   0.01
    43   1    -0.01  -0.02   0.05    -0.03  -0.03  -0.04     0.35   0.47   0.09
    44   6    -0.00  -0.03  -0.01    -0.04   0.02   0.04     0.01  -0.02  -0.01
    45   1     0.21  -0.05  -0.03     0.10   0.18   0.01    -0.01   0.01  -0.01
    46   6    -0.02  -0.01   0.00     0.01   0.02  -0.00     0.03   0.02   0.02
    47   1    -0.02   0.00  -0.00     0.01   0.00   0.01     0.08   0.06  -0.04
    48   6    -0.05   0.00  -0.03    -0.03   0.02  -0.01    -0.00  -0.00  -0.00
    49   1    -0.25   0.08  -0.02    -0.12   0.06   0.00    -0.04   0.01  -0.01
    50   1     0.46  -0.26  -0.07     0.20  -0.12  -0.03     0.05  -0.03  -0.01
    51   6    -0.01  -0.00  -0.04    -0.04  -0.02   0.08     0.00   0.01  -0.01
    52   1    -0.03  -0.18  -0.05    -0.08  -0.02   0.09    -0.01  -0.03  -0.01
    53   6    -0.00   0.01   0.00    -0.02  -0.02   0.00    -0.04   0.03  -0.01
    54   1     0.03   0.03   0.00    -0.02  -0.14   0.07     0.03  -0.02   0.05
    55   6    -0.01  -0.01  -0.01     0.02   0.02   0.01     0.06   0.06   0.02
    56   1     0.01  -0.04  -0.07    -0.01   0.04   0.08    -0.02   0.13   0.24
    57   1     0.03   0.04   0.01    -0.04  -0.04  -0.00    -0.14  -0.17  -0.03
    58   1     0.03   0.03   0.04    -0.04  -0.05  -0.05    -0.13  -0.14  -0.18
    59   6     0.00   0.00   0.00    -0.00   0.00   0.00    -0.00   0.00  -0.00
    60   1    -0.00   0.01  -0.00     0.00   0.01  -0.00     0.00  -0.00   0.00
    61   1     0.00  -0.01  -0.00     0.00  -0.02  -0.01     0.00  -0.00   0.00
    62   1     0.00  -0.01  -0.01     0.00  -0.03  -0.01    -0.00  -0.00  -0.00
    63   6    -0.01  -0.00   0.00     0.01   0.00  -0.00     0.02   0.00  -0.00
    64   1    -0.02   0.04   0.02     0.02  -0.04  -0.02     0.02  -0.03  -0.02
    65   1     0.03  -0.01  -0.01    -0.03   0.01   0.01    -0.05   0.01   0.00
    66   1     0.03  -0.00  -0.02    -0.03   0.00   0.02    -0.04   0.01   0.03
    67   6     0.02  -0.01  -0.03    -0.03   0.03   0.05     0.00  -0.00  -0.01
    68   1    -0.06   0.09   0.00     0.10  -0.14  -0.01    -0.01   0.01  -0.00
    69   1    -0.01   0.09   0.03     0.03  -0.16  -0.06    -0.00   0.01   0.00
    70   1    -0.01  -0.13   0.08    -0.01   0.19  -0.12     0.00  -0.02   0.01
    71   6     0.01   0.02   0.00    -0.00   0.00  -0.00    -0.00  -0.00   0.00
    72   1    -0.05   0.00  -0.01    -0.01  -0.00   0.00     0.01  -0.00   0.00
    73   1    -0.02  -0.03  -0.01    -0.00   0.01  -0.00     0.00  -0.00   0.00
    74   1     0.04  -0.03   0.02    -0.01   0.01   0.01    -0.00  -0.00  -0.00
                    127                    128                    129
                      A                      A                      A
 Frequencies --   1299.4067              1306.8963              1309.8384
 Red. masses --      1.6363                 1.4978                 1.5083
 Frc consts  --      1.6278                 1.5073                 1.5247
 IR Inten    --     17.9822                66.5757                57.5915
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   8    -0.00  -0.01   0.01    -0.01   0.00  -0.02    -0.00   0.00  -0.01
     2   1     0.00  -0.02   0.01     0.02  -0.13   0.13     0.02  -0.08   0.07
     3   8     0.00   0.01   0.00     0.00  -0.00  -0.00    -0.00  -0.01   0.00
     4   1     0.12   0.02  -0.01    -0.05  -0.00   0.01    -0.09   0.00   0.01
     5   8    -0.00   0.00   0.01    -0.01   0.00   0.01    -0.04   0.02   0.03
     6   8     0.00  -0.01  -0.01    -0.00   0.00   0.00    -0.00   0.00   0.01
     7   8    -0.01  -0.01   0.01    -0.01  -0.01  -0.01     0.01   0.00   0.00
     8   1     0.06   0.18   0.03     0.04   0.08   0.03    -0.03  -0.06  -0.03
     9   8    -0.01  -0.01  -0.03    -0.00  -0.00  -0.00    -0.00  -0.00  -0.01
    10   8    -0.02  -0.02  -0.00     0.00   0.00  -0.00    -0.00   0.00  -0.00
    11   8     0.01   0.00  -0.00    -0.02  -0.05  -0.02     0.01   0.02   0.01
    12   8    -0.01   0.01  -0.01     0.01  -0.00   0.01     0.01  -0.00   0.02
    13   7     0.00   0.01   0.03     0.03   0.05  -0.02     0.05   0.07  -0.03
    14   6    -0.02  -0.00   0.01    -0.03   0.02  -0.00     0.02  -0.00  -0.00
    15   1     0.29  -0.30  -0.16    -0.05   0.01   0.05    -0.01   0.00   0.04
    16   1    -0.08   0.05   0.04     0.17  -0.09  -0.08    -0.07   0.01   0.02
    17   6     0.02   0.03   0.01     0.01  -0.00   0.00     0.01  -0.01   0.01
    18   6    -0.00  -0.01  -0.01    -0.02  -0.03   0.01    -0.04  -0.04   0.02
    19   1    -0.03   0.02  -0.09    -0.09   0.06  -0.15    -0.17   0.11  -0.30
    20   1     0.04  -0.00   0.02     0.11  -0.05   0.22     0.22  -0.08   0.41
    21   6    -0.03   0.02   0.01     0.03   0.07   0.04    -0.01  -0.03  -0.02
    22   1     0.04  -0.06  -0.04     0.25  -0.04   0.01    -0.13   0.04   0.01
    23   6     0.01  -0.01  -0.01     0.01  -0.01  -0.02     0.03  -0.03  -0.06
    24   6     0.02  -0.03  -0.01    -0.00   0.00   0.00    -0.02   0.00   0.01
    25   1     0.01  -0.02  -0.01     0.03  -0.02  -0.00     0.05  -0.03  -0.00
    26   1    -0.17   0.05   0.00     0.00  -0.00  -0.00     0.03  -0.04  -0.02
    27   6     0.02   0.02  -0.04    -0.02  -0.00   0.00    -0.00  -0.02   0.00
    28   6    -0.03   0.00  -0.03     0.05   0.01   0.05    -0.02   0.00  -0.02
    29   6    -0.01   0.01  -0.01    -0.00   0.00  -0.02    -0.01  -0.00   0.01
    30   1    -0.10  -0.14  -0.08     0.08  -0.09  -0.05    -0.04   0.08   0.04
    31   6    -0.01  -0.03  -0.00    -0.01  -0.03   0.00    -0.02  -0.05  -0.00
    32   1    -0.02   0.01  -0.07    -0.15  -0.13   0.10    -0.22  -0.18   0.12
    33   6     0.10   0.01   0.05     0.00   0.01  -0.02    -0.02   0.02  -0.03
    34   6     0.01   0.01   0.06     0.01   0.00   0.00    -0.01   0.01   0.02
    35   1     0.12   0.17   0.03     0.01   0.03   0.01     0.12   0.08  -0.08
    36   6     0.01  -0.00   0.01     0.06  -0.02  -0.00    -0.04   0.01  -0.00
    37   1    -0.00   0.02   0.01    -0.29   0.02   0.08     0.19  -0.01  -0.06
    38   1    -0.05  -0.02  -0.00    -0.26  -0.02   0.02     0.16   0.02  -0.00
    39   6    -0.02   0.02   0.00     0.00   0.00   0.01     0.01   0.01   0.01
    40   1    -0.02  -0.28   0.06     0.00  -0.00  -0.01     0.01  -0.02  -0.02
    41   1     0.03   0.15  -0.02    -0.01  -0.04   0.01    -0.02  -0.13   0.02
    42   6     0.01  -0.01  -0.03    -0.00   0.02  -0.03    -0.00  -0.02   0.01
    43   1    -0.05  -0.07   0.07    -0.13  -0.11   0.09     0.10   0.09  -0.06
    44   6    -0.09  -0.08  -0.01    -0.02   0.00   0.00    -0.00  -0.01   0.01
    45   1     0.28   0.39  -0.10     0.06  -0.02  -0.00     0.18   0.02  -0.01
    46   6     0.02   0.05   0.02     0.00  -0.02   0.00    -0.00   0.00  -0.00
    47   1     0.04  -0.00   0.04    -0.01   0.07  -0.04     0.04  -0.03  -0.01
    48   6    -0.02  -0.02  -0.02     0.01  -0.00   0.01     0.01   0.00   0.01
    49   1    -0.25   0.08   0.01     0.06  -0.03  -0.01     0.15  -0.07  -0.01
    50   1     0.12  -0.07  -0.03    -0.08   0.05   0.01    -0.16   0.08   0.03
    51   6    -0.00   0.01  -0.00    -0.00  -0.00  -0.01     0.00   0.01  -0.01
    52   1    -0.10   0.06   0.02     0.03  -0.01  -0.01     0.05  -0.01  -0.02
    53   6     0.04  -0.02   0.02    -0.07  -0.04  -0.03     0.03   0.03   0.01
    54   1    -0.09   0.12  -0.14     0.45   0.41  -0.04    -0.24  -0.25   0.04
    55   6    -0.01  -0.00   0.00     0.00   0.02   0.02     0.00  -0.01  -0.01
    56   1     0.01  -0.02  -0.03    -0.01   0.03   0.03     0.00  -0.01  -0.01
    57   1     0.01   0.02   0.00    -0.03  -0.02   0.01     0.01   0.00  -0.01
    58   1     0.01   0.01   0.02    -0.03  -0.04  -0.04     0.01   0.02   0.01
    59   6     0.01   0.01   0.02     0.00   0.00   0.00     0.00   0.00   0.00
    60   1    -0.01   0.07  -0.02    -0.01   0.01  -0.00    -0.00  -0.00   0.00
    61   1    -0.01  -0.06  -0.02    -0.01  -0.00  -0.01     0.00  -0.02  -0.00
    62   1     0.02  -0.06  -0.04     0.00  -0.01  -0.00     0.00  -0.02  -0.00
    63   6     0.02   0.01  -0.00    -0.00  -0.00   0.00     0.00   0.00  -0.00
    64   1     0.03  -0.07  -0.04    -0.01   0.02   0.00     0.00  -0.01  -0.00
    65   1    -0.07   0.02   0.01     0.01  -0.01  -0.00    -0.00  -0.00  -0.00
    66   1    -0.05   0.01   0.04     0.01   0.01  -0.01    -0.00  -0.01   0.00
    67   6    -0.00   0.00   0.00     0.00  -0.00  -0.00     0.00  -0.00  -0.00
    68   1     0.01  -0.01  -0.00    -0.00   0.01   0.00    -0.01   0.01  -0.00
    69   1     0.00  -0.01  -0.01    -0.00   0.01   0.01    -0.00   0.01   0.00
    70   1     0.01   0.03  -0.01     0.00  -0.00  -0.00    -0.00  -0.01   0.01
    71   6     0.01   0.01   0.00     0.02   0.04   0.00     0.03   0.06   0.01
    72   1    -0.03   0.00  -0.01    -0.11   0.01  -0.04    -0.19   0.02  -0.06
    73   1    -0.01  -0.02  -0.01    -0.03  -0.06  -0.02    -0.06  -0.12  -0.03
    74   1     0.03  -0.02   0.01     0.08  -0.05   0.04     0.14  -0.10   0.06
                    130                    131                    132
                      A                      A                      A
 Frequencies --   1312.8626              1329.6847              1335.0487
 Red. masses --      1.7553                 1.8942                 1.5371
 Frc consts  --      1.7826                 1.9732                 1.6142
 IR Inten    --     24.0786                23.4446                 2.3648
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   8     0.01   0.01   0.01    -0.01  -0.00   0.00    -0.01  -0.00  -0.01
     2   1    -0.02   0.15  -0.15     0.01  -0.10   0.10     0.01  -0.07   0.08
     3   8     0.00  -0.01  -0.00     0.00  -0.00  -0.01     0.00  -0.00  -0.00
     4   1    -0.11  -0.01   0.01    -0.12  -0.01   0.01    -0.03  -0.01   0.00
     5   8     0.00  -0.00  -0.01    -0.01   0.01   0.01    -0.01   0.00   0.00
     6   8    -0.00  -0.00   0.01     0.00   0.00   0.00     0.01   0.01  -0.01
     7   8     0.00   0.01   0.01    -0.00  -0.01   0.00    -0.01  -0.00  -0.00
     8   1     0.03   0.06   0.02     0.02   0.07   0.01     0.03   0.06   0.02
     9   8     0.01   0.00   0.02    -0.01  -0.01  -0.02     0.00  -0.00  -0.00
    10   8    -0.03  -0.02  -0.00     0.00  -0.00  -0.00    -0.00  -0.01   0.00
    11   8     0.00  -0.01  -0.01    -0.00   0.01   0.01     0.01   0.00   0.00
    12   8     0.01  -0.00   0.01     0.01  -0.00   0.01     0.00  -0.00   0.00
    13   7     0.00  -0.00  -0.01    -0.04  -0.00   0.09    -0.01  -0.00   0.01
    14   6    -0.01  -0.01   0.03    -0.00  -0.00   0.00    -0.05   0.04   0.03
    15   1     0.44  -0.42  -0.26    -0.09   0.09   0.05     0.07  -0.06  -0.05
    16   1    -0.21   0.10   0.11     0.08  -0.07  -0.04     0.21  -0.21  -0.12
    17   6    -0.04  -0.01   0.02    -0.05   0.09  -0.06     0.02  -0.03  -0.05
    18   6    -0.01  -0.00   0.00     0.01   0.00  -0.03     0.01   0.00  -0.00
    19   1     0.00  -0.01   0.02    -0.01   0.03  -0.04     0.01  -0.00   0.04
    20   1     0.02  -0.00   0.03    -0.06   0.01  -0.13    -0.04   0.01  -0.07
    21   6    -0.03   0.04   0.01     0.02  -0.03  -0.02    -0.00  -0.02  -0.02
    22   1     0.14  -0.08  -0.05    -0.09   0.02   0.00    -0.11   0.16   0.10
    23   6    -0.01   0.01   0.02     0.01  -0.01  -0.01    -0.00   0.00   0.00
    24   6    -0.03   0.02   0.01    -0.01   0.02   0.01    -0.01   0.02   0.00
    25   1     0.04  -0.00  -0.00    -0.08   0.04   0.03     0.03  -0.02  -0.00
    26   1     0.12  -0.05  -0.01     0.23  -0.10  -0.02     0.08  -0.02   0.00
    27   6     0.00  -0.04   0.03     0.07  -0.01  -0.04     0.00   0.02  -0.01
    28   6    -0.06   0.02  -0.10     0.01   0.00   0.02     0.03  -0.01   0.01
    29   6    -0.00   0.03  -0.01     0.06  -0.03   0.02     0.01   0.10   0.02
    30   1    -0.07  -0.08  -0.06    -0.20   0.06   0.02     0.31  -0.42  -0.15
    31   6     0.01   0.01  -0.00     0.02  -0.01  -0.03    -0.00   0.01  -0.01
    32   1     0.05   0.02  -0.01     0.11  -0.04   0.07     0.06  -0.04   0.13
    33   6    -0.09   0.01  -0.07    -0.05   0.05  -0.05    -0.01   0.00  -0.03
    34   6    -0.04   0.01  -0.01    -0.00   0.03   0.02    -0.01  -0.00   0.01
    35   1     0.02  -0.05  -0.10    -0.16   0.16   0.25     0.02   0.01  -0.02
    36   6     0.04  -0.01   0.01     0.02   0.01  -0.02    -0.11  -0.03   0.04
    37   1    -0.10   0.01   0.03    -0.07  -0.04   0.01     0.25   0.05  -0.07
    38   1    -0.11  -0.03  -0.00    -0.13   0.04   0.05     0.46  -0.09  -0.11
    39   6     0.03  -0.01   0.01     0.02  -0.00  -0.00     0.01  -0.02   0.01
    40   1     0.03   0.19  -0.06     0.03   0.16  -0.07     0.01   0.07  -0.03
    41   1    -0.04  -0.19   0.03     0.00  -0.25   0.02    -0.00  -0.02   0.01
    42   6     0.00  -0.02  -0.03    -0.02   0.01   0.03     0.05   0.02  -0.02
    43   1    -0.09  -0.11   0.08     0.01   0.03  -0.03    -0.02  -0.04   0.11
    44   6     0.10  -0.00   0.01     0.03  -0.13   0.03    -0.00   0.01   0.02
    45   1    -0.17  -0.04   0.04    -0.03   0.61  -0.05     0.05   0.07   0.01
    46   6     0.03   0.07   0.03    -0.01   0.00  -0.02    -0.01   0.00  -0.01
    47   1     0.07  -0.03   0.06     0.03  -0.06  -0.01     0.09  -0.07  -0.04
    48   6     0.01   0.01   0.02     0.02  -0.01   0.02     0.00   0.01   0.01
    49   1     0.20  -0.09  -0.03     0.09  -0.06  -0.03     0.07  -0.03  -0.01
    50   1    -0.10   0.07   0.03    -0.11   0.08   0.02    -0.05   0.03   0.01
    51   6     0.01   0.00  -0.01    -0.01  -0.03   0.03    -0.02  -0.03   0.01
    52   1     0.10  -0.04  -0.03     0.04  -0.17   0.01    -0.00   0.09   0.02
    53   6     0.03  -0.05   0.03    -0.02   0.02  -0.01    -0.02  -0.05   0.01
    54   1    -0.02   0.09  -0.08     0.01   0.02   0.00    -0.02   0.22  -0.15
    55   6    -0.00   0.00   0.01     0.01  -0.00  -0.00    -0.00  -0.00  -0.00
    56   1     0.01  -0.01  -0.01    -0.00   0.01   0.01    -0.00   0.00   0.00
    57   1    -0.00   0.01   0.00    -0.00  -0.01  -0.00     0.01   0.01   0.01
    58   1     0.01  -0.01   0.00    -0.01   0.00  -0.01     0.00   0.02   0.01
    59   6    -0.00  -0.00  -0.01     0.00   0.01   0.01    -0.00   0.00  -0.00
    60   1     0.01  -0.04   0.01    -0.02   0.04  -0.01    -0.00   0.00  -0.00
    61   1     0.01   0.03   0.01    -0.02  -0.03  -0.02    -0.00   0.00  -0.00
    62   1    -0.01   0.03   0.02     0.01  -0.02  -0.02    -0.00   0.00  -0.00
    63   6     0.03   0.01  -0.00    -0.00   0.00   0.00     0.00   0.00   0.00
    64   1     0.03  -0.07  -0.04    -0.00   0.00   0.00     0.00  -0.01  -0.02
    65   1    -0.08   0.03   0.01     0.00  -0.00  -0.00    -0.02   0.00  -0.00
    66   1    -0.06   0.01   0.05     0.00   0.00  -0.00    -0.00  -0.00   0.01
    67   6     0.00  -0.00  -0.01    -0.00   0.01   0.00    -0.00  -0.00   0.01
    68   1    -0.02   0.02   0.00    -0.00  -0.01   0.00     0.02  -0.02  -0.00
    69   1    -0.00   0.02   0.01     0.01  -0.01   0.00     0.00  -0.03  -0.02
    70   1    -0.00  -0.03   0.02    -0.01  -0.00   0.00    -0.01   0.02  -0.02
    71   6    -0.00   0.00  -0.00     0.00  -0.01  -0.00    -0.00  -0.01  -0.00
    72   1    -0.00   0.00   0.01     0.03  -0.00   0.01     0.02  -0.00   0.00
    73   1     0.01  -0.01   0.00     0.00   0.01  -0.00     0.00   0.02   0.00
    74   1     0.01  -0.01   0.01    -0.00   0.00  -0.01    -0.02   0.01  -0.01
                    133                    134                    135
                      A                      A                      A
 Frequencies --   1344.6041              1352.1369              1359.1643
 Red. masses --      1.5128                 1.4767                 1.3821
 Frc consts  --      1.6115                 1.5907                 1.5043
 IR Inten    --     16.2883                39.3378                21.7707
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   8     0.00  -0.00   0.01    -0.01  -0.01  -0.01    -0.00   0.00  -0.00
     2   1     0.01   0.00  -0.02     0.02  -0.09   0.09    -0.00  -0.01   0.01
     3   8     0.00  -0.00  -0.00     0.00  -0.00  -0.01    -0.00   0.00   0.00
     4   1    -0.07  -0.01   0.01    -0.08  -0.02   0.01     0.06   0.01  -0.01
     5   8    -0.00   0.00  -0.00     0.01  -0.00  -0.01    -0.01   0.00   0.01
     6   8     0.00   0.00   0.00    -0.00  -0.00   0.02     0.00   0.00  -0.00
     7   8    -0.01  -0.01   0.00     0.01   0.01  -0.00     0.00   0.00   0.00
     8   1     0.06   0.16   0.03    -0.04  -0.09  -0.02     0.01   0.01   0.01
     9   8    -0.00  -0.00  -0.01     0.00  -0.00  -0.01     0.00   0.00   0.00
    10   8     0.01   0.02   0.01    -0.00  -0.01  -0.00    -0.03  -0.01  -0.01
    11   8     0.01  -0.01  -0.01    -0.00  -0.00   0.00     0.00  -0.01  -0.00
    12   8     0.01  -0.00   0.00     0.01  -0.00  -0.00    -0.00   0.00   0.00
    13   7    -0.01   0.00   0.02     0.01   0.01  -0.01    -0.01  -0.01   0.01
    14   6     0.05  -0.06  -0.07    -0.03   0.04   0.02    -0.02   0.03   0.02
    15   1    -0.11   0.04   0.07     0.08  -0.05  -0.05     0.10  -0.08  -0.06
    16   1    -0.29   0.39   0.18     0.15  -0.14  -0.08     0.10  -0.13  -0.07
    17   6     0.01   0.01  -0.02     0.01  -0.00   0.03    -0.01   0.01  -0.00
    18   6     0.01  -0.00  -0.00     0.00   0.00   0.02    -0.00   0.00  -0.01
    19   1     0.00   0.00   0.01     0.04  -0.04   0.14    -0.00   0.01  -0.02
    20   1    -0.02   0.02  -0.09    -0.07   0.05  -0.24    -0.00  -0.01   0.03
    21   6    -0.05   0.06   0.06     0.01   0.00   0.00    -0.05   0.05   0.02
    22   1     0.26  -0.18  -0.07     0.02   0.03   0.03     0.34  -0.15  -0.07
    23   6    -0.01   0.00   0.01    -0.03   0.01   0.04     0.02  -0.01  -0.02
    24   6    -0.02   0.02  -0.00    -0.06   0.03  -0.02     0.01  -0.01   0.00
    25   1     0.09  -0.06  -0.01     0.26  -0.16  -0.06    -0.10   0.05   0.02
    26   1     0.05   0.00   0.01     0.03   0.04   0.04     0.06  -0.06  -0.03
    27   6     0.01  -0.00  -0.02    -0.00   0.05  -0.02     0.01   0.00   0.00
    28   6    -0.02   0.03   0.00     0.00  -0.03   0.02     0.00  -0.02  -0.01
    29   6     0.00   0.01   0.00    -0.00  -0.05  -0.02     0.04  -0.05  -0.02
    30   1     0.14  -0.04  -0.00    -0.03   0.31   0.12     0.02   0.40   0.15
    31   6    -0.01  -0.00  -0.00    -0.01  -0.01  -0.01     0.00   0.01  -0.01
    32   1     0.12   0.01   0.04     0.16   0.03   0.01    -0.02  -0.02   0.02
    33   6     0.00   0.01  -0.05     0.02   0.01  -0.08     0.00  -0.01   0.04
    34   6    -0.00  -0.00   0.01    -0.03  -0.02   0.04    -0.00   0.00  -0.01
    35   1     0.04   0.07   0.01     0.29   0.12  -0.22    -0.02  -0.06  -0.02
    36   6    -0.06   0.00   0.02     0.01   0.02  -0.01    -0.07   0.02  -0.01
    37   1     0.19   0.02  -0.05     0.04  -0.01  -0.01     0.21   0.01  -0.07
    38   1     0.21  -0.02  -0.04    -0.06   0.03   0.02     0.28   0.06   0.02
    39   6     0.01  -0.02   0.02     0.02  -0.05   0.04    -0.00   0.05  -0.02
    40   1     0.02   0.05  -0.05     0.04   0.01  -0.10    -0.01  -0.13   0.05
    41   1    -0.01   0.02   0.01    -0.04   0.17   0.03     0.02  -0.10  -0.01
    42   6     0.03  -0.01  -0.03    -0.01  -0.01  -0.02     0.01  -0.05   0.04
    43   1     0.07   0.02  -0.10     0.02   0.04   0.07     0.16   0.08  -0.22
    44   6    -0.02  -0.01   0.02    -0.04   0.00   0.02     0.01  -0.00  -0.01
    45   1     0.17   0.07  -0.01     0.39  -0.05  -0.02    -0.17  -0.01   0.01
    46   6     0.02  -0.07   0.05    -0.01   0.01  -0.00    -0.00   0.02   0.01
    47   1    -0.28   0.40  -0.03     0.14  -0.09  -0.03     0.37   0.03  -0.24
    48   6     0.00   0.00   0.02    -0.00   0.01   0.02    -0.00  -0.00  -0.01
    49   1     0.05  -0.03  -0.02     0.08  -0.06  -0.04    -0.03   0.02   0.01
    50   1    -0.06   0.06   0.02    -0.04   0.06   0.02     0.03  -0.04  -0.01
    51   6    -0.01  -0.01   0.00    -0.00   0.03  -0.02    -0.01  -0.00   0.01
    52   1     0.05  -0.03  -0.01     0.20  -0.23  -0.09     0.03   0.01   0.00
    53   6    -0.01  -0.00  -0.03    -0.00   0.02   0.01    -0.03  -0.01   0.00
    54   1     0.19  -0.06   0.10     0.02  -0.03   0.05     0.26   0.09   0.09
    55   6    -0.01  -0.00   0.01     0.00   0.00   0.00    -0.00   0.00   0.00
    56   1    -0.00  -0.02  -0.03    -0.00   0.00   0.01    -0.01   0.01   0.00
    57   1     0.02   0.03   0.01    -0.00  -0.00  -0.00     0.01   0.02   0.02
    58   1     0.02   0.01   0.02    -0.00  -0.01  -0.01     0.01  -0.00   0.00
    59   6     0.00   0.00   0.00    -0.00   0.00   0.00    -0.00  -0.00  -0.00
    60   1    -0.01   0.03  -0.01     0.01   0.00  -0.00     0.00  -0.01   0.00
    61   1    -0.01   0.00  -0.01     0.01  -0.01   0.00     0.00   0.01   0.00
    62   1     0.00   0.00  -0.01     0.00  -0.02  -0.01    -0.00   0.01   0.01
    63   6    -0.01  -0.01  -0.00     0.00   0.00   0.00     0.01   0.01   0.00
    64   1    -0.01   0.03   0.03     0.00  -0.01  -0.02     0.02  -0.06  -0.03
    65   1     0.04  -0.01   0.00    -0.02  -0.00  -0.01    -0.04  -0.01  -0.03
    66   1     0.02  -0.00  -0.02    -0.01  -0.00   0.01    -0.03  -0.03   0.03
    67   6    -0.00  -0.00   0.00     0.00  -0.00  -0.02    -0.00   0.00   0.00
    68   1     0.00  -0.01  -0.00    -0.02   0.01   0.00     0.00  -0.00   0.00
    69   1     0.00  -0.01   0.00     0.00   0.02   0.04     0.00  -0.01  -0.01
    70   1    -0.00  -0.00   0.00     0.01  -0.05   0.04    -0.01  -0.01   0.00
    71   6     0.00  -0.01  -0.00    -0.00  -0.02  -0.00     0.00   0.00   0.00
    72   1     0.01  -0.00   0.00     0.03  -0.01   0.00     0.00   0.00  -0.00
    73   1    -0.00   0.01  -0.00    -0.01   0.05  -0.00    -0.00  -0.00   0.00
    74   1    -0.01   0.01  -0.00    -0.06   0.05  -0.02     0.01  -0.01  -0.00
                    136                    137                    138
                      A                      A                      A
 Frequencies --   1364.8773              1368.4841              1371.8685
 Red. masses --      1.5088                 1.5095                 1.3961
 Frc consts  --      1.6560                 1.6656                 1.5480
 IR Inten    --     38.4345                14.4639                21.1904
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   8     0.01   0.00   0.02     0.00   0.00   0.00     0.02   0.01   0.02
     2   1    -0.05   0.20  -0.19    -0.01   0.03  -0.03    -0.07   0.29  -0.27
     3   8     0.01   0.00  -0.01     0.01   0.00  -0.00    -0.00   0.00  -0.01
     4   1    -0.15  -0.03   0.02    -0.06  -0.01   0.01    -0.05  -0.00   0.00
     5   8     0.01  -0.00  -0.01    -0.01   0.00   0.00    -0.00   0.00  -0.00
     6   8     0.00  -0.00  -0.01    -0.00  -0.00  -0.02     0.00   0.00   0.02
     7   8    -0.00   0.00  -0.00     0.01   0.01  -0.00     0.01   0.01  -0.00
     8   1     0.01   0.01   0.01    -0.05  -0.15  -0.03    -0.04  -0.13  -0.02
     9   8    -0.01   0.00  -0.01    -0.00   0.00  -0.00    -0.01   0.01  -0.00
    10   8    -0.02  -0.01  -0.00     0.01   0.00  -0.00     0.00   0.00  -0.00
    11   8     0.00   0.00   0.00    -0.01  -0.01  -0.01    -0.00  -0.00  -0.00
    12   8     0.01  -0.00   0.00     0.00   0.00   0.00    -0.00   0.00  -0.00
    13   7     0.00  -0.01  -0.01    -0.00  -0.01   0.01    -0.01  -0.02   0.01
    14   6     0.01  -0.02   0.01    -0.03   0.05  -0.00    -0.01   0.03   0.00
    15   1    -0.08   0.10   0.03     0.16  -0.19  -0.06     0.09  -0.10  -0.02
    16   1     0.03  -0.08  -0.02     0.02  -0.02  -0.04    -0.01  -0.03  -0.02
    17   6     0.02   0.00   0.01     0.00   0.02   0.01     0.01  -0.00  -0.02
    18   6    -0.00   0.00  -0.00     0.00  -0.00   0.00    -0.00   0.00  -0.02
    19   1    -0.01  -0.00  -0.06    -0.01   0.01  -0.04    -0.02   0.01  -0.09
    20   1     0.05  -0.02   0.12    -0.00  -0.00   0.01     0.05  -0.04   0.21
    21   6    -0.03   0.02  -0.03     0.03  -0.01   0.04     0.02  -0.02   0.01
    22   1     0.13  -0.13  -0.12    -0.06   0.12   0.13    -0.06   0.11   0.10
    23   6    -0.02   0.00   0.03     0.01  -0.01  -0.01    -0.00   0.00  -0.00
    24   6     0.03   0.02   0.00     0.10  -0.02   0.01    -0.07   0.02  -0.01
    25   1     0.08  -0.02  -0.00    -0.16   0.12   0.05     0.15  -0.11  -0.04
    26   1    -0.23   0.17   0.08    -0.32   0.17   0.04     0.21  -0.09  -0.01
    27   6    -0.03  -0.04   0.01     0.01  -0.01   0.00    -0.03  -0.05   0.02
    28   6     0.01   0.01   0.00    -0.02  -0.04  -0.00    -0.00  -0.02  -0.01
    29   6     0.00   0.01  -0.01     0.02  -0.04  -0.01     0.02  -0.01   0.00
    30   1    -0.06  -0.04  -0.04    -0.01   0.24   0.10    -0.03   0.07   0.03
    31   6    -0.00  -0.00   0.02    -0.00  -0.00  -0.01     0.00   0.01   0.01
    32   1     0.03   0.07  -0.09     0.03   0.01  -0.01     0.06   0.05  -0.02
    33   6    -0.01   0.03  -0.05    -0.02   0.03  -0.02     0.02  -0.01   0.02
    34   6     0.04   0.00  -0.03    -0.00   0.00  -0.00     0.07   0.01  -0.05
    35   1    -0.21   0.05   0.25    -0.03   0.01   0.03    -0.35  -0.02   0.37
    36   6     0.00   0.00  -0.01    -0.02   0.00   0.01    -0.02  -0.00   0.01
    37   1    -0.14  -0.00   0.02     0.25   0.01  -0.06     0.16   0.00  -0.04
    38   1     0.13   0.02  -0.00    -0.09   0.01   0.02    -0.02  -0.00   0.00
    39   6    -0.00  -0.10   0.03    -0.03  -0.05   0.00     0.02   0.01   0.00
    40   1    -0.01   0.37  -0.05    -0.05   0.37   0.03     0.04  -0.20  -0.04
    41   1    -0.01   0.23   0.00     0.01  -0.02   0.00     0.00   0.14  -0.01
    42   6    -0.01  -0.03   0.09     0.01   0.02  -0.10     0.01   0.02  -0.06
    43   1     0.09   0.01  -0.29    -0.06   0.02   0.32    -0.04   0.01   0.20
    44   6    -0.04  -0.00   0.02     0.00  -0.01   0.00    -0.05   0.01   0.00
    45   1     0.24  -0.01  -0.01     0.04  -0.00  -0.00     0.06  -0.01  -0.01
    46   6    -0.01   0.04  -0.03     0.00  -0.04   0.04    -0.00  -0.02   0.02
    47   1     0.21  -0.13  -0.07    -0.04   0.12  -0.02    -0.02   0.05  -0.01
    48   6     0.02  -0.01   0.02     0.01  -0.01   0.01     0.02  -0.01  -0.00
    49   1    -0.08   0.02   0.00    -0.04   0.00  -0.00    -0.11   0.06   0.04
    50   1    -0.05   0.11   0.01    -0.05   0.05   0.01     0.01   0.04  -0.00
    51   6    -0.00  -0.01  -0.01     0.00  -0.02  -0.00    -0.01   0.02   0.01
    52   1    -0.18   0.10   0.03    -0.32   0.24   0.08     0.23  -0.26  -0.06
    53   6     0.01  -0.02   0.01    -0.03   0.03  -0.01    -0.02   0.00  -0.00
    54   1    -0.04   0.08  -0.08     0.13  -0.09   0.14     0.07   0.01   0.04
    55   6     0.00  -0.00  -0.00    -0.00   0.00   0.01    -0.00   0.00   0.00
    56   1    -0.00   0.01   0.01     0.00  -0.01  -0.01     0.00  -0.01  -0.00
    57   1     0.00   0.00   0.01    -0.00   0.00  -0.01    -0.00  -0.00  -0.01
    58   1     0.00  -0.00  -0.00     0.01  -0.01   0.00     0.00  -0.01  -0.00
    59   6     0.00  -0.00   0.00    -0.00   0.00  -0.00     0.00  -0.00   0.00
    60   1    -0.02   0.02  -0.00     0.01  -0.01   0.00    -0.02   0.01  -0.00
    61   1    -0.02  -0.00  -0.01     0.01  -0.00   0.00    -0.02  -0.00  -0.01
    62   1     0.00   0.01  -0.00    -0.00  -0.01   0.00     0.00   0.01   0.00
    63   6     0.01   0.01  -0.00    -0.00  -0.00   0.00    -0.00  -0.00   0.00
    64   1     0.02  -0.05  -0.01    -0.01   0.03  -0.01    -0.01   0.01  -0.01
    65   1    -0.02  -0.01  -0.02     0.00   0.00   0.01     0.00   0.00   0.01
    66   1    -0.02  -0.03   0.02     0.01   0.02  -0.01     0.01   0.01  -0.01
    67   6    -0.00  -0.00   0.01    -0.00  -0.00   0.01     0.00   0.00  -0.01
    68   1     0.02   0.01  -0.01     0.03   0.02  -0.01    -0.02  -0.02   0.01
    69   1    -0.01   0.01  -0.02    -0.02   0.01  -0.03     0.02  -0.01   0.03
    70   1     0.02   0.04  -0.02     0.01   0.07  -0.05    -0.01  -0.05   0.04
    71   6    -0.00   0.01  -0.00     0.00   0.00  -0.00    -0.01   0.02  -0.00
    72   1    -0.01   0.01   0.01    -0.01  -0.00  -0.00     0.01   0.01   0.03
    73   1     0.03  -0.03   0.01    -0.01  -0.00  -0.00     0.04  -0.06   0.02
    74   1     0.03  -0.03   0.02     0.00  -0.00  -0.00     0.05  -0.06   0.03
                    139                    140                    141
                      A                      A                      A
 Frequencies --   1388.9939              1398.1426              1399.9623
 Red. masses --      1.6221                 1.5161                 1.3061
 Frc consts  --      1.8438                 1.7461                 1.5082
 IR Inten    --     26.2319                36.4839                43.1206
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   8     0.00   0.00   0.01    -0.02  -0.00  -0.02    -0.00  -0.00  -0.00
     2   1    -0.03   0.10  -0.08     0.04  -0.20   0.19     0.02  -0.08   0.07
     3   8     0.00  -0.00  -0.00    -0.00   0.00   0.01    -0.00   0.00   0.00
     4   1    -0.02  -0.00   0.00     0.10   0.01  -0.01     0.03   0.00  -0.00
     5   8     0.00  -0.00  -0.00     0.01  -0.01   0.00    -0.00   0.00   0.01
     6   8     0.01   0.01  -0.01     0.00  -0.00   0.01     0.00  -0.00   0.00
     7   8     0.02   0.02  -0.00     0.00  -0.00   0.00    -0.01  -0.01   0.01
     8   1    -0.10  -0.25  -0.06    -0.01   0.01  -0.01     0.06   0.17   0.04
     9   8    -0.00   0.00  -0.00     0.01  -0.00   0.01     0.00  -0.00   0.00
    10   8    -0.00  -0.01   0.00    -0.01  -0.00  -0.01     0.02   0.00   0.01
    11   8    -0.00  -0.01  -0.00     0.01   0.01  -0.01    -0.01  -0.02   0.01
    12   8     0.00  -0.00  -0.00    -0.01   0.00  -0.00    -0.00   0.00   0.00
    13   7    -0.02  -0.02   0.04    -0.03  -0.03   0.03    -0.01  -0.01   0.02
    14   6     0.02   0.01   0.00    -0.01   0.02  -0.00     0.02  -0.04   0.01
    15   1    -0.00   0.00   0.04     0.07  -0.08  -0.04    -0.09   0.11   0.03
    16   1     0.04  -0.12  -0.06     0.01   0.01  -0.01    -0.05   0.01   0.04
    17   6     0.05   0.04  -0.03     0.00  -0.01  -0.01     0.01   0.00   0.00
    18   6     0.00   0.00  -0.02    -0.00   0.01  -0.05    -0.01   0.01  -0.03
    19   1    -0.01   0.02  -0.08     0.04  -0.03   0.06     0.04  -0.04   0.07
    20   1     0.00  -0.01   0.03     0.05  -0.05   0.23     0.06  -0.02   0.14
    21   6    -0.03   0.03   0.04     0.01   0.01   0.02    -0.03  -0.00  -0.03
    22   1     0.27  -0.14  -0.05    -0.12  -0.13  -0.09     0.34   0.24   0.20
    23   6    -0.01   0.00   0.01     0.02  -0.02  -0.02     0.01  -0.01  -0.01
    24   6    -0.00   0.01  -0.00    -0.02   0.03  -0.02     0.01   0.01  -0.01
    25   1    -0.07   0.00   0.01     0.11  -0.07  -0.03    -0.01  -0.01  -0.00
    26   1     0.16  -0.07  -0.03    -0.03   0.09   0.07    -0.02   0.04   0.02
    27   6     0.01   0.00  -0.03     0.06   0.04   0.00     0.02   0.01  -0.00
    28   6    -0.04  -0.04   0.04    -0.02  -0.02  -0.00     0.01   0.03  -0.03
    29   6    -0.11  -0.00   0.00    -0.03   0.01   0.01    -0.00  -0.02  -0.02
    30   1     0.52  -0.12   0.06     0.12  -0.11  -0.02     0.11   0.26   0.12
    31   6    -0.00   0.01  -0.01     0.02   0.03  -0.03     0.01   0.01  -0.02
    32   1     0.03  -0.02   0.04    -0.30  -0.11   0.06    -0.07  -0.05   0.05
    33   6     0.00  -0.00  -0.01    -0.02   0.05   0.07    -0.01   0.02   0.02
    34   6     0.01  -0.01   0.00    -0.02   0.02   0.01    -0.01   0.00   0.00
    35   1     0.01   0.06   0.04    -0.03  -0.16  -0.08    -0.01  -0.05  -0.02
    36   6     0.04   0.01   0.02     0.01  -0.01   0.00    -0.01   0.02   0.01
    37   1    -0.14  -0.06   0.08    -0.06   0.02   0.01     0.16  -0.04  -0.03
    38   1    -0.07  -0.07  -0.10    -0.02  -0.00   0.02     0.02  -0.02  -0.05
    39   6    -0.00   0.02  -0.00     0.02  -0.11   0.00     0.00  -0.04   0.00
    40   1     0.00  -0.04  -0.02     0.01   0.20  -0.02    -0.00   0.09  -0.01
    41   1     0.03  -0.10  -0.00    -0.02   0.46  -0.03     0.00   0.14  -0.01
    42   6     0.00  -0.03  -0.02     0.00   0.01   0.01    -0.00  -0.02  -0.04
    43   1    -0.03  -0.05   0.08    -0.01  -0.02  -0.03     0.00   0.01   0.10
    44   6    -0.01  -0.01   0.01     0.03  -0.02  -0.01     0.00  -0.01  -0.01
    45   1     0.05   0.04  -0.00    -0.21   0.07   0.00    -0.05   0.00  -0.00
    46   6    -0.02   0.05  -0.01     0.00  -0.02   0.03     0.00   0.05  -0.05
    47   1     0.08  -0.26   0.10     0.13   0.18  -0.17    -0.31  -0.35   0.39
    48   6    -0.00   0.00   0.01     0.00  -0.02  -0.03     0.00  -0.01  -0.01
    49   1     0.02  -0.02  -0.02    -0.04   0.05   0.06    -0.02   0.02   0.02
    50   1     0.01  -0.01   0.00     0.01  -0.01  -0.03    -0.01   0.00  -0.01
    51   6    -0.04  -0.06   0.02    -0.02   0.02   0.00    -0.02  -0.00   0.00
    52   1     0.14   0.27   0.02     0.16  -0.18  -0.06     0.10  -0.01  -0.02
    53   6     0.03   0.07  -0.05     0.01   0.03  -0.02     0.01  -0.03   0.04
    54   1    -0.02  -0.33   0.16    -0.01  -0.17   0.09     0.01   0.14  -0.06
    55   6    -0.00   0.00   0.00    -0.01  -0.00   0.00     0.01   0.00  -0.01
    56   1     0.01  -0.02  -0.01     0.01  -0.02  -0.03    -0.02   0.04   0.07
    57   1    -0.00  -0.00  -0.00     0.01   0.01  -0.03    -0.02  -0.01   0.08
    58   1     0.01  -0.01   0.00     0.02  -0.02  -0.01    -0.04   0.05   0.03
    59   6    -0.00  -0.00   0.00    -0.00   0.00  -0.00     0.00  -0.00  -0.00
    60   1     0.01   0.00  -0.00     0.02  -0.02   0.01    -0.00   0.01  -0.00
    61   1     0.01  -0.00   0.00     0.01   0.00   0.01    -0.01   0.01  -0.00
    62   1    -0.00  -0.01  -0.00    -0.00  -0.00   0.00     0.00   0.02  -0.00
    63   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.00  -0.01  -0.00
    64   1     0.01  -0.02  -0.02     0.00  -0.01  -0.01    -0.00   0.03   0.03
    65   1    -0.01  -0.00  -0.01    -0.01  -0.01  -0.02     0.02   0.03   0.04
    66   1     0.00  -0.01   0.00    -0.00  -0.01   0.00    -0.01   0.04  -0.00
    67   6    -0.00   0.00   0.01    -0.00   0.00  -0.01    -0.00   0.00  -0.00
    68   1     0.02   0.00  -0.00    -0.00  -0.02   0.00     0.00  -0.01  -0.00
    69   1    -0.00  -0.02  -0.03     0.01   0.00   0.02     0.00  -0.00   0.00
    70   1    -0.02   0.03  -0.03     0.02  -0.02   0.03     0.00  -0.00   0.01
    71   6     0.00   0.00   0.00    -0.03   0.01  -0.01    -0.02   0.01  -0.01
    72   1    -0.00   0.00  -0.01     0.08   0.02   0.06     0.07   0.02   0.07
    73   1    -0.01   0.00  -0.00     0.12  -0.04   0.05     0.11  -0.05   0.04
    74   1     0.01  -0.01   0.00     0.06  -0.09   0.06     0.05  -0.08   0.05
                    142                    143                    144
                      A                      A                      A
 Frequencies --   1400.6937              1404.8117              1411.1797
 Red. masses --      1.3139                 1.4481                 1.3746
 Frc consts  --      1.5188                 1.6837                 1.6129
 IR Inten    --     12.3151                 7.1080                67.8304
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   8     0.01  -0.01   0.01     0.01  -0.00   0.02    -0.01  -0.00  -0.02
     2   1    -0.03   0.11  -0.11    -0.04   0.17  -0.16     0.04  -0.15   0.14
     3   8    -0.00  -0.01   0.00    -0.01  -0.01   0.02     0.02   0.01  -0.03
     4   1     0.04   0.00  -0.00     0.21   0.02  -0.02    -0.30  -0.03   0.03
     5   8     0.01  -0.00  -0.01     0.02  -0.01  -0.01     0.01  -0.01  -0.01
     6   8    -0.00   0.00  -0.00     0.01  -0.00  -0.01     0.01   0.00  -0.01
     7   8     0.00   0.00  -0.00    -0.01  -0.00  -0.00    -0.00  -0.01   0.00
     8   1    -0.02  -0.06  -0.01     0.02   0.03   0.01     0.02   0.07   0.01
     9   8    -0.00  -0.00  -0.01     0.00  -0.00  -0.00     0.00  -0.00   0.01
    10   8    -0.00   0.00  -0.00    -0.00   0.00  -0.00    -0.00   0.00  -0.00
    11   8     0.00   0.00  -0.00    -0.00   0.00   0.00     0.00   0.01   0.00
    12   8    -0.00  -0.00  -0.00    -0.01   0.00  -0.01     0.01  -0.00   0.01
    13   7     0.01  -0.01   0.01    -0.01  -0.04  -0.02     0.02   0.02  -0.02
    14   6    -0.00   0.00  -0.01    -0.00   0.00  -0.01    -0.02   0.01   0.01
    15   1    -0.02   0.05  -0.02    -0.03  -0.00   0.05     0.06  -0.05  -0.06
    16   1     0.07   0.02  -0.01    -0.00   0.00  -0.01    -0.00   0.04   0.02
    17   6    -0.01   0.01  -0.01    -0.01   0.06   0.01     0.02   0.03   0.03
    18   6    -0.02   0.02  -0.07     0.00   0.01   0.02    -0.00  -0.01   0.01
    19   1     0.13  -0.15   0.27    -0.03   0.02  -0.29     0.04  -0.05   0.11
    20   1     0.18  -0.05   0.34     0.05  -0.01   0.13     0.03   0.02  -0.07
    21   6     0.01   0.00   0.01     0.01  -0.02  -0.02     0.01  -0.02  -0.02
    22   1    -0.06  -0.04  -0.03    -0.07   0.10   0.05    -0.13   0.05   0.01
    23   6    -0.01   0.01   0.02    -0.00  -0.00   0.02    -0.02   0.01   0.01
    24   6     0.01  -0.01   0.01    -0.02   0.04  -0.02    -0.01   0.02  -0.01
    25   1    -0.04   0.03   0.01    -0.00  -0.07  -0.01    -0.06  -0.02   0.01
    26   1    -0.03  -0.01  -0.01     0.16  -0.02   0.00     0.21  -0.09  -0.04
    27   6    -0.02   0.01  -0.04    -0.04   0.01  -0.02     0.02   0.01   0.03
    28   6     0.01  -0.01   0.03     0.02   0.01   0.01     0.00   0.01  -0.03
    29   6     0.01   0.00   0.01     0.02  -0.02  -0.01    -0.01  -0.02  -0.02
    30   1    -0.06  -0.05  -0.02    -0.04   0.09   0.03     0.05   0.13   0.06
    31   6    -0.01  -0.01   0.01    -0.00  -0.01   0.05    -0.01  -0.02   0.01
    32   1     0.10   0.07  -0.09    -0.01   0.19  -0.32    -0.09   0.02  -0.11
    33   6     0.02  -0.01  -0.03     0.01   0.03   0.02    -0.03  -0.02  -0.01
    34   6    -0.02  -0.02   0.02    -0.02  -0.01   0.02     0.01   0.02  -0.01
    35   1     0.17   0.13  -0.10     0.18   0.11  -0.13    -0.06  -0.13  -0.01
    36   6    -0.00  -0.00  -0.00    -0.00  -0.00  -0.00     0.01  -0.00  -0.01
    37   1     0.00   0.01  -0.01     0.04   0.03  -0.02    -0.05   0.03   0.00
    38   1     0.01   0.01   0.01    -0.02   0.03   0.04    -0.04   0.03   0.05
    39   6    -0.01   0.04   0.00     0.00  -0.05   0.00     0.01   0.02  -0.00
    40   1    -0.01  -0.06   0.01     0.01   0.07  -0.03     0.02  -0.03  -0.06
    41   1    -0.00  -0.18   0.02     0.01   0.19  -0.02     0.04  -0.07  -0.01
    42   6     0.00   0.00   0.00    -0.00   0.02   0.01    -0.01   0.02   0.02
    43   1     0.00   0.00  -0.01     0.00   0.02  -0.02     0.01   0.02  -0.08
    44   6     0.01  -0.00   0.01     0.03  -0.03  -0.01    -0.02   0.00   0.00
    45   1     0.04   0.02   0.00    -0.12   0.05   0.00     0.12  -0.03  -0.01
    46   6    -0.00  -0.01   0.00     0.01  -0.03   0.01     0.02  -0.03   0.01
    47   1     0.02   0.05  -0.04    -0.01   0.10  -0.06    -0.02   0.16  -0.08
    48   6    -0.02   0.02   0.01    -0.05   0.02  -0.02     0.05  -0.03   0.03
    49   1     0.17  -0.09  -0.06     0.31  -0.12  -0.03    -0.43   0.16   0.04
    50   1     0.02  -0.06   0.01     0.06  -0.14  -0.02     0.03   0.13   0.02
    51   6     0.02   0.00  -0.00    -0.04  -0.07   0.02    -0.04  -0.08   0.02
    52   1    -0.11  -0.02   0.02     0.27   0.38  -0.00     0.25   0.45   0.01
    53   6    -0.01   0.00  -0.01    -0.01  -0.02   0.02     0.00  -0.01   0.03
    54   1     0.01   0.03  -0.01    -0.00   0.14  -0.07    -0.06   0.06  -0.04
    55   6    -0.00  -0.00   0.00     0.00   0.00  -0.00     0.00  -0.00  -0.00
    56   1     0.00  -0.00  -0.01    -0.00   0.01   0.01    -0.00   0.00   0.00
    57   1     0.00   0.00  -0.01    -0.00  -0.00   0.01    -0.00  -0.00  -0.00
    58   1     0.01  -0.01  -0.00    -0.00   0.01   0.00    -0.00   0.00   0.00
    59   6    -0.00   0.00   0.00     0.00  -0.00   0.00    -0.00   0.00  -0.00
    60   1     0.00   0.02  -0.01    -0.01   0.02  -0.01     0.03  -0.03   0.01
    61   1    -0.00   0.01   0.00    -0.01   0.01  -0.00     0.02  -0.00   0.00
    62   1     0.00  -0.00  -0.01     0.00   0.01  -0.00    -0.00  -0.02  -0.00
    63   6    -0.00  -0.00   0.00    -0.00  -0.00  -0.00    -0.00  -0.00  -0.00
    64   1    -0.00  -0.00  -0.00    -0.00   0.00   0.00    -0.00   0.01   0.01
    65   1     0.00  -0.00  -0.01     0.01  -0.00  -0.00     0.00   0.00   0.00
    66   1     0.01  -0.01  -0.00     0.00   0.00  -0.00    -0.01   0.01   0.00
    67   6     0.00  -0.00   0.00    -0.00   0.00   0.01    -0.00   0.00   0.01
    68   1    -0.00   0.00   0.00     0.02   0.02  -0.01     0.01   0.02  -0.00
    69   1    -0.00   0.00  -0.00    -0.00  -0.01  -0.03    -0.00  -0.01  -0.04
    70   1    -0.00  -0.00  -0.00    -0.01   0.03  -0.03    -0.03   0.03  -0.04
    71   6    -0.08   0.04  -0.04     0.02   0.00   0.01    -0.03   0.01  -0.02
    72   1     0.25   0.04   0.27    -0.10   0.00  -0.09     0.09  -0.00   0.13
    73   1     0.39  -0.17   0.14    -0.09   0.03  -0.03     0.16  -0.06   0.05
    74   1     0.15  -0.27   0.22    -0.01   0.05  -0.03     0.03  -0.08   0.10
                    145                    146                    147
                      A                      A                      A
 Frequencies --   1420.8318              1425.9255              1428.7054
 Red. masses --      1.3898                 1.7318                 1.4215
 Frc consts  --      1.6531                 2.0747                 1.7096
 IR Inten    --    109.8860                65.9034               107.6951
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   8    -0.01   0.00  -0.01     0.01  -0.00   0.01    -0.00  -0.00   0.00
     2   1     0.03  -0.10   0.09    -0.02   0.08  -0.07     0.01  -0.04   0.04
     3   8    -0.02  -0.01   0.03    -0.00  -0.00   0.00     0.00  -0.00  -0.00
     4   1     0.27   0.03  -0.03    -0.00  -0.00  -0.00    -0.05  -0.00   0.00
     5   8    -0.01   0.01   0.01     0.01  -0.00   0.00     0.01  -0.00  -0.00
     6   8     0.00   0.00  -0.01     0.00   0.00   0.01    -0.00   0.00  -0.00
     7   8     0.00   0.00   0.00    -0.01  -0.01   0.01    -0.02  -0.02   0.01
     8   1     0.00   0.01  -0.00     0.06   0.15   0.03     0.10   0.31   0.05
     9   8    -0.00   0.00   0.00    -0.00  -0.00  -0.01     0.01  -0.01   0.01
    10   8     0.00  -0.00  -0.00    -0.00   0.01  -0.00    -0.01  -0.01  -0.01
    11   8     0.00   0.00   0.00    -0.00   0.01   0.01    -0.01  -0.01   0.00
    12   8    -0.01   0.00  -0.01    -0.00   0.00  -0.00     0.00  -0.00  -0.00
    13   7     0.02   0.06   0.01    -0.04  -0.05   0.06    -0.04  -0.07  -0.00
    14   6    -0.01   0.01   0.01    -0.03   0.02   0.01     0.04  -0.03  -0.02
    15   1     0.07  -0.04  -0.06     0.09  -0.07  -0.09    -0.16   0.03   0.24
    16   1    -0.01   0.01   0.01     0.04   0.05   0.01    -0.25  -0.03   0.02
    17   6     0.02   0.00   0.03     0.03  -0.03   0.01    -0.00  -0.01   0.00
    18   6     0.01  -0.02   0.02     0.01   0.01  -0.04     0.02   0.00   0.05
    19   1    -0.02   0.04   0.16    -0.06   0.11  -0.03    -0.05   0.05  -0.38
    20   1    -0.11   0.03  -0.28    -0.09  -0.08   0.19    -0.01   0.02  -0.04
    21   6     0.00  -0.00  -0.00     0.00  -0.03  -0.05     0.01  -0.02  -0.01
    22   1    -0.03  -0.00  -0.01    -0.10   0.13   0.06     0.04   0.15   0.11
    23   6     0.01  -0.01  -0.01    -0.01   0.01   0.02    -0.01   0.01   0.02
    24   6    -0.03   0.03   0.01     0.07  -0.04  -0.01    -0.01  -0.00   0.01
    25   1     0.11  -0.10  -0.01    -0.21   0.12   0.03     0.05  -0.00  -0.00
    26   1     0.05  -0.04  -0.04    -0.14   0.08   0.03     0.01  -0.02  -0.00
    27   6     0.02  -0.03   0.04     0.01   0.01  -0.02     0.00   0.03   0.00
    28   6    -0.01   0.00  -0.03     0.02   0.00  -0.04     0.04   0.02  -0.03
    29   6    -0.01  -0.01  -0.01    -0.05  -0.01  -0.03    -0.01  -0.00  -0.00
    30   1     0.02   0.07   0.03     0.33   0.20   0.13     0.03   0.03   0.02
    31   6    -0.01  -0.02  -0.04     0.03   0.06  -0.07     0.02   0.04  -0.02
    32   1    -0.02  -0.13   0.15     0.04  -0.12   0.26     0.07   0.02   0.05
    33   6     0.04   0.02   0.00     0.02  -0.01  -0.04     0.01  -0.01  -0.02
    34   6     0.03   0.01  -0.04     0.00  -0.02  -0.01    -0.01   0.02   0.00
    35   1    -0.30  -0.08   0.26    -0.02   0.13   0.09    -0.03  -0.20  -0.08
    36   6     0.01   0.00  -0.00     0.03  -0.00  -0.01     0.01  -0.01   0.00
    37   1    -0.05   0.00   0.01    -0.20  -0.00   0.05    -0.03   0.01   0.01
    38   1    -0.02   0.01   0.01    -0.05  -0.00   0.00    -0.07  -0.01   0.02
    39   6     0.00  -0.02   0.01    -0.03   0.03   0.01     0.00   0.01   0.00
    40   1     0.00  -0.05   0.01    -0.02   0.02  -0.02     0.00  -0.04  -0.00
    41   1    -0.01   0.06   0.00     0.05  -0.15   0.01    -0.00  -0.06   0.01
    42   6    -0.00   0.00   0.01    -0.01   0.03   0.05     0.03   0.02  -0.03
    43   1     0.01   0.01  -0.03     0.01   0.01  -0.18    -0.10  -0.08   0.20
    44   6    -0.04   0.00  -0.01    -0.03   0.03   0.01    -0.02   0.01  -0.00
    45   1     0.09  -0.06  -0.02     0.15  -0.09   0.00     0.09   0.00  -0.01
    46   6     0.01  -0.00   0.00     0.03  -0.06   0.01    -0.06   0.03   0.04
    47   1    -0.01   0.03  -0.01    -0.05   0.27  -0.13     0.41  -0.03  -0.21
    48   6    -0.05   0.03  -0.03    -0.02   0.02   0.01    -0.01   0.01   0.01
    49   1     0.51  -0.18  -0.04     0.15  -0.08  -0.05     0.03  -0.02  -0.02
    50   1     0.00  -0.12  -0.02     0.01  -0.04   0.01     0.03  -0.01   0.01
    51   6     0.02  -0.04  -0.01    -0.05   0.03   0.01     0.02   0.00  -0.00
    52   1    -0.13   0.25   0.05     0.23  -0.12  -0.06    -0.14  -0.01   0.03
    53   6     0.00  -0.00   0.01     0.02  -0.03   0.06     0.00   0.00   0.01
    54   1    -0.02  -0.02   0.01    -0.13   0.06  -0.07    -0.04  -0.09   0.05
    55   6     0.00  -0.00  -0.00     0.01  -0.00  -0.01     0.00   0.00  -0.00
    56   1     0.00  -0.00  -0.00    -0.00   0.00   0.04     0.01  -0.01   0.01
    57   1     0.00  -0.00  -0.00    -0.01  -0.01   0.02    -0.02  -0.02   0.02
    58   1     0.00  -0.00  -0.00    -0.00   0.02   0.01    -0.02   0.01   0.01
    59   6     0.01  -0.01  -0.00     0.01  -0.01   0.00    -0.00  -0.00  -0.00
    60   1    -0.08   0.00   0.01    -0.04   0.07  -0.04    -0.00  -0.00  -0.00
    61   1    -0.02  -0.02  -0.02    -0.03   0.05   0.00    -0.01   0.02   0.00
    62   1    -0.00   0.05   0.03     0.00   0.06   0.00     0.00   0.02   0.00
    63   6     0.00  -0.00  -0.00    -0.00  -0.00  -0.00     0.01   0.02   0.01
    64   1     0.00   0.01   0.01    -0.00   0.03   0.03     0.00  -0.09  -0.11
    65   1    -0.00   0.00   0.01     0.01   0.00   0.01    -0.02  -0.04  -0.07
    66   1    -0.01   0.01   0.00    -0.02   0.02   0.01     0.07  -0.07  -0.02
    67   6    -0.00  -0.01   0.01    -0.00   0.00  -0.01     0.00  -0.00   0.00
    68   1     0.01   0.06  -0.01     0.00  -0.06   0.00    -0.01   0.01   0.00
    69   1    -0.02   0.02  -0.04     0.01  -0.02   0.04    -0.00   0.00  -0.01
    70   1    -0.02   0.05  -0.07     0.02  -0.03   0.06    -0.01   0.01  -0.02
    71   6    -0.03   0.00  -0.03     0.01  -0.00   0.02    -0.01   0.02  -0.04
    72   1     0.09  -0.02   0.16    -0.01   0.02  -0.10     0.01  -0.02   0.13
    73   1     0.12  -0.07   0.02    -0.08   0.04  -0.02     0.15  -0.04   0.02
    74   1     0.02  -0.05   0.09     0.01  -0.00  -0.07     0.04  -0.05   0.18
                    148                    149                    150
                      A                      A                      A
 Frequencies --   1429.1179              1433.4360              1437.4289
 Red. masses --      1.4907                 1.4674                 1.3970
 Frc consts  --      1.7939                 1.7765                 1.7007
 IR Inten    --     18.2050                29.8844                51.5607
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   8     0.01   0.00   0.00    -0.01   0.00  -0.01     0.01  -0.00   0.01
     2   1    -0.01   0.06  -0.06     0.03  -0.08   0.06    -0.00   0.06  -0.07
     3   8    -0.00   0.00   0.01    -0.00  -0.00   0.00     0.00   0.01   0.00
     4   1     0.07   0.00  -0.01     0.04   0.00  -0.00     0.04   0.01  -0.00
     5   8    -0.02   0.01   0.01    -0.00  -0.00  -0.00    -0.01   0.01   0.01
     6   8     0.00  -0.00   0.01     0.00  -0.00   0.00    -0.00  -0.00  -0.01
     7   8     0.00   0.00  -0.00    -0.01  -0.01   0.00    -0.00  -0.00   0.00
     8   1    -0.02  -0.06  -0.01     0.03   0.09   0.02     0.01   0.01   0.02
     9   8    -0.01   0.01  -0.01    -0.00  -0.00  -0.00    -0.02   0.00  -0.02
    10   8    -0.00  -0.00  -0.00    -0.01  -0.01  -0.01    -0.01  -0.00  -0.00
    11   8     0.00  -0.00   0.00    -0.00  -0.00  -0.00    -0.00   0.00   0.00
    12   8     0.00   0.00   0.00    -0.00   0.00  -0.00    -0.00   0.00   0.00
    13   7     0.03   0.05  -0.02     0.04   0.05  -0.01     0.00   0.02   0.04
    14   6     0.01   0.00  -0.01     0.04  -0.05  -0.01     0.02  -0.02  -0.01
    15   1    -0.01  -0.02   0.06    -0.12   0.14   0.05    -0.05   0.07   0.02
    16   1    -0.05  -0.03  -0.01    -0.11   0.09   0.07    -0.06   0.07   0.05
    17   6     0.01  -0.00  -0.02     0.02   0.01   0.01    -0.01  -0.00   0.02
    18   6     0.03  -0.03   0.09    -0.04   0.01  -0.06     0.00  -0.00  -0.03
    19   1    -0.09   0.10  -0.16     0.16  -0.21   0.43    -0.02   0.05   0.15
    20   1    -0.14   0.06  -0.42     0.18   0.03   0.08    -0.08  -0.02  -0.02
    21   6    -0.01   0.00  -0.00     0.01   0.00   0.01     0.00  -0.01  -0.01
    22   1     0.03   0.01   0.01    -0.08   0.02   0.01    -0.03   0.07   0.05
    23   6     0.02  -0.01  -0.03    -0.00   0.00   0.01     0.02  -0.01  -0.03
    24   6     0.07  -0.03  -0.03     0.05  -0.02  -0.02    -0.05   0.03   0.01
    25   1    -0.23   0.10   0.02    -0.17   0.06   0.02     0.14  -0.08  -0.01
    26   1    -0.13   0.10   0.04    -0.05   0.05   0.01     0.09  -0.06  -0.03
    27   6    -0.03  -0.02   0.00     0.00  -0.01   0.02    -0.01  -0.01  -0.02
    28   6    -0.00   0.00   0.01     0.00   0.02  -0.02    -0.00   0.01  -0.00
    29   6    -0.00   0.01   0.01     0.00   0.00   0.00    -0.01  -0.01  -0.01
    30   1     0.01  -0.07  -0.03    -0.05  -0.02  -0.01     0.06   0.07   0.03
    31   6    -0.02  -0.03   0.03    -0.02  -0.04   0.02     0.01   0.00  -0.04
    32   1    -0.05   0.00  -0.04    -0.03   0.01  -0.07    -0.01  -0.11   0.15
    33   6    -0.01   0.01   0.02     0.01   0.00  -0.01    -0.03   0.00   0.03
    34   6     0.01  -0.03  -0.01     0.01   0.00  -0.02    -0.01  -0.08  -0.00
    35   1     0.08   0.27   0.07    -0.10   0.01   0.11     0.20   0.62   0.13
    36   6    -0.00  -0.00   0.00    -0.01  -0.01   0.00     0.01  -0.01  -0.00
    37   1     0.01   0.01  -0.00     0.06   0.03  -0.02    -0.04   0.02   0.01
    38   1     0.02  -0.00   0.00    -0.02   0.01   0.03    -0.04   0.01   0.02
    39   6    -0.02  -0.01  -0.00    -0.02   0.01   0.01     0.02  -0.02  -0.01
    40   1    -0.02   0.11   0.00    -0.01   0.04  -0.04     0.01  -0.01   0.06
    41   1     0.03   0.04  -0.01     0.06  -0.04  -0.00    -0.08   0.11  -0.01
    42   6     0.00   0.00  -0.00     0.02   0.00  -0.04     0.01   0.01  -0.01
    43   1    -0.01  -0.01   0.01    -0.08  -0.06   0.22    -0.04  -0.04   0.07
    44   6     0.02  -0.00   0.00    -0.02  -0.01   0.00     0.05   0.03  -0.00
    45   1    -0.12  -0.01   0.02     0.04   0.00  -0.00    -0.14  -0.16   0.04
    46   6    -0.01   0.00   0.00    -0.06   0.04   0.04    -0.03   0.01   0.02
    47   1     0.05  -0.02  -0.02     0.34  -0.09  -0.14     0.19   0.03  -0.12
    48   6     0.01  -0.01  -0.01    -0.01   0.01  -0.00     0.03  -0.02  -0.02
    49   1    -0.03   0.02   0.02     0.12  -0.06  -0.02    -0.21   0.12   0.08
    50   1    -0.05   0.01  -0.01     0.01  -0.03  -0.00    -0.09   0.08  -0.01
    51   6    -0.08   0.04   0.01    -0.06   0.00   0.01     0.04  -0.02  -0.01
    52   1     0.42  -0.19  -0.11     0.33   0.02  -0.06    -0.19   0.13   0.05
    53   6     0.00  -0.00  -0.01    -0.01  -0.01   0.00     0.00  -0.02   0.02
    54   1    -0.00   0.02  -0.02     0.02  -0.01   0.01    -0.02   0.08  -0.05
    55   6    -0.00   0.00  -0.00    -0.00   0.00   0.00     0.00   0.00  -0.00
    56   1     0.00  -0.00   0.00     0.01  -0.01  -0.03    -0.00   0.00   0.01
    57   1    -0.00   0.00  -0.00    -0.00  -0.00  -0.02    -0.00  -0.00   0.01
    58   1     0.00  -0.00  -0.00    -0.00  -0.02  -0.01    -0.00   0.01   0.01
    59   6     0.00  -0.01   0.01     0.00  -0.00   0.00     0.01  -0.02   0.02
    60   1    -0.02   0.04  -0.02    -0.05   0.01   0.00    -0.06   0.16  -0.09
    61   1    -0.02   0.01  -0.00    -0.02  -0.00  -0.01    -0.07   0.10   0.01
    62   1     0.00   0.01  -0.00     0.00   0.04   0.01     0.01   0.10  -0.02
    63   6     0.00   0.00   0.00     0.00   0.02   0.01     0.00   0.01   0.01
    64   1     0.00  -0.01  -0.01    -0.00  -0.08  -0.11    -0.00  -0.05  -0.06
    65   1    -0.00  -0.01  -0.01    -0.02  -0.04  -0.06    -0.00  -0.02  -0.04
    66   1     0.01  -0.01  -0.00     0.07  -0.07  -0.02     0.04  -0.04  -0.01
    67   6    -0.00   0.01  -0.02    -0.00   0.01  -0.01     0.00  -0.01   0.01
    68   1     0.01  -0.10   0.00     0.01  -0.06   0.00    -0.01   0.09  -0.00
    69   1     0.02  -0.03   0.06     0.02  -0.02   0.03    -0.02   0.03  -0.04
    70   1     0.04  -0.06   0.10     0.02  -0.03   0.05    -0.03   0.05  -0.08
    71   6    -0.03   0.02  -0.07     0.01  -0.02   0.05    -0.00  -0.00   0.01
    72   1     0.06  -0.06   0.29    -0.01   0.03  -0.18     0.03   0.01  -0.01
    73   1     0.22  -0.11   0.03    -0.16   0.06  -0.02    -0.03   0.00  -0.00
    74   1     0.03  -0.06   0.23    -0.05   0.06  -0.20     0.01  -0.01  -0.04
                    151                    152                    153
                      A                      A                      A
 Frequencies --   1444.6357              1450.1356              1455.9801
 Red. masses --      1.4070                 1.4180                 1.2244
 Frc consts  --      1.7301                 1.7569                 1.5293
 IR Inten    --     68.4615                70.2209               108.0949
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   8     0.00   0.00  -0.00    -0.02   0.00  -0.03     0.00   0.00  -0.00
     2   1    -0.00   0.02  -0.02     0.06  -0.23   0.22     0.00   0.00  -0.00
     3   8     0.00  -0.00  -0.00     0.01  -0.01  -0.02    -0.01   0.01   0.03
     4   1    -0.02  -0.00   0.00    -0.17  -0.02   0.01     0.28   0.02  -0.02
     5   8     0.01  -0.01  -0.01     0.03  -0.02  -0.02    -0.03   0.02   0.02
     6   8    -0.00  -0.00   0.00    -0.00   0.00   0.00     0.00  -0.00   0.00
     7   8     0.00   0.00   0.00    -0.00  -0.00   0.00    -0.02  -0.01   0.01
     8   1    -0.01  -0.01  -0.01     0.02   0.08   0.01     0.07   0.20   0.04
     9   8    -0.00   0.00   0.00    -0.01  -0.00  -0.02     0.00  -0.00   0.00
    10   8    -0.00   0.00  -0.00     0.00  -0.00   0.00     0.00   0.00  -0.00
    11   8    -0.01  -0.02   0.01     0.00   0.00  -0.00    -0.00   0.00   0.00
    12   8     0.00  -0.00  -0.00    -0.00   0.00  -0.01     0.00  -0.00   0.00
    13   7     0.03   0.04  -0.02    -0.02  -0.04  -0.03     0.01  -0.01  -0.01
    14   6    -0.01   0.03  -0.00    -0.01   0.02   0.01    -0.03   0.03   0.01
    15   1     0.05  -0.09   0.02     0.05  -0.13   0.06     0.03  -0.10   0.05
    16   1    -0.02  -0.05  -0.04    -0.07  -0.12  -0.05    -0.00  -0.11  -0.05
    17   6    -0.01   0.02  -0.05    -0.02   0.00  -0.02     0.01  -0.00   0.00
    18   6    -0.01  -0.00  -0.00    -0.02   0.01   0.02    -0.05   0.02   0.01
    19   1     0.05  -0.07   0.16     0.08  -0.17  -0.17     0.20  -0.36  -0.10
    20   1     0.05   0.03  -0.06     0.22   0.07   0.01     0.41   0.16  -0.08
    21   6    -0.05  -0.05  -0.06    -0.00   0.01   0.02     0.00  -0.00  -0.00
    22   1     0.53   0.35   0.30     0.00  -0.07  -0.04    -0.00  -0.00  -0.00
    23   6    -0.01   0.00   0.01    -0.03   0.02   0.04     0.02  -0.01  -0.03
    24   6    -0.01   0.00   0.01     0.00  -0.01  -0.00     0.00   0.00   0.00
    25   1     0.05  -0.01  -0.00     0.01   0.04  -0.01    -0.01  -0.02   0.01
    26   1    -0.01  -0.00   0.00     0.00   0.01   0.03    -0.01  -0.01  -0.03
    27   6    -0.01  -0.01   0.00     0.05   0.04   0.07    -0.01   0.00   0.01
    28   6    -0.00  -0.03   0.00     0.00  -0.01  -0.03     0.04  -0.02  -0.03
    29   6    -0.02   0.00   0.01     0.01   0.00   0.01    -0.01   0.00   0.00
    30   1     0.08  -0.09  -0.01    -0.01  -0.02  -0.01     0.05  -0.01   0.01
    31   6    -0.01  -0.04   0.06     0.02   0.02   0.04    -0.03  -0.01  -0.00
    32   1    -0.15   0.03  -0.14    -0.27   0.05  -0.17     0.45   0.08   0.08
    33   6    -0.00   0.00  -0.00     0.01  -0.01  -0.02    -0.02   0.01   0.01
    34   6     0.01   0.01  -0.00     0.00  -0.06  -0.03    -0.00  -0.00  -0.00
    35   1    -0.01  -0.01   0.00    -0.06   0.43   0.30    -0.00   0.00  -0.00
    36   6     0.01  -0.02  -0.01    -0.01  -0.00   0.00     0.01   0.01   0.00
    37   1    -0.08   0.10  -0.01     0.08   0.03  -0.03    -0.09  -0.13   0.06
    38   1    -0.05   0.04   0.10     0.03   0.02   0.03    -0.03  -0.06  -0.12
    39   6     0.00  -0.00  -0.00    -0.01   0.01   0.00     0.00  -0.00  -0.00
    40   1     0.00  -0.01   0.02    -0.01  -0.04   0.01     0.00   0.02   0.01
    41   1    -0.02  -0.00   0.00    -0.01  -0.05   0.01    -0.01   0.01  -0.00
    42   6     0.02   0.05   0.03    -0.01  -0.01  -0.00    -0.01   0.00   0.02
    43   1    -0.05  -0.05  -0.09     0.02   0.02  -0.02     0.02   0.02  -0.06
    44   6     0.01  -0.02   0.01     0.01   0.02   0.01     0.00   0.00  -0.00
    45   1    -0.05   0.10   0.00    -0.03  -0.06   0.02    -0.01  -0.01  -0.00
    46   6     0.01  -0.05   0.02     0.02   0.01  -0.02     0.02  -0.02  -0.01
    47   1     0.06   0.22  -0.16    -0.11  -0.05   0.09    -0.06   0.06  -0.01
    48   6    -0.00   0.00   0.00    -0.02   0.02   0.03     0.03  -0.03  -0.04
    49   1     0.01  -0.01  -0.01     0.10  -0.07  -0.05    -0.08   0.08   0.08
    50   1     0.04  -0.02   0.00     0.19  -0.06   0.01    -0.27   0.10  -0.01
    51   6     0.02   0.01  -0.00     0.01   0.01   0.00    -0.00   0.00  -0.00
    52   1    -0.15  -0.14   0.02    -0.05  -0.05   0.01     0.01  -0.00  -0.01
    53   6     0.03   0.04  -0.01    -0.00   0.01  -0.01    -0.01   0.02  -0.00
    54   1    -0.12  -0.13   0.01     0.02  -0.11   0.07    -0.01  -0.13   0.08
    55   6     0.01  -0.01  -0.03    -0.00   0.00   0.01    -0.00   0.00   0.00
    56   1    -0.05   0.04   0.21     0.01  -0.00  -0.04     0.01  -0.02  -0.01
    57   1    -0.02  -0.01   0.20     0.00   0.00  -0.03    -0.01  -0.01  -0.03
    58   1    -0.03   0.20   0.13    -0.00  -0.03  -0.02     0.01  -0.02  -0.01
    59   6    -0.00   0.00  -0.00     0.02  -0.03   0.01     0.01  -0.01   0.00
    60   1     0.00  -0.02   0.01    -0.16   0.18  -0.09    -0.06   0.05  -0.02
    61   1     0.01  -0.02  -0.00    -0.07   0.09   0.00    -0.03   0.03  -0.00
    62   1    -0.00  -0.02   0.00     0.01   0.19   0.04     0.00   0.08   0.02
    63   6    -0.00   0.00   0.00     0.00  -0.01  -0.01     0.00  -0.01  -0.01
    64   1    -0.00  -0.00   0.00     0.00   0.05   0.05     0.00   0.04   0.05
    65   1     0.01  -0.01  -0.01    -0.01   0.02   0.04    -0.01   0.01   0.02
    66   1     0.00  -0.00  -0.00    -0.05   0.04   0.02    -0.04   0.03   0.02
    67   6     0.00  -0.00  -0.00    -0.00   0.00  -0.00     0.00   0.00  -0.00
    68   1    -0.01  -0.00   0.00     0.00  -0.02   0.00    -0.00   0.00  -0.00
    69   1     0.00   0.00   0.01     0.00  -0.01   0.01     0.00  -0.00  -0.00
    70   1     0.00  -0.00   0.00     0.00  -0.01   0.02    -0.00  -0.00  -0.00
    71   6     0.00  -0.01   0.01     0.00  -0.00  -0.00     0.01   0.00   0.00
    72   1     0.00   0.00  -0.03    -0.07  -0.01  -0.04    -0.06  -0.03   0.04
    73   1    -0.03   0.02  -0.00     0.05   0.05   0.02    -0.00  -0.06   0.00
    74   1    -0.02   0.02  -0.04    -0.03   0.05   0.07    -0.03   0.05  -0.02
                    154                    155                    156
                      A                      A                      A
 Frequencies --   1461.2637              1469.9560              1474.0806
 Red. masses --      1.4086                 1.3069                 1.3933
 Frc consts  --      1.7722                 1.6638                 1.7837
 IR Inten    --     32.8292                39.6280                26.0371
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   8     0.01  -0.00   0.01     0.01  -0.00   0.01     0.00  -0.00   0.00
     2   1    -0.02   0.11  -0.11    -0.03   0.13  -0.13    -0.00   0.01  -0.01
     3   8     0.00   0.00  -0.00     0.02  -0.01  -0.04    -0.02   0.01   0.03
     4   1    -0.03  -0.00   0.00    -0.41  -0.02   0.03     0.36   0.02  -0.03
     5   8     0.00  -0.00  -0.00    -0.02   0.01   0.01     0.04  -0.02  -0.03
     6   8     0.00   0.00  -0.00    -0.00  -0.00   0.00    -0.00   0.00   0.00
     7   8    -0.04  -0.02   0.01    -0.01  -0.00   0.00    -0.00  -0.00   0.00
     8   1     0.17   0.49   0.09     0.04   0.10   0.03     0.01   0.03   0.01
     9   8     0.01  -0.01   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   8     0.00  -0.00   0.00    -0.00   0.00   0.00    -0.00  -0.00   0.00
    11   8    -0.00  -0.00  -0.00     0.00   0.01  -0.00     0.00   0.01  -0.00
    12   8     0.00  -0.00   0.00     0.00   0.00   0.01    -0.00  -0.00  -0.01
    13   7     0.03   0.03  -0.01     0.02   0.04   0.02     0.01   0.02  -0.02
    14   6    -0.05   0.01   0.03    -0.01  -0.01   0.01    -0.00  -0.02   0.01
    15   1     0.01   0.01  -0.07    -0.01   0.07  -0.08     0.01   0.10  -0.13
    16   1     0.13  -0.04  -0.02     0.08   0.07   0.03     0.09   0.12   0.06
    17   6    -0.00   0.01  -0.00    -0.00   0.02  -0.04    -0.00   0.03  -0.07
    18   6     0.03  -0.01  -0.01    -0.02   0.00   0.01     0.00  -0.01   0.01
    19   1    -0.13   0.26   0.19     0.10  -0.18  -0.02    -0.02   0.03  -0.02
    20   1    -0.32  -0.13   0.08     0.19   0.11  -0.18    -0.02  -0.00  -0.03
    21   6     0.01   0.01   0.02     0.01   0.00   0.00     0.01   0.00   0.00
    22   1     0.01  -0.05  -0.02    -0.16  -0.02  -0.04    -0.18  -0.03  -0.04
    23   6    -0.00   0.00   0.00     0.02  -0.02  -0.04    -0.03   0.02   0.06
    24   6    -0.00   0.00  -0.00    -0.01   0.01   0.00    -0.01  -0.01   0.01
    25   1    -0.01  -0.01   0.00     0.05  -0.00  -0.01     0.06   0.05  -0.01
    26   1     0.01  -0.01  -0.01    -0.01   0.02   0.02     0.01  -0.00   0.03
    27   6    -0.05  -0.01  -0.00    -0.04  -0.03  -0.03    -0.01  -0.01   0.01
    28   6     0.10  -0.05  -0.05     0.03   0.00  -0.02     0.00   0.01  -0.02
    29   6     0.00   0.00   0.01    -0.03  -0.01  -0.01    -0.04  -0.02  -0.01
    30   1    -0.08  -0.08  -0.03     0.30   0.14   0.11     0.42   0.20   0.15
    31   6    -0.01  -0.02   0.02    -0.00  -0.02   0.01     0.00  -0.02   0.07
    32   1    -0.07   0.02  -0.09    -0.08  -0.04   0.02    -0.32   0.04  -0.21
    33   6    -0.00  -0.00  -0.00     0.01   0.01   0.03    -0.01  -0.00  -0.03
    34   6    -0.00   0.01   0.00     0.00   0.01   0.00     0.01   0.00  -0.00
    35   1     0.04  -0.04  -0.07     0.04  -0.05  -0.07    -0.02  -0.02   0.01
    36   6    -0.00   0.01   0.00     0.01   0.02   0.01     0.00   0.01   0.01
    37   1     0.04  -0.05   0.00    -0.01  -0.15   0.05     0.03  -0.04   0.01
    38   1    -0.01  -0.02  -0.05    -0.03  -0.07  -0.14    -0.00  -0.02  -0.03
    39   6     0.00  -0.00   0.00     0.01  -0.02  -0.01     0.00   0.02   0.00
    40   1     0.00   0.00  -0.01    -0.02   0.02   0.16     0.01  -0.02  -0.04
    41   1     0.01   0.00  -0.00    -0.15   0.09   0.01     0.03  -0.10   0.01
    42   6    -0.01  -0.01  -0.01    -0.00  -0.00   0.00    -0.00  -0.00  -0.01
    43   1     0.01   0.02   0.02     0.01   0.01   0.01     0.00   0.01   0.02
    44   6     0.00  -0.01   0.00     0.01  -0.02  -0.00    -0.00  -0.02   0.02
    45   1    -0.01   0.01   0.00    -0.12   0.08   0.00     0.01   0.11  -0.00
    46   6     0.01   0.01  -0.01    -0.00  -0.00   0.00    -0.00   0.01   0.00
    47   1    -0.05  -0.07   0.06     0.01   0.02  -0.02     0.02  -0.01   0.00
    48   6    -0.00  -0.00   0.00    -0.04   0.03   0.04     0.04  -0.02  -0.04
    49   1    -0.04   0.01   0.01     0.07  -0.06  -0.04    -0.08   0.05   0.01
    50   1     0.02   0.02  -0.00     0.43  -0.09   0.00    -0.37   0.05   0.00
    51   6    -0.00  -0.01   0.00     0.01   0.01  -0.00     0.02   0.01  -0.00
    52   1     0.02   0.02  -0.00    -0.12  -0.12   0.01    -0.22  -0.18   0.03
    53   6    -0.02   0.05  -0.03    -0.01  -0.02   0.03    -0.00  -0.03   0.04
    54   1     0.03  -0.34   0.23     0.01   0.04   0.00    -0.01   0.07  -0.02
    55   6    -0.00   0.01   0.01    -0.00   0.01   0.01    -0.00   0.01   0.02
    56   1     0.03  -0.05  -0.02     0.03  -0.03  -0.06     0.02   0.01  -0.12
    57   1    -0.02  -0.03  -0.07    -0.01  -0.01  -0.09     0.01   0.00  -0.07
    58   1     0.04  -0.04  -0.02     0.03  -0.08  -0.05    -0.03  -0.10  -0.07
    59   6     0.01  -0.03  -0.00    -0.00   0.00  -0.00     0.00   0.01  -0.00
    60   1    -0.14   0.15  -0.09     0.03  -0.02   0.01    -0.04  -0.05   0.05
    61   1    -0.05   0.12   0.02     0.00  -0.01  -0.00    -0.00  -0.07  -0.04
    62   1    -0.00   0.20   0.07     0.00  -0.03  -0.01    -0.00   0.00   0.01
    63   6     0.00  -0.00  -0.00    -0.00   0.00   0.00    -0.00   0.00   0.01
    64   1     0.00   0.04   0.03    -0.00  -0.02  -0.03    -0.01  -0.03  -0.08
    65   1    -0.02   0.02   0.03     0.00  -0.01  -0.01    -0.00  -0.00  -0.01
    66   1    -0.04   0.03   0.02     0.03  -0.01  -0.01     0.07  -0.01  -0.04
    67   6    -0.00   0.00  -0.00     0.00  -0.00   0.00     0.00   0.00   0.00
    68   1     0.00  -0.00  -0.00    -0.02   0.03   0.01    -0.03   0.02   0.01
    69   1     0.00  -0.00  -0.00    -0.00   0.01  -0.00     0.02  -0.04  -0.01
    70   1    -0.00  -0.00   0.00    -0.01   0.01  -0.03    -0.05  -0.03  -0.02
    71   6    -0.01   0.00   0.01     0.01   0.00  -0.00     0.00  -0.00  -0.00
    72   1     0.09   0.03  -0.02    -0.07  -0.05   0.10    -0.04  -0.01  -0.02
    73   1    -0.05   0.00  -0.01    -0.01  -0.11  -0.01     0.04   0.04   0.01
    74   1     0.04  -0.07  -0.07    -0.04   0.07  -0.04    -0.02   0.03   0.06
                    157                    158                    159
                      A                      A                      A
 Frequencies --   1476.1795              1477.7969              1479.4840
 Red. masses --      1.0625                 1.0834                 1.0673
 Frc consts  --      1.3642                 1.3940                 1.3764
 IR Inten    --     10.9447                 5.2043                30.7484
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   8    -0.00   0.00  -0.00     0.00  -0.00   0.01     0.00   0.00   0.00
     2   1     0.01  -0.03   0.03    -0.00   0.04  -0.04     0.01   0.01  -0.02
     3   8    -0.00   0.00   0.00    -0.00   0.00   0.00    -0.00  -0.00   0.00
     4   1     0.02   0.00  -0.00     0.04   0.00  -0.00     0.04   0.00  -0.00
     5   8     0.00  -0.00  -0.00     0.01  -0.00  -0.00     0.01  -0.00  -0.00
     6   8    -0.00  -0.00  -0.00     0.00  -0.00   0.00    -0.00   0.00  -0.00
     7   8     0.00   0.00  -0.00    -0.00  -0.00  -0.00    -0.01  -0.00   0.00
     8   1    -0.00  -0.02   0.00     0.02   0.04   0.02     0.03   0.09   0.02
     9   8     0.00  -0.00  -0.00    -0.00   0.00   0.00    -0.01   0.00   0.01
    10   8    -0.00  -0.00   0.00     0.01   0.00  -0.01    -0.00  -0.00   0.01
    11   8    -0.01  -0.00  -0.01    -0.00   0.00   0.00     0.00   0.00   0.00
    12   8    -0.00  -0.00  -0.00    -0.00   0.00  -0.00    -0.00   0.00  -0.00
    13   7    -0.01  -0.01  -0.00     0.01   0.02   0.01    -0.00   0.01   0.01
    14   6    -0.01  -0.02   0.01     0.02   0.02  -0.01    -0.01   0.01   0.00
    15   1     0.02   0.12  -0.17    -0.05  -0.13   0.25     0.01  -0.07   0.06
    16   1     0.16   0.13   0.06    -0.23  -0.18  -0.07    -0.04  -0.07  -0.03
    17   6    -0.00  -0.00   0.00    -0.00   0.00  -0.01    -0.00  -0.00   0.00
    18   6    -0.00   0.00   0.01    -0.00  -0.00  -0.01    -0.00   0.00  -0.00
    19   1     0.00  -0.01  -0.08     0.01  -0.01   0.09     0.03  -0.04   0.02
    20   1     0.03   0.01   0.00    -0.00   0.00  -0.03     0.03   0.02  -0.04
    21   6     0.01   0.01   0.01     0.01   0.00  -0.00    -0.00   0.00   0.00
    22   1    -0.01  -0.01  -0.02    -0.04   0.00  -0.01     0.01  -0.01  -0.01
    23   6    -0.00   0.00   0.00    -0.00   0.00   0.01    -0.00   0.00   0.01
    24   6     0.00  -0.00  -0.00    -0.00  -0.00   0.00    -0.00   0.00   0.00
    25   1    -0.00   0.01  -0.00     0.01   0.00  -0.00    -0.00  -0.03   0.01
    26   1     0.00   0.00   0.00     0.00  -0.00   0.00    -0.00  -0.02  -0.03
    27   6     0.01   0.01   0.01    -0.01  -0.01  -0.01    -0.01  -0.01   0.00
    28   6    -0.01  -0.00   0.00     0.01   0.01  -0.00     0.02  -0.01  -0.01
    29   6     0.00   0.00  -0.00    -0.00  -0.00  -0.00    -0.00  -0.00   0.00
    30   1    -0.02  -0.00  -0.01     0.06   0.04   0.03    -0.01  -0.01  -0.00
    31   6     0.00   0.01  -0.00     0.00  -0.00   0.00     0.01   0.00  -0.01
    32   1     0.01   0.01  -0.00    -0.12  -0.04  -0.01    -0.08  -0.03   0.01
    33   6    -0.00  -0.00  -0.00    -0.00   0.00  -0.00     0.00  -0.00  -0.00
    34   6    -0.00  -0.00  -0.00     0.00  -0.00  -0.00     0.00  -0.01  -0.01
    35   1    -0.01   0.01   0.01     0.00   0.01  -0.00    -0.02   0.04   0.04
    36   6    -0.00   0.00   0.00    -0.00  -0.01  -0.00    -0.00  -0.01  -0.00
    37   1     0.01  -0.02   0.00     0.01   0.05  -0.02     0.00   0.09  -0.02
    38   1    -0.00  -0.01  -0.02     0.01   0.02   0.05     0.02   0.04   0.08
    39   6    -0.00   0.00   0.00    -0.00   0.00   0.00    -0.00   0.00   0.00
    40   1     0.00  -0.00  -0.01     0.00  -0.00  -0.01     0.01  -0.01  -0.05
    41   1     0.01  -0.01  -0.00     0.01  -0.01   0.00     0.05  -0.01  -0.00
    42   6    -0.00  -0.00  -0.00     0.00  -0.00  -0.00    -0.00  -0.00   0.00
    43   1     0.00   0.00   0.01    -0.01  -0.01   0.02     0.02   0.01  -0.04
    44   6    -0.00   0.00  -0.00     0.00  -0.00   0.00    -0.00   0.00   0.00
    45   1     0.01  -0.01  -0.00    -0.00   0.01   0.00     0.01  -0.02   0.00
    46   6    -0.00   0.00   0.00    -0.01   0.00  -0.00     0.02  -0.00  -0.01
    47   1     0.01  -0.01   0.01     0.02  -0.02  -0.01    -0.07  -0.01   0.05
    48   6     0.00  -0.00  -0.00     0.00   0.00  -0.00     0.00   0.00  -0.00
    49   1    -0.00   0.00   0.00     0.00  -0.00  -0.01     0.02  -0.01  -0.02
    50   1    -0.01   0.01  -0.00    -0.04  -0.01   0.00    -0.04  -0.03   0.00
    51   6    -0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.00  -0.00
    52   1     0.01   0.00  -0.00    -0.02  -0.02   0.00    -0.01   0.02   0.00
    53   6    -0.00  -0.00  -0.00    -0.00  -0.01   0.01    -0.00   0.01  -0.00
    54   1     0.02   0.01   0.00     0.01   0.03  -0.01     0.00  -0.05   0.03
    55   6    -0.04   0.01  -0.04    -0.02   0.02   0.01    -0.00   0.01   0.01
    56   1     0.03  -0.28   0.55     0.09  -0.20   0.12     0.03  -0.04  -0.03
    57   1    -0.04  -0.03  -0.22    -0.06  -0.07  -0.26    -0.02  -0.02  -0.07
    58   1     0.57   0.17   0.23     0.27  -0.07   0.01     0.02  -0.05  -0.03
    59   6     0.00  -0.00  -0.00    -0.02   0.01   0.01    -0.04  -0.00   0.02
    60   1    -0.06   0.01   0.00     0.23  -0.05  -0.00     0.52   0.05  -0.13
    61   1     0.00  -0.02  -0.01    -0.02   0.05   0.02    -0.03   0.28   0.14
    62   1    -0.01   0.04   0.04     0.02  -0.16  -0.16     0.04  -0.29  -0.32
    63   6    -0.01   0.00   0.01     0.02  -0.00  -0.04    -0.01  -0.01   0.03
    64   1    -0.03  -0.03  -0.14     0.10   0.06   0.44    -0.10   0.05  -0.36
    65   1    -0.02   0.01   0.01     0.07  -0.04  -0.08    -0.14   0.07   0.11
    66   1     0.13  -0.00  -0.07    -0.40  -0.01   0.21     0.29   0.04  -0.16
    67   6     0.00   0.00  -0.00     0.00  -0.00   0.00    -0.01   0.00  -0.00
    68   1     0.00  -0.00  -0.00    -0.02   0.03   0.01     0.07  -0.07  -0.04
    69   1     0.00  -0.00  -0.00     0.00  -0.01   0.00    -0.02   0.03  -0.01
    70   1    -0.00  -0.00   0.00    -0.03   0.00  -0.03     0.08  -0.00   0.08
    71   6     0.00   0.00  -0.00    -0.01  -0.01   0.00     0.00   0.00   0.00
    72   1    -0.05  -0.02   0.03     0.05   0.03  -0.07     0.00  -0.01   0.04
    73   1     0.02  -0.02   0.00    -0.00   0.09   0.01    -0.03  -0.05  -0.01
    74   1    -0.02   0.04   0.03     0.01  -0.03   0.02    -0.00   0.00  -0.05
                    160                    161                    162
                      A                      A                      A
 Frequencies --   1479.7047              1480.4712              1481.1598
 Red. masses --      1.0658                 1.0944                 1.1341
 Frc consts  --      1.3749                 1.4133                 1.4660
 IR Inten    --      8.8305                13.5886                15.9421
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   8     0.00  -0.00   0.00     0.01  -0.00   0.01    -0.01   0.00  -0.01
     2   1    -0.00   0.01  -0.01    -0.02   0.07  -0.06     0.03  -0.10   0.09
     3   8    -0.00   0.00   0.00     0.00   0.00  -0.00    -0.00  -0.00   0.00
     4   1     0.01   0.00  -0.00    -0.03  -0.00   0.00     0.00   0.01  -0.00
     5   8     0.00  -0.00  -0.00    -0.00   0.00   0.00    -0.01   0.01   0.00
     6   8    -0.02   0.01  -0.00    -0.00  -0.00  -0.00    -0.00   0.00   0.00
     7   8     0.00   0.00  -0.00    -0.00  -0.00  -0.00    -0.00  -0.00   0.00
     8   1    -0.00  -0.01  -0.00     0.00  -0.01   0.00     0.00   0.01   0.00
     9   8     0.00  -0.00  -0.00     0.00   0.00   0.00    -0.00   0.00   0.00
    10   8     0.00   0.00  -0.00    -0.00   0.00   0.01    -0.00  -0.00  -0.00
    11   8     0.00   0.00  -0.00    -0.00   0.00   0.00    -0.00  -0.00  -0.00
    12   8     0.00  -0.00   0.00     0.00  -0.00   0.00     0.00  -0.00   0.00
    13   7    -0.00   0.00   0.00     0.01   0.02   0.02     0.01  -0.01  -0.04
    14   6     0.00  -0.00   0.00     0.01   0.03  -0.01    -0.00  -0.00   0.00
    15   1    -0.00   0.02  -0.02    -0.02  -0.17   0.23     0.02   0.02  -0.06
    16   1     0.02   0.02   0.01    -0.20  -0.19  -0.08     0.03   0.05   0.02
    17   6    -0.00   0.00  -0.00     0.00   0.00   0.00     0.00   0.01  -0.01
    18   6    -0.00   0.00   0.00    -0.01  -0.01  -0.01     0.01  -0.01   0.00
    19   1     0.01  -0.01  -0.01    -0.00  -0.01   0.07    -0.08   0.12   0.02
    20   1     0.01   0.01  -0.01     0.03   0.00  -0.03    -0.10  -0.07   0.11
    21   6     0.00  -0.00   0.00    -0.00  -0.00  -0.01     0.00  -0.00  -0.00
    22   1    -0.02  -0.00  -0.00     0.00   0.00  -0.00    -0.00   0.02   0.01
    23   6    -0.00   0.00   0.00     0.00  -0.00  -0.01     0.00  -0.00  -0.01
    24   6    -0.01   0.01   0.01     0.00   0.00   0.00    -0.00  -0.00  -0.01
    25   1     0.02  -0.07   0.01    -0.01  -0.02   0.01     0.02   0.09  -0.02
    26   1     0.02  -0.05  -0.07    -0.00  -0.01  -0.02     0.04   0.04   0.08
    27   6    -0.00  -0.00  -0.00    -0.02  -0.01  -0.02     0.02   0.02   0.04
    28   6    -0.00   0.00   0.00     0.01   0.01   0.01    -0.01   0.00  -0.01
    29   6    -0.01  -0.00  -0.00    -0.00  -0.00  -0.00     0.00   0.00   0.00
    30   1     0.05   0.03   0.02     0.01   0.01   0.01     0.01   0.01   0.01
    31   6     0.00  -0.00  -0.00     0.00  -0.00  -0.01    -0.03  -0.02   0.03
    32   1    -0.01  -0.01   0.00    -0.04  -0.05   0.04     0.20   0.10  -0.07
    33   6    -0.00  -0.00  -0.00    -0.00   0.00   0.00     0.01   0.00   0.00
    34   6    -0.00   0.00   0.00    -0.00   0.01   0.01     0.00  -0.01  -0.01
    35   1     0.01  -0.01  -0.01     0.03  -0.04  -0.05    -0.05   0.07   0.08
    36   6     0.00  -0.01  -0.00    -0.00  -0.01  -0.00     0.00   0.04   0.02
    37   1    -0.01   0.07  -0.02    -0.01   0.06  -0.01     0.00  -0.32   0.09
    38   1     0.00   0.03   0.07     0.02   0.03   0.06    -0.05  -0.15  -0.30
    39   6     0.01  -0.00  -0.01     0.00  -0.00  -0.00     0.02  -0.01  -0.03
    40   1    -0.00  -0.00   0.05    -0.00   0.01   0.03    -0.04   0.02   0.32
    41   1    -0.05  -0.00   0.00    -0.03   0.01   0.00    -0.31   0.00   0.02
    42   6     0.00  -0.00  -0.00    -0.00  -0.00   0.01    -0.00   0.00   0.00
    43   1    -0.01  -0.01   0.02     0.02   0.01  -0.06     0.00   0.01  -0.00
    44   6     0.00  -0.00  -0.00     0.00  -0.00  -0.00    -0.00  -0.00   0.00
    45   1     0.00   0.01  -0.00    -0.00   0.01  -0.00    -0.00   0.00   0.00
    46   6    -0.00   0.00   0.00     0.02  -0.01  -0.01    -0.00  -0.00   0.01
    47   1     0.01  -0.01  -0.00    -0.07   0.01   0.04     0.05   0.03  -0.04
    48   6     0.00  -0.00  -0.00    -0.00  -0.00   0.00    -0.00   0.00   0.00
    49   1    -0.02   0.01   0.01    -0.02   0.01   0.01     0.03  -0.01  -0.00
    50   1    -0.01   0.01  -0.00     0.03   0.02  -0.00     0.01  -0.01  -0.00
    51   6     0.02  -0.02  -0.01    -0.00  -0.00  -0.00    -0.01  -0.01  -0.00
    52   1    -0.09   0.04   0.01     0.01   0.01  -0.00     0.03   0.00  -0.01
    53   6     0.00  -0.00   0.00     0.00  -0.01   0.00    -0.00  -0.00   0.00
    54   1    -0.00   0.01  -0.01     0.00   0.03  -0.02    -0.00   0.00  -0.00
    55   6    -0.00   0.00   0.00    -0.01   0.02   0.02     0.00  -0.01  -0.01
    56   1     0.01  -0.01  -0.00     0.07  -0.10  -0.04    -0.03   0.04   0.04
    57   1    -0.00  -0.00  -0.02    -0.04  -0.05  -0.16     0.02   0.02   0.07
    58   1     0.01  -0.01  -0.01     0.08  -0.10  -0.05    -0.02   0.06   0.03
    59   6     0.01  -0.00  -0.00     0.02   0.01  -0.01    -0.01   0.01   0.01
    60   1    -0.09  -0.01   0.02    -0.25  -0.09   0.12     0.22  -0.04  -0.01
    61   1     0.01  -0.04  -0.02     0.01  -0.19  -0.10    -0.04   0.06   0.01
    62   1    -0.01   0.05   0.06    -0.02   0.12   0.14     0.02  -0.14  -0.17
    63   6     0.00   0.00  -0.01    -0.00  -0.01   0.02    -0.00   0.01   0.00
    64   1     0.02  -0.01   0.09    -0.08   0.07  -0.29     0.01  -0.05   0.01
    65   1     0.03  -0.01  -0.02    -0.13   0.06   0.10     0.04  -0.02  -0.03
    66   1    -0.07  -0.01   0.04     0.23   0.04  -0.13    -0.00  -0.02   0.01
    67   6    -0.05   0.02  -0.01    -0.00  -0.00   0.00    -0.01   0.01  -0.00
    68   1     0.44  -0.44  -0.21     0.01  -0.01  -0.01     0.06  -0.05  -0.03
    69   1    -0.11   0.17  -0.07    -0.01   0.01  -0.00    -0.00  -0.01  -0.03
    70   1     0.44  -0.05   0.49     0.02   0.01   0.01     0.03  -0.03   0.07
    71   6     0.00   0.00  -0.00    -0.01  -0.03  -0.00    -0.01  -0.02  -0.00
    72   1    -0.01  -0.01   0.02     0.06   0.08  -0.30     0.07   0.08  -0.26
    73   1    -0.01  -0.03  -0.00     0.13   0.39   0.06     0.11   0.33   0.05
    74   1    -0.00   0.01  -0.02     0.01  -0.04   0.27     0.03  -0.07   0.23
                    163                    164                    165
                      A                      A                      A
 Frequencies --   1481.8880              1483.0943              1486.3629
 Red. masses --      1.0857                 1.1351                 1.1381
 Frc consts  --      1.4047                 1.4711                 1.4814
 IR Inten    --     16.5767                26.8961                 5.1385
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   8    -0.00  -0.00  -0.00     0.01   0.00   0.01    -0.00   0.00  -0.00
     2   1     0.01  -0.06   0.06    -0.02   0.07  -0.07     0.01  -0.01   0.01
     3   8    -0.00   0.00   0.00    -0.00   0.00   0.01    -0.00   0.00   0.00
     4   1     0.04   0.01  -0.00     0.06   0.01  -0.01     0.01   0.00  -0.00
     5   8     0.00  -0.00  -0.00     0.01  -0.00  -0.00    -0.00   0.00   0.00
     6   8     0.00   0.00   0.00     0.00   0.00  -0.00    -0.00   0.00   0.00
     7   8     0.00  -0.00  -0.00    -0.00   0.00   0.00     0.01   0.01  -0.01
     8   1    -0.01  -0.04  -0.01     0.02   0.05   0.01    -0.07  -0.17  -0.05
     9   8     0.00   0.00  -0.00     0.00  -0.00   0.00     0.00  -0.02  -0.01
    10   8    -0.00  -0.00   0.00     0.00  -0.00  -0.00    -0.00   0.00   0.00
    11   8    -0.00   0.00   0.00    -0.00  -0.00  -0.00     0.00   0.00   0.00
    12   8     0.00  -0.00  -0.00     0.00  -0.00  -0.00     0.00  -0.00   0.00
    13   7     0.00  -0.01  -0.02    -0.01   0.01   0.03     0.01   0.01  -0.01
    14   6     0.01   0.02  -0.01    -0.01  -0.02   0.01     0.02   0.01  -0.01
    15   1    -0.01  -0.13   0.18     0.00   0.11  -0.15    -0.01  -0.06   0.10
    16   1    -0.18  -0.14  -0.06     0.16   0.10   0.04    -0.10  -0.06  -0.03
    17   6     0.00   0.00  -0.01     0.00  -0.01   0.02    -0.00   0.00  -0.01
    18   6     0.01   0.01  -0.00    -0.01  -0.01  -0.00     0.00  -0.00   0.00
    19   1    -0.02   0.07   0.07     0.04  -0.09  -0.07    -0.01   0.01   0.03
    20   1    -0.13  -0.04   0.06     0.13   0.05  -0.08    -0.02  -0.00  -0.01
    21   6    -0.00  -0.00  -0.00     0.00   0.00   0.01    -0.00  -0.00  -0.01
    22   1     0.00   0.00  -0.00     0.01  -0.02  -0.01    -0.02   0.01   0.00
    23   6    -0.01   0.00   0.01    -0.01   0.00   0.01     0.00  -0.00  -0.00
    24   6    -0.01  -0.01  -0.01    -0.01  -0.02  -0.02    -0.00  -0.00  -0.00
    25   1     0.05   0.18  -0.05     0.04   0.20  -0.05     0.01   0.02  -0.01
    26   1     0.07   0.07   0.17     0.09   0.07   0.18     0.00   0.01   0.02
    27   6     0.01   0.02   0.01    -0.01  -0.02  -0.02     0.00  -0.01  -0.01
    28   6    -0.01   0.01   0.00     0.01  -0.01  -0.00    -0.03   0.02   0.02
    29   6    -0.00  -0.00  -0.00    -0.00  -0.00   0.00    -0.00  -0.00  -0.00
    30   1     0.03   0.02   0.01    -0.07  -0.05  -0.03     0.05   0.03   0.02
    31   6    -0.01  -0.00   0.02     0.01   0.01  -0.03    -0.00  -0.01   0.01
    32   1     0.06   0.05  -0.04    -0.10  -0.08   0.07     0.01   0.01  -0.02
    33   6     0.01  -0.00  -0.01     0.01  -0.00  -0.02     0.00   0.00  -0.00
    34   6    -0.00  -0.00  -0.00     0.00   0.01   0.00     0.01   0.04   0.02
    35   1    -0.01   0.01   0.01    -0.01  -0.07  -0.03    -0.02  -0.20  -0.07
    36   6     0.00  -0.00  -0.00    -0.00  -0.04  -0.02     0.00   0.01   0.00
    37   1    -0.01   0.01   0.00    -0.01   0.36  -0.10    -0.00  -0.06   0.02
    38   1     0.00   0.00   0.01     0.05   0.17   0.33    -0.01  -0.03  -0.05
    39   6     0.03  -0.00  -0.03     0.03  -0.00  -0.03     0.00  -0.00  -0.00
    40   1    -0.04   0.02   0.37    -0.05   0.02   0.38    -0.00   0.00   0.03
    41   1    -0.36  -0.02   0.03    -0.38  -0.03   0.03    -0.03   0.00   0.00
    42   6    -0.00  -0.00   0.01     0.00  -0.00  -0.01    -0.00   0.00   0.00
    43   1     0.01   0.00  -0.03    -0.01  -0.02   0.04     0.00   0.01  -0.02
    44   6    -0.01  -0.00   0.00    -0.01   0.00  -0.00    -0.01  -0.01  -0.00
    45   1     0.03   0.02  -0.00     0.07  -0.01  -0.01     0.02   0.07  -0.02
    46   6     0.01  -0.00  -0.00    -0.01   0.01  -0.00     0.01  -0.00  -0.00
    47   1    -0.02   0.01   0.01    -0.02  -0.05   0.04    -0.00   0.02  -0.01
    48   6     0.01   0.00  -0.00     0.01   0.00  -0.00     0.01   0.00   0.00
    49   1    -0.01  -0.00  -0.02    -0.02  -0.00  -0.03    -0.03  -0.02  -0.06
    50   1    -0.06  -0.00   0.01    -0.09  -0.01   0.01    -0.04  -0.06   0.02
    51   6    -0.00  -0.01   0.00    -0.01  -0.01   0.00     0.00   0.00  -0.00
    52   1     0.03  -0.00  -0.01     0.09   0.05  -0.01    -0.02  -0.02   0.00
    53   6     0.00  -0.01   0.01    -0.00   0.02  -0.01     0.00  -0.02   0.01
    54   1    -0.00   0.04  -0.03     0.00  -0.07   0.04    -0.01   0.11  -0.07
    55   6    -0.01   0.01   0.01     0.00  -0.00  -0.00    -0.00   0.00   0.00
    56   1     0.04  -0.07   0.00    -0.01   0.03  -0.02     0.01  -0.02   0.01
    57   1    -0.03  -0.03  -0.11     0.01   0.01   0.05    -0.00  -0.00  -0.04
    58   1     0.07  -0.05  -0.02    -0.04   0.02   0.00     0.03  -0.02  -0.01
    59   6     0.01   0.01  -0.00    -0.00  -0.01  -0.00    -0.01  -0.07  -0.02
    60   1    -0.10  -0.07   0.07     0.03   0.05  -0.05    -0.05   0.48  -0.38
    61   1    -0.00  -0.11  -0.06     0.01   0.07   0.05     0.22   0.39   0.34
    62   1    -0.00   0.04   0.04    -0.00  -0.00   0.00    -0.06   0.14   0.30
    63   6     0.00  -0.01   0.01     0.00  -0.00  -0.01    -0.01   0.01   0.00
    64   1    -0.04   0.05  -0.11     0.02   0.01   0.07     0.01  -0.10  -0.01
    65   1    -0.08   0.03   0.05     0.02  -0.00  -0.00     0.09  -0.01  -0.02
    66   1     0.08   0.01  -0.05    -0.06   0.01   0.03     0.04   0.00  -0.02
    67   6     0.00   0.01  -0.00     0.00   0.00   0.00    -0.00   0.00  -0.00
    68   1    -0.00  -0.00   0.00    -0.04   0.02   0.02     0.01  -0.00  -0.00
    69   1     0.02  -0.05  -0.01     0.02  -0.04   0.01     0.00  -0.01  -0.01
    70   1    -0.04  -0.04   0.01    -0.05  -0.02  -0.03    -0.01  -0.01   0.01
    71   6     0.00   0.03   0.01     0.01  -0.01  -0.01    -0.00  -0.00   0.00
    72   1     0.10  -0.02   0.24    -0.11  -0.02  -0.07     0.03   0.02  -0.03
    73   1    -0.21  -0.35  -0.08     0.11   0.12   0.03    -0.00   0.04   0.00
    74   1     0.06  -0.08  -0.36    -0.06   0.08   0.17     0.01  -0.02   0.01
                    166                    167                    168
                      A                      A                      A
 Frequencies --   1488.1739              1490.5413              1492.3733
 Red. masses --      1.1047                 1.0882                 1.2225
 Frc consts  --      1.4414                 1.4245                 1.6042
 IR Inten    --      5.3378                 4.5242                13.9936
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   8    -0.00   0.00  -0.00     0.00  -0.00   0.00    -0.01  -0.00  -0.01
     2   1     0.00  -0.00   0.00    -0.00   0.01  -0.01     0.02  -0.10   0.09
     3   8     0.00   0.00  -0.00    -0.00   0.00   0.00     0.00  -0.00  -0.00
     4   1    -0.00  -0.00   0.00     0.03   0.00  -0.00    -0.05  -0.00   0.00
     5   8    -0.00   0.00   0.00     0.01  -0.00  -0.00    -0.02   0.02   0.01
     6   8    -0.00   0.00   0.00     0.00  -0.02  -0.01     0.00  -0.01  -0.00
     7   8     0.00   0.00  -0.00    -0.00   0.00  -0.00     0.00  -0.00  -0.00
     8   1    -0.02  -0.04  -0.01     0.00   0.00  -0.00    -0.01  -0.02  -0.00
     9   8     0.00  -0.00  -0.00     0.00  -0.00   0.00    -0.00  -0.00  -0.00
    10   8     0.02  -0.00  -0.00    -0.00   0.00  -0.00     0.00  -0.00   0.00
    11   8    -0.00  -0.00  -0.00    -0.00  -0.00  -0.00     0.00   0.01   0.00
    12   8     0.00  -0.00   0.00    -0.00   0.00  -0.00     0.00  -0.00   0.00
    13   7     0.00   0.00  -0.00    -0.00   0.00   0.00     0.01  -0.02  -0.05
    14   6     0.01  -0.01  -0.00     0.00   0.00  -0.00    -0.00  -0.01   0.01
    15   1    -0.02   0.06  -0.03    -0.00  -0.01   0.01     0.01   0.07  -0.10
    16   1     0.02   0.05   0.03    -0.01  -0.01  -0.00     0.06   0.08   0.04
    17   6     0.00   0.00  -0.00     0.00  -0.00  -0.00     0.01   0.01  -0.03
    18   6     0.00  -0.00   0.00    -0.00   0.00  -0.00     0.01  -0.00   0.01
    19   1    -0.01   0.01  -0.00     0.01  -0.01   0.00    -0.06   0.08  -0.04
    20   1    -0.01  -0.01   0.00     0.01   0.01  -0.01    -0.08  -0.05   0.10
    21   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.01  -0.00  -0.00
    22   1    -0.03  -0.01  -0.01    -0.00   0.00  -0.00    -0.00  -0.00   0.00
    23   6     0.00  -0.00  -0.00    -0.00   0.00   0.01     0.01  -0.01  -0.03
    24   6     0.00   0.00   0.00    -0.01  -0.02  -0.01     0.02   0.03   0.02
    25   1     0.00  -0.01   0.00     0.03   0.16  -0.04    -0.10  -0.28   0.09
    26   1    -0.01  -0.00  -0.01     0.10   0.03   0.14    -0.11  -0.10  -0.27
    27   6     0.00  -0.00   0.00    -0.00  -0.00  -0.00     0.02   0.02   0.04
    28   6    -0.01   0.00   0.00     0.00  -0.00   0.00    -0.01   0.01  -0.01
    29   6    -0.00  -0.00  -0.00     0.00   0.00   0.00    -0.03  -0.01  -0.00
    30   1     0.03   0.02   0.01    -0.02  -0.00  -0.01     0.20   0.05   0.05
    31   6    -0.00  -0.00   0.00     0.00   0.00  -0.00    -0.03  -0.02   0.04
    32   1     0.01   0.01  -0.01    -0.06  -0.01  -0.01     0.38   0.14  -0.05
    33   6    -0.00   0.00   0.00     0.00  -0.00  -0.00    -0.00   0.00   0.01
    34   6     0.00   0.01   0.00     0.00   0.00   0.00     0.00  -0.00  -0.00
    35   1    -0.00  -0.03  -0.01    -0.00  -0.01  -0.00    -0.03   0.02   0.04
    36   6     0.00   0.00   0.00    -0.00   0.01   0.00     0.00  -0.04  -0.02
    37   1    -0.00  -0.04   0.01     0.02  -0.07   0.01    -0.07   0.35  -0.07
    38   1    -0.00  -0.02  -0.03    -0.00  -0.03  -0.07     0.05   0.15   0.31
    39   6     0.00  -0.00   0.00    -0.00   0.01  -0.00     0.01  -0.01  -0.01
    40   1     0.00   0.00  -0.00    -0.00  -0.02   0.00    -0.00   0.02   0.08
    41   1     0.00   0.00  -0.00     0.00  -0.02  -0.00    -0.08   0.02   0.00
    42   6     0.01   0.00  -0.00    -0.00  -0.00  -0.00     0.00  -0.00  -0.00
    43   1    -0.01  -0.01   0.00     0.00   0.00  -0.00    -0.01  -0.02   0.01
    44   6    -0.00  -0.00  -0.00    -0.00  -0.00   0.00     0.00  -0.01   0.00
    45   1    -0.00   0.01  -0.00     0.01   0.00  -0.00    -0.06   0.05   0.00
    46   6    -0.03   0.00   0.01     0.00  -0.00   0.00    -0.01   0.01  -0.00
    47   1     0.06  -0.01  -0.04     0.00   0.01  -0.01    -0.01  -0.04   0.02
    48   6     0.00   0.00   0.00     0.00   0.00  -0.00    -0.01  -0.00   0.00
    49   1    -0.01  -0.00  -0.01    -0.02  -0.00  -0.02     0.04   0.01   0.06
    50   1    -0.00  -0.01   0.00    -0.04  -0.01   0.01     0.10   0.05  -0.02
    51   6     0.00   0.00  -0.00    -0.02   0.01   0.01    -0.01   0.02   0.00
    52   1    -0.01  -0.01   0.00     0.05  -0.02  -0.00    -0.04  -0.10  -0.00
    53   6     0.00  -0.01   0.00    -0.00  -0.00  -0.00     0.01  -0.00   0.01
    54   1    -0.00   0.03  -0.02     0.00   0.00  -0.00    -0.01   0.01  -0.01
    55   6     0.00  -0.01  -0.01     0.00  -0.00  -0.00    -0.00   0.02   0.02
    56   1    -0.04   0.05   0.05    -0.01   0.01   0.01     0.07  -0.08  -0.08
    57   1     0.04   0.04   0.07     0.01   0.01   0.02    -0.05  -0.06  -0.12
    58   1    -0.01   0.06   0.04    -0.00   0.01   0.01     0.02  -0.09  -0.06
    59   6    -0.00  -0.01  -0.00    -0.00   0.00  -0.00    -0.00  -0.00   0.00
    60   1    -0.01   0.06  -0.05    -0.00   0.00  -0.00     0.02   0.03  -0.02
    61   1     0.04   0.05   0.05     0.01  -0.00   0.00    -0.01   0.04   0.01
    62   1    -0.01   0.02   0.05    -0.00   0.00   0.01     0.00   0.00  -0.02
    63   6     0.06  -0.05  -0.01     0.00  -0.00   0.00     0.00  -0.00  -0.00
    64   1    -0.08   0.66  -0.03    -0.00   0.01  -0.00     0.00   0.01   0.01
    65   1    -0.65   0.06   0.05    -0.01  -0.00  -0.00    -0.00   0.01   0.01
    66   1    -0.17  -0.11   0.12    -0.00  -0.01   0.00    -0.01   0.01   0.01
    67   6    -0.00   0.00   0.00    -0.00  -0.07  -0.01     0.01  -0.01  -0.01
    68   1     0.01  -0.00  -0.00    -0.13   0.02   0.06    -0.15  -0.01   0.08
    69   1     0.00  -0.01  -0.01    -0.21   0.56   0.30    -0.01   0.09   0.18
    70   1    -0.01  -0.01   0.01     0.41   0.48  -0.22     0.06   0.12  -0.10
    71   6     0.00  -0.00  -0.00     0.00  -0.00  -0.00    -0.01   0.00   0.00
    72   1    -0.01  -0.00  -0.01    -0.01  -0.00   0.01     0.11   0.05  -0.06
    73   1     0.01   0.01   0.00    -0.00  -0.01  -0.00    -0.04   0.05  -0.01
    74   1    -0.01   0.01   0.02    -0.00   0.01  -0.00     0.07  -0.11  -0.02
                    169                    170                    171
                      A                      A                      A
 Frequencies --   1496.3915              1497.7025              1500.1641
 Red. masses --      1.1380                 1.1210                 1.0953
 Frc consts  --      1.5014                 1.4816                 1.4523
 IR Inten    --     14.7723                13.3672                 7.9534
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   8    -0.00   0.00  -0.00     0.00  -0.00   0.00    -0.00  -0.00   0.00
     2   1     0.01  -0.03   0.03    -0.01   0.04  -0.04     0.01  -0.01   0.00
     3   8     0.00  -0.00  -0.00     0.00   0.00  -0.00    -0.00  -0.00   0.00
     4   1    -0.04  -0.00   0.00     0.00  -0.00   0.00     0.02  -0.00  -0.00
     5   8    -0.02   0.01   0.01     0.00  -0.00  -0.00    -0.00   0.00  -0.00
     6   8    -0.00   0.00   0.00     0.00  -0.00  -0.00    -0.00   0.00  -0.00
     7   8     0.00   0.00  -0.00    -0.00  -0.00   0.00    -0.00  -0.00  -0.00
     8   1    -0.01  -0.02  -0.00     0.01   0.05   0.00    -0.00  -0.01  -0.01
     9   8    -0.00  -0.00  -0.00     0.00   0.00   0.00     0.00  -0.00   0.00
    10   8     0.00  -0.00  -0.00    -0.00  -0.00   0.00    -0.00  -0.00   0.00
    11   8     0.00   0.00   0.00    -0.01  -0.01  -0.01    -0.01  -0.01  -0.00
    12   8     0.00   0.00   0.00     0.00  -0.00  -0.00     0.00  -0.00   0.00
    13   7     0.01  -0.00  -0.02     0.00   0.01   0.00     0.01   0.00  -0.01
    14   6    -0.00  -0.01   0.00     0.00   0.01  -0.00     0.01   0.01  -0.01
    15   1     0.01   0.05  -0.07    -0.01  -0.04   0.06    -0.02  -0.08   0.13
    16   1     0.05   0.06   0.02    -0.05  -0.05  -0.02    -0.12  -0.09  -0.04
    17   6     0.00   0.01  -0.01     0.00   0.00  -0.01     0.00   0.01  -0.01
    18   6    -0.00  -0.00   0.02    -0.02  -0.00   0.03     0.01   0.00  -0.03
    19   1    -0.02   0.01  -0.05     0.02  -0.07  -0.11    -0.01   0.07   0.15
    20   1     0.00   0.00  -0.01     0.08   0.07  -0.13    -0.09  -0.07   0.11
    21   6    -0.01  -0.01  -0.00     0.03   0.02   0.02     0.02   0.01   0.01
    22   1     0.02   0.01   0.01    -0.14  -0.07  -0.08    -0.07  -0.03  -0.03
    23   6     0.01  -0.01  -0.03    -0.00   0.00   0.00    -0.00   0.00   0.00
    24   6    -0.03  -0.05  -0.02     0.00   0.00   0.00     0.00  -0.00   0.00
    25   1     0.20   0.46  -0.14    -0.01  -0.03   0.01     0.01   0.03  -0.01
    26   1     0.16   0.17   0.45    -0.01  -0.01  -0.03     0.01   0.01   0.02
    27   6     0.00   0.00   0.01    -0.01  -0.01  -0.01    -0.00   0.00  -0.00
    28   6    -0.01   0.00  -0.00     0.01   0.00  -0.01     0.00   0.01  -0.00
    29   6    -0.01  -0.00  -0.00    -0.01  -0.00  -0.00    -0.01  -0.00  -0.00
    30   1     0.08   0.02   0.02     0.07   0.03   0.03     0.07   0.03   0.03
    31   6    -0.02  -0.01   0.01     0.01   0.00   0.00    -0.01  -0.01   0.01
    32   1     0.20   0.05   0.00    -0.07  -0.02   0.01     0.07   0.03  -0.03
    33   6    -0.00   0.01   0.02    -0.00  -0.00  -0.00     0.00  -0.00  -0.01
    34   6    -0.00   0.00  -0.00     0.00   0.00   0.00    -0.00   0.01   0.01
    35   1    -0.00   0.01   0.00     0.01  -0.01  -0.01     0.01  -0.04  -0.03
    36   6     0.00  -0.01  -0.01     0.00  -0.01  -0.00     0.00  -0.01  -0.00
    37   1    -0.04   0.12  -0.02    -0.00   0.07  -0.02    -0.02   0.06  -0.01
    38   1     0.01   0.05   0.11     0.02   0.03   0.07     0.01   0.03   0.05
    39   6    -0.03   0.00   0.02     0.00  -0.00  -0.00    -0.00   0.01  -0.00
    40   1     0.02  -0.03  -0.26     0.00   0.00   0.01    -0.00   0.00   0.01
    41   1     0.26   0.02  -0.02    -0.01  -0.00   0.00    -0.01  -0.03   0.00
    42   6     0.00   0.00   0.00    -0.01  -0.01  -0.00    -0.00  -0.01   0.00
    43   1    -0.01  -0.01   0.00     0.01   0.01   0.02     0.01   0.01   0.00
    44   6     0.01  -0.00  -0.00     0.00  -0.00   0.00    -0.00  -0.01   0.00
    45   1    -0.05   0.01   0.00    -0.01   0.01   0.00     0.01   0.03  -0.00
    46   6    -0.00   0.00   0.00     0.00   0.01  -0.00     0.00   0.00  -0.00
    47   1     0.00  -0.01   0.00    -0.02  -0.03   0.03    -0.01  -0.01   0.01
    48   6    -0.02  -0.01  -0.01     0.00  -0.00  -0.00    -0.03  -0.03  -0.02
    49   1     0.09   0.04   0.16    -0.00   0.00   0.00     0.15   0.12   0.37
    50   1     0.15   0.14  -0.04    -0.00   0.00  -0.00     0.19   0.36  -0.09
    51   6     0.02  -0.01  -0.00     0.00   0.00   0.00     0.00   0.00  -0.00
    52   1    -0.06   0.00   0.01    -0.02  -0.02   0.00    -0.02  -0.02   0.00
    53   6     0.00   0.00   0.00    -0.01  -0.01   0.01    -0.00  -0.01   0.01
    54   1    -0.00   0.01  -0.00    -0.00  -0.01   0.01    -0.01   0.01  -0.01
    55   6     0.00   0.01   0.01    -0.01  -0.05  -0.03    -0.01  -0.03  -0.01
    56   1     0.06  -0.07  -0.06    -0.25   0.32   0.22    -0.17   0.24   0.12
    57   1    -0.06  -0.06  -0.06     0.29   0.30   0.17     0.23   0.24   0.02
    58   1    -0.01  -0.04  -0.03     0.09   0.09   0.08     0.11  -0.03   0.01
    59   6     0.00  -0.00   0.00     0.00  -0.00   0.00     0.00  -0.01   0.01
    60   1     0.01   0.02  -0.01     0.00  -0.01   0.01     0.01   0.02  -0.02
    61   1    -0.02   0.03   0.00    -0.02   0.00  -0.01    -0.09   0.07  -0.02
    62   1     0.01   0.02  -0.02     0.00   0.01  -0.02     0.02   0.06  -0.08
    63   6     0.00  -0.00  -0.00    -0.00  -0.00  -0.00    -0.00  -0.00  -0.00
    64   1    -0.00   0.02   0.01     0.00  -0.04  -0.00     0.00  -0.02  -0.00
    65   1    -0.01  -0.00  -0.00     0.05   0.02   0.03     0.03   0.02   0.03
    66   1    -0.01  -0.01   0.01     0.01   0.04  -0.02     0.01   0.04  -0.01
    67   6    -0.00   0.00   0.01     0.00   0.00  -0.00     0.00   0.00  -0.00
    68   1     0.10   0.03  -0.05    -0.01  -0.00   0.01    -0.01  -0.01   0.01
    69   1    -0.02  -0.02  -0.12     0.00  -0.00   0.01     0.00   0.00   0.02
    70   1    -0.01  -0.05   0.05    -0.00   0.00  -0.00     0.01   0.01  -0.00
    71   6    -0.01   0.00   0.00    -0.03   0.01   0.01     0.02  -0.01  -0.01
    72   1     0.16   0.07  -0.07     0.39   0.15  -0.12    -0.30  -0.12   0.08
    73   1    -0.06   0.08  -0.01    -0.20   0.11  -0.05     0.15  -0.08   0.04
    74   1     0.09  -0.14  -0.02     0.21  -0.33  -0.15    -0.17   0.26   0.11
                    172                    173                    174
                      A                      A                      A
 Frequencies --   1502.0455              1507.2726              1511.1742
 Red. masses --      1.1372                 1.1260                 1.1175
 Frc consts  --      1.5117                 1.5072                 1.5036
 IR Inten    --      4.7259                 4.9890                 8.2272
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   8     0.00   0.00   0.00     0.00  -0.00   0.00     0.00   0.00   0.00
     2   1    -0.01   0.03  -0.03    -0.00   0.01  -0.01    -0.00   0.01  -0.01
     3   8    -0.01  -0.00   0.00     0.00   0.00  -0.00     0.00   0.00  -0.00
     4   1     0.06   0.00  -0.01    -0.01  -0.00   0.00    -0.00  -0.00   0.00
     5   8     0.02  -0.01  -0.01    -0.01   0.00   0.00    -0.00   0.00   0.00
     6   8     0.00  -0.00  -0.00    -0.00   0.00   0.00    -0.00   0.01  -0.02
     7   8     0.00   0.00  -0.00    -0.00  -0.00   0.00    -0.00   0.00   0.00
     8   1    -0.02  -0.06  -0.01     0.01   0.03   0.00     0.00   0.00   0.00
     9   8     0.00  -0.00   0.00     0.00  -0.00   0.00    -0.00   0.00  -0.00
    10   8     0.00   0.00   0.00    -0.00  -0.00  -0.00     0.00   0.00   0.00
    11   8     0.01   0.01   0.00     0.01   0.00  -0.02    -0.00   0.00   0.00
    12   8    -0.00  -0.00  -0.00     0.00  -0.00   0.00    -0.00   0.00   0.00
    13   7    -0.01   0.00   0.01     0.01   0.01  -0.01     0.00   0.00   0.01
    14   6    -0.00  -0.00   0.00     0.01   0.01  -0.01    -0.00   0.00  -0.00
    15   1     0.00   0.04  -0.05    -0.02  -0.08   0.13     0.00  -0.00   0.00
    16   1     0.06   0.04   0.01    -0.12  -0.09  -0.03    -0.00  -0.00  -0.00
    17   6    -0.00  -0.01   0.01     0.00   0.01  -0.02    -0.00   0.00   0.01
    18   6    -0.01  -0.00   0.02     0.00  -0.00  -0.01    -0.00  -0.00  -0.00
    19   1     0.02  -0.07  -0.10    -0.01   0.03   0.07     0.00  -0.00   0.01
    20   1     0.08   0.06  -0.10    -0.04  -0.02   0.03     0.00   0.00  -0.01
    21   6    -0.01  -0.01  -0.00     0.03   0.03   0.03     0.00  -0.00  -0.00
    22   1     0.03   0.01   0.01    -0.24  -0.15  -0.14     0.00   0.00   0.00
    23   6    -0.02   0.01   0.03     0.00  -0.00  -0.01     0.00  -0.00  -0.00
    24   6     0.01   0.01   0.01    -0.00  -0.00   0.00    -0.01  -0.00   0.00
    25   1    -0.07  -0.10   0.04     0.02   0.02  -0.01     0.07   0.07  -0.03
    26   1    -0.04  -0.04  -0.11     0.00   0.01   0.02     0.04   0.03   0.08
    27   6    -0.00  -0.01  -0.01    -0.01  -0.00   0.00    -0.00  -0.00  -0.00
    28   6    -0.01  -0.00   0.01     0.01   0.01  -0.01     0.00  -0.00   0.00
    29   6     0.01   0.00   0.00    -0.01  -0.00  -0.01     0.00  -0.00  -0.00
    30   1    -0.09  -0.02  -0.03     0.13   0.06   0.04    -0.01   0.01   0.00
    31   6     0.02   0.02  -0.01    -0.01  -0.01   0.01     0.00  -0.00  -0.01
    32   1    -0.21  -0.06   0.00     0.06   0.02  -0.01    -0.01  -0.02   0.02
    33   6     0.01  -0.01  -0.02    -0.00   0.00   0.01    -0.00   0.00   0.00
    34   6     0.00   0.01   0.01     0.00   0.00  -0.00    -0.00  -0.00   0.00
    35   1     0.02  -0.05  -0.04     0.00  -0.00  -0.01     0.01   0.01  -0.00
    36   6    -0.00   0.01   0.01     0.00  -0.01  -0.00     0.00   0.01   0.00
    37   1     0.04  -0.11   0.02    -0.01   0.08  -0.02    -0.01  -0.04   0.01
    38   1    -0.01  -0.05  -0.10     0.03   0.04   0.07     0.00  -0.02  -0.04
    39   6     0.01   0.01  -0.01    -0.00  -0.00   0.00    -0.01  -0.00   0.00
    40   1    -0.01   0.01   0.11     0.00  -0.00  -0.02     0.00   0.00  -0.05
    41   1    -0.11  -0.07   0.01     0.02   0.01  -0.00     0.05   0.01  -0.01
    42   6     0.00   0.00  -0.00    -0.01  -0.02  -0.00    -0.00  -0.00   0.00
    43   1     0.00   0.00  -0.00     0.02   0.01   0.01     0.00   0.00  -0.00
    44   6    -0.01  -0.00   0.00     0.00  -0.00   0.00     0.00   0.00  -0.00
    45   1     0.07   0.00  -0.01    -0.03   0.02   0.00    -0.00  -0.02   0.00
    46   6    -0.00  -0.00   0.00     0.00   0.01  -0.00     0.00  -0.00  -0.00
    47   1     0.00   0.01  -0.01    -0.00  -0.04   0.02    -0.01   0.01   0.00
    48   6    -0.03  -0.04  -0.03     0.00   0.00   0.00     0.00   0.00   0.00
    49   1     0.18   0.15   0.45    -0.02  -0.01  -0.04    -0.00  -0.00  -0.01
    50   1     0.17   0.45  -0.11    -0.01  -0.04   0.01    -0.00  -0.01   0.00
    51   6    -0.01   0.00   0.00     0.00   0.00  -0.00     0.02  -0.03  -0.01
    52   1     0.03   0.02  -0.00    -0.04  -0.03   0.00    -0.11   0.13   0.03
    53   6    -0.00  -0.00  -0.00    -0.01  -0.02   0.01    -0.00   0.00   0.00
    54   1     0.01   0.03  -0.01     0.04   0.02   0.02     0.00   0.00  -0.00
    55   6     0.01   0.02  -0.00     0.02  -0.01  -0.06     0.00   0.00  -0.00
    56   1     0.13  -0.19  -0.06     0.09  -0.20   0.11    -0.00   0.00   0.00
    57   1    -0.20  -0.20   0.05    -0.26  -0.25   0.43    -0.00  -0.00  -0.00
    58   1    -0.11   0.09   0.03    -0.25   0.47   0.25     0.00  -0.00  -0.00
    59   6     0.00  -0.01   0.00     0.00   0.00   0.00    -0.00   0.00  -0.00
    60   1     0.00   0.04  -0.03     0.00  -0.01   0.01     0.00  -0.00   0.00
    61   1    -0.07   0.08  -0.00    -0.01  -0.00  -0.01     0.01  -0.01   0.00
    62   1     0.01   0.07  -0.05     0.00   0.00  -0.01    -0.00  -0.01   0.01
    63   6     0.00   0.00   0.00    -0.00  -0.01  -0.01    -0.00   0.00   0.00
    64   1    -0.00   0.02  -0.00     0.00  -0.02   0.01    -0.00  -0.00  -0.00
    65   1    -0.03  -0.02  -0.03     0.06   0.07   0.11    -0.01  -0.02  -0.03
    66   1    -0.00  -0.05   0.01    -0.00   0.14  -0.03     0.01  -0.03   0.00
    67   6     0.00   0.00  -0.00    -0.00   0.00  -0.00     0.01   0.06  -0.06
    68   1    -0.03  -0.02   0.02    -0.00  -0.01   0.00    -0.39  -0.51   0.24
    69   1     0.01   0.00   0.04     0.00  -0.00   0.01     0.23  -0.21   0.59
    70   1     0.01   0.01  -0.01     0.00   0.00   0.00     0.03  -0.06   0.10
    71   6    -0.01   0.00   0.01     0.00  -0.00  -0.00    -0.00  -0.00  -0.00
    72   1     0.18   0.06  -0.03    -0.06  -0.02   0.01     0.00   0.00  -0.00
    73   1    -0.10   0.03  -0.03     0.04  -0.01   0.01     0.00   0.00   0.00
    74   1     0.10  -0.15  -0.08    -0.04   0.06   0.02    -0.00   0.00   0.00
                    175                    176                    177
                      A                      A                      A
 Frequencies --   1512.5819              1516.6148              1820.1381
 Red. masses --      1.1179                 1.1047                11.7734
 Frc consts  --      1.5069                 1.4971                22.9805
 IR Inten    --     10.8080                25.1382               561.7228
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   8    -0.00  -0.00  -0.00     0.00  -0.00  -0.00     0.00   0.00  -0.00
     2   1    -0.00  -0.00   0.00    -0.02   0.01   0.01     0.00   0.00   0.00
     3   8    -0.00  -0.00   0.00    -0.00  -0.00   0.00     0.00  -0.00  -0.01
     4   1     0.00   0.00  -0.00     0.01   0.00  -0.00    -0.27   0.02  -0.02
     5   8     0.00  -0.00  -0.00     0.00  -0.00  -0.00    -0.02   0.00  -0.02
     6   8     0.00   0.00  -0.00     0.00   0.00  -0.00     0.00  -0.00   0.00
     7   8     0.00   0.00  -0.00    -0.01  -0.01   0.00     0.00   0.00   0.00
     8   1    -0.00  -0.01  -0.00     0.05   0.15   0.03    -0.01  -0.01  -0.00
     9   8    -0.00   0.00  -0.00    -0.01   0.01  -0.01    -0.00   0.00   0.00
    10   8    -0.01  -0.02  -0.01     0.00   0.00   0.00     0.00  -0.00  -0.00
    11   8     0.00  -0.00   0.00    -0.00  -0.00  -0.00     0.00   0.00   0.00
    12   8    -0.00   0.00  -0.00    -0.00   0.00  -0.00    -0.41   0.12  -0.26
    13   7    -0.00  -0.00   0.00    -0.00  -0.00   0.00     0.02   0.01  -0.00
    14   6     0.01  -0.01  -0.00    -0.01   0.00   0.00     0.00   0.00   0.00
    15   1    -0.02   0.07  -0.04     0.00  -0.01   0.00     0.00  -0.00  -0.00
    16   1     0.03   0.06   0.03    -0.00  -0.01  -0.00    -0.00  -0.00   0.00
    17   6    -0.00  -0.00   0.00     0.00   0.00   0.00     0.01  -0.00  -0.00
    18   6    -0.00  -0.00   0.00     0.00   0.00  -0.00    -0.00  -0.00   0.01
    19   1    -0.00  -0.00  -0.02     0.00   0.00   0.01    -0.01  -0.00  -0.01
    20   1     0.00   0.01  -0.01    -0.00  -0.01   0.02    -0.00   0.00  -0.01
    21   6    -0.01  -0.01  -0.01     0.01   0.00   0.00    -0.00   0.00  -0.00
    22   1     0.05   0.03   0.03    -0.02  -0.01  -0.01     0.00   0.00  -0.00
    23   6    -0.00   0.00   0.00    -0.00   0.00   0.00     0.64  -0.18   0.42
    24   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.00  -0.00   0.00
    25   1    -0.00  -0.00   0.00    -0.00  -0.00   0.00     0.02   0.03  -0.01
    26   1     0.00  -0.00  -0.00     0.00  -0.00  -0.00     0.01   0.00   0.01
    27   6     0.00   0.00  -0.00     0.00   0.01   0.01    -0.00  -0.01  -0.00
    28   6    -0.01   0.00   0.00     0.02  -0.01  -0.02    -0.00  -0.00  -0.00
    29   6     0.00   0.00   0.00    -0.00  -0.00   0.00    -0.00  -0.00   0.00
    30   1    -0.03  -0.01  -0.01     0.00  -0.00   0.00     0.02   0.00   0.01
    31   6     0.00   0.00  -0.00     0.00   0.00   0.00    -0.05   0.00   0.00
    32   1    -0.02  -0.01   0.00    -0.00   0.00  -0.00     0.06   0.03   0.03
    33   6     0.00  -0.00  -0.00    -0.00  -0.00  -0.00    -0.05   0.00  -0.06
    34   6     0.00  -0.00   0.00     0.00  -0.03  -0.01     0.00  -0.00   0.00
    35   1     0.00   0.01   0.00    -0.01   0.16   0.08    -0.01  -0.01  -0.00
    36   6    -0.00   0.01   0.00     0.00  -0.00  -0.00     0.00  -0.00   0.00
    37   1     0.00  -0.06   0.02     0.00   0.01  -0.00    -0.01   0.00   0.00
    38   1    -0.01  -0.03  -0.05     0.00   0.01   0.01     0.00   0.00   0.00
    39   6     0.00   0.00  -0.00     0.00   0.00  -0.00     0.01   0.02  -0.00
    40   1    -0.00   0.00   0.00    -0.00   0.00   0.00     0.01  -0.02   0.05
    41   1    -0.00  -0.00   0.00    -0.00  -0.01   0.00    -0.06  -0.07   0.00
    42   6     0.01   0.01  -0.00    -0.00  -0.00  -0.00     0.00  -0.00   0.00
    43   1    -0.01  -0.02   0.01     0.00   0.00   0.01     0.00   0.00  -0.00
    44   6    -0.00   0.00  -0.00     0.00   0.01   0.00    -0.00  -0.00  -0.01
    45   1     0.01  -0.01   0.00    -0.01  -0.03   0.01     0.01   0.00  -0.03
    46   6    -0.03   0.01   0.02     0.00   0.00  -0.00    -0.00   0.00   0.00
    47   1     0.16   0.00  -0.10    -0.02  -0.01   0.02    -0.00   0.00   0.00
    48   6    -0.00  -0.00  -0.00    -0.01  -0.01  -0.01     0.03  -0.01   0.03
    49   1     0.01   0.01   0.03     0.08   0.04   0.15    -0.06   0.01   0.02
    50   1     0.01   0.02  -0.01     0.06   0.13  -0.04    -0.04   0.10   0.03
    51   6     0.00  -0.00  -0.00    -0.00  -0.00   0.00    -0.00   0.01  -0.00
    52   1     0.00   0.01   0.00     0.00   0.00   0.00    -0.00  -0.01  -0.01
    53   6     0.00   0.00  -0.00    -0.00   0.01  -0.00     0.00  -0.00   0.00
    54   1    -0.01   0.01  -0.01     0.01  -0.05   0.04    -0.00   0.00  -0.00
    55   6    -0.00   0.00   0.01     0.00  -0.00  -0.00     0.00  -0.00  -0.00
    56   1     0.00   0.01  -0.03    -0.01   0.01   0.01    -0.00  -0.00   0.00
    57   1     0.02   0.02  -0.07     0.01   0.01   0.02    -0.00  -0.00   0.00
    58   1     0.03  -0.08  -0.04    -0.00   0.02   0.01    -0.00   0.00   0.00
    59   6    -0.00   0.00  -0.00    -0.03   0.05  -0.04     0.00  -0.00   0.00
    60   1     0.00   0.00  -0.00     0.06  -0.02  -0.00    -0.00   0.00  -0.00
    61   1     0.05  -0.02   0.02     0.57  -0.25   0.23    -0.00   0.00   0.00
    62   1    -0.01  -0.04   0.04    -0.13  -0.46   0.44     0.00   0.00  -0.00
    63   6     0.00  -0.07  -0.04    -0.00   0.01   0.00    -0.00   0.00   0.00
    64   1     0.01   0.06   0.07    -0.00  -0.01  -0.01    -0.00  -0.00  -0.00
    65   1     0.16   0.33   0.55    -0.01  -0.02  -0.04    -0.00  -0.00  -0.00
    66   1    -0.10   0.66  -0.10     0.01  -0.05   0.01     0.00  -0.00   0.00
    67   6     0.00   0.00  -0.00    -0.00  -0.00   0.00    -0.00   0.00  -0.00
    68   1    -0.02  -0.02   0.01     0.00   0.01  -0.00    -0.00  -0.00  -0.00
    69   1     0.01  -0.01   0.03    -0.00   0.00  -0.01     0.00  -0.00   0.00
    70   1     0.00  -0.00   0.00     0.00   0.00  -0.00    -0.00  -0.00   0.00
    71   6    -0.00   0.00   0.00     0.00   0.00   0.00    -0.00   0.00  -0.00
    72   1     0.02   0.01  -0.00    -0.01  -0.00   0.00     0.01   0.00  -0.00
    73   1    -0.01   0.00  -0.00     0.00  -0.01   0.00     0.01   0.01   0.00
    74   1     0.01  -0.01  -0.00    -0.00   0.01  -0.00     0.01  -0.01   0.02
                    178                    179                    180
                      A                      A                      A
 Frequencies --   2968.0977              2980.1798              2990.7138
 Red. masses --      1.0845                 1.0376                 1.0427
 Frc consts  --      5.6288                 5.4298                 5.4950
 IR Inten    --     83.8906                77.7028                58.7114
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   8    -0.00   0.00  -0.00     0.00  -0.00   0.00     0.00   0.00  -0.00
     2   1     0.00  -0.00   0.00    -0.00   0.00  -0.00     0.00   0.00   0.00
     3   8    -0.00  -0.00   0.00     0.00  -0.00  -0.00    -0.00   0.00   0.00
     4   1     0.00   0.00  -0.00    -0.00   0.00   0.00     0.00  -0.00  -0.00
     5   8    -0.00  -0.00   0.00     0.00  -0.00  -0.00    -0.00   0.00  -0.00
     6   8    -0.00  -0.00   0.00     0.00   0.00  -0.00    -0.00   0.00  -0.00
     7   8     0.00   0.00  -0.00     0.00  -0.00  -0.00     0.00   0.00  -0.00
     8   1    -0.00  -0.00   0.00     0.00  -0.00  -0.00    -0.00  -0.00  -0.00
     9   8    -0.00   0.00  -0.00     0.00  -0.00  -0.00    -0.00   0.00   0.00
    10   8     0.00  -0.00  -0.00     0.00  -0.00  -0.00     0.00   0.00  -0.00
    11   8     0.00   0.00   0.00    -0.00  -0.00  -0.00     0.00   0.00   0.00
    12   8    -0.00   0.00  -0.00     0.00  -0.00   0.00    -0.00   0.00  -0.00
    13   7    -0.00  -0.00  -0.00     0.00   0.00   0.00     0.00   0.00  -0.00
    14   6    -0.00   0.00  -0.00     0.00   0.00  -0.00     0.00   0.00  -0.00
    15   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.00  -0.00  -0.00
    16   1     0.00  -0.00   0.00    -0.00  -0.00   0.00     0.00  -0.00   0.00
    17   6    -0.00  -0.00   0.00    -0.00   0.00  -0.00    -0.00   0.00   0.00
    18   6    -0.00  -0.00   0.00     0.00  -0.00  -0.00     0.00  -0.00   0.00
    19   1     0.00   0.00   0.00    -0.00  -0.00  -0.00    -0.00  -0.00   0.00
    20   1    -0.00   0.00   0.00     0.00   0.00   0.00    -0.00   0.00   0.00
    21   6     0.01   0.05  -0.07    -0.00  -0.00   0.00    -0.00   0.00  -0.00
    22   1    -0.11  -0.59   0.79     0.00   0.01  -0.02     0.00  -0.00   0.00
    23   6     0.00  -0.00   0.00    -0.00   0.00  -0.00     0.00  -0.00   0.00
    24   6    -0.00  -0.00   0.00     0.00   0.00  -0.00    -0.00  -0.00  -0.00
    25   1    -0.00   0.00  -0.00    -0.00  -0.00  -0.00     0.00   0.00   0.02
    26   1     0.00   0.00  -0.00    -0.00  -0.00   0.00     0.01   0.01  -0.01
    27   6     0.00   0.00   0.00    -0.00   0.00  -0.00    -0.00  -0.00   0.00
    28   6     0.00  -0.00   0.00    -0.00  -0.00   0.00    -0.00  -0.00   0.00
    29   6    -0.00  -0.00   0.00     0.00   0.00  -0.00     0.00   0.00  -0.00
    30   1     0.00   0.01  -0.03    -0.00  -0.00   0.00    -0.01  -0.01   0.03
    31   6     0.00   0.00  -0.00    -0.00  -0.00   0.00     0.00   0.00  -0.00
    32   1    -0.00   0.00   0.00     0.00  -0.00  -0.00     0.00  -0.00  -0.00
    33   6     0.00  -0.00  -0.00    -0.00  -0.00  -0.00     0.00  -0.00   0.00
    34   6    -0.00   0.00  -0.00     0.00  -0.00   0.00    -0.00  -0.00  -0.00
    35   1     0.00  -0.00   0.00    -0.00   0.00  -0.00     0.00  -0.00   0.00
    36   6     0.00  -0.00  -0.00     0.00   0.00  -0.00     0.00   0.00   0.00
    37   1    -0.00  -0.00  -0.00    -0.00  -0.00  -0.00    -0.00  -0.00  -0.00
    38   1    -0.00   0.00  -0.00     0.00  -0.00   0.00     0.00  -0.01   0.00
    39   6    -0.00   0.00   0.00     0.00  -0.00  -0.00    -0.00   0.00  -0.00
    40   1     0.00  -0.00   0.00    -0.00   0.00  -0.00    -0.00   0.00  -0.00
    41   1    -0.00  -0.00  -0.00     0.00   0.00   0.00     0.00  -0.00   0.00
    42   6     0.00  -0.00   0.00    -0.00   0.00  -0.00     0.00  -0.00   0.00
    43   1    -0.02   0.02  -0.00     0.01  -0.01   0.00    -0.00   0.00  -0.00
    44   6    -0.00   0.00  -0.00     0.00  -0.00  -0.00     0.00   0.00  -0.00
    45   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.00   0.00
    46   6    -0.00  -0.00  -0.00     0.00   0.00   0.01    -0.00  -0.00   0.00
    47   1     0.02   0.01   0.02    -0.03  -0.03  -0.06    -0.00  -0.00  -0.00
    48   6    -0.00  -0.00   0.00     0.00   0.00  -0.00     0.00   0.00  -0.00
    49   1     0.00   0.00  -0.00    -0.00  -0.00   0.00    -0.00  -0.00   0.00
    50   1    -0.00  -0.00   0.00     0.00   0.00   0.00    -0.00  -0.00  -0.00
    51   6    -0.00   0.00  -0.00     0.00  -0.00   0.00     0.01  -0.00   0.03
    52   1     0.00  -0.00   0.00    -0.00   0.00  -0.00    -0.07   0.03  -0.33
    53   6    -0.00   0.00   0.00     0.00  -0.00  -0.00    -0.00   0.00   0.00
    54   1     0.01  -0.01  -0.02    -0.00   0.00   0.00     0.00  -0.00  -0.00
    55   6    -0.00   0.00   0.00     0.00   0.00  -0.00    -0.00  -0.00   0.00
    56   1    -0.02  -0.01  -0.00     0.01   0.00   0.00    -0.02  -0.01  -0.00
    57   1     0.04  -0.03   0.01    -0.01   0.01  -0.00     0.02  -0.02   0.00
    58   1     0.01   0.02  -0.01    -0.00  -0.01   0.02     0.01   0.04  -0.05
    59   6    -0.00   0.00  -0.00     0.00  -0.00   0.00    -0.00   0.00  -0.00
    60   1    -0.00  -0.00  -0.00     0.00   0.00   0.00    -0.00  -0.00  -0.00
    61   1    -0.00  -0.00   0.00     0.00   0.00  -0.00    -0.00  -0.00   0.00
    62   1     0.00   0.00   0.00    -0.00  -0.00  -0.00     0.00   0.00   0.00
    63   6    -0.00  -0.00  -0.00    -0.01  -0.04  -0.03     0.00   0.00   0.00
    64   1    -0.01  -0.00   0.00    -0.29  -0.05   0.06     0.00   0.00  -0.00
    65   1     0.00   0.01  -0.01     0.03   0.50  -0.35    -0.00  -0.00   0.00
    66   1     0.01   0.00   0.02     0.36   0.10   0.63    -0.00  -0.00  -0.00
    67   6     0.00  -0.00   0.00     0.00   0.00  -0.00    -0.00   0.02  -0.04
    68   1    -0.00  -0.00  -0.00     0.00   0.00   0.00     0.34   0.09   0.61
    69   1     0.00   0.00  -0.00    -0.00  -0.00   0.00    -0.49  -0.21   0.08
    70   1    -0.00   0.00   0.00     0.00  -0.00  -0.00     0.15  -0.19  -0.17
    71   6    -0.00  -0.00  -0.00     0.00  -0.00   0.00    -0.00   0.00  -0.00
    72   1     0.00  -0.00  -0.00    -0.00   0.00   0.00     0.00  -0.00  -0.00
    73   1    -0.00  -0.00   0.00     0.00  -0.00  -0.00    -0.00   0.00   0.00
    74   1     0.00   0.00  -0.00    -0.00  -0.00   0.00     0.00   0.00   0.00
                    181                    182                    183
                      A                      A                      A
 Frequencies --   2991.9163              2996.6511              3009.9169
 Red. masses --      1.0408                 1.0793                 1.0854
 Frc consts  --      5.4894                 5.7104                 5.7934
 IR Inten    --     94.0661                63.7085                58.4170
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   8    -0.00   0.00  -0.00     0.00   0.00  -0.00     0.00   0.00   0.00
     2   1     0.00  -0.00   0.00     0.00   0.00   0.00    -0.00   0.00  -0.00
     3   8    -0.00   0.00   0.00    -0.00   0.00  -0.00     0.00  -0.00  -0.00
     4   1     0.00  -0.00   0.00     0.00  -0.00   0.00     0.00   0.00   0.00
     5   8    -0.00   0.00   0.00    -0.00   0.00   0.00    -0.00   0.00   0.00
     6   8    -0.00   0.00  -0.00     0.00  -0.00  -0.00     0.00   0.00   0.00
     7   8     0.00   0.00  -0.00    -0.00  -0.00   0.00     0.00  -0.00   0.00
     8   1    -0.00  -0.00   0.00     0.00   0.00  -0.00     0.00  -0.00  -0.00
     9   8    -0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   8    -0.00   0.00  -0.00     0.00   0.00  -0.00    -0.00  -0.00  -0.00
    11   8    -0.00  -0.00  -0.00     0.00  -0.00  -0.00    -0.00  -0.00   0.00
    12   8    -0.00   0.00  -0.00    -0.00   0.00  -0.00    -0.00   0.00  -0.00
    13   7    -0.00  -0.00  -0.00     0.00   0.00  -0.00    -0.00   0.00   0.00
    14   6    -0.00  -0.00  -0.00     0.00  -0.00   0.00     0.00   0.00   0.00
    15   1     0.00   0.00   0.00     0.00  -0.00   0.00    -0.03  -0.01  -0.01
    16   1    -0.00  -0.00   0.00    -0.00   0.00  -0.00    -0.00   0.01  -0.03
    17   6     0.00  -0.00   0.00    -0.00   0.00  -0.00    -0.00   0.00  -0.00
    18   6    -0.00  -0.00   0.00     0.00  -0.00   0.00    -0.00   0.00   0.00
    19   1     0.00   0.00   0.00    -0.00  -0.00  -0.00     0.00  -0.00  -0.00
    20   1    -0.00   0.00   0.00    -0.00   0.00   0.00     0.00  -0.02  -0.00
    21   6     0.00   0.00  -0.00     0.00  -0.00   0.00    -0.00  -0.00   0.00
    22   1    -0.01  -0.03   0.04     0.00   0.00  -0.00     0.00   0.02  -0.03
    23   6     0.00  -0.00   0.00     0.00  -0.00   0.00     0.00  -0.00  -0.00
    24   6    -0.00  -0.00  -0.00    -0.00  -0.00   0.01     0.00   0.00   0.00
    25   1     0.00   0.00   0.00    -0.01  -0.01  -0.04    -0.00  -0.00  -0.00
    26   1     0.00   0.00  -0.00     0.01   0.04  -0.02    -0.00  -0.00   0.00
    27   6     0.00   0.00   0.00    -0.00  -0.00  -0.00    -0.00  -0.00  -0.00
    28   6     0.00  -0.00   0.00    -0.00   0.00  -0.00    -0.00  -0.00   0.00
    29   6    -0.00   0.00  -0.00    -0.00  -0.00   0.01     0.00  -0.00   0.00
    30   1    -0.00  -0.00   0.00     0.02   0.04  -0.10     0.00   0.00  -0.00
    31   6     0.00   0.00   0.00    -0.00  -0.00   0.00     0.00  -0.00  -0.00
    32   1     0.00  -0.00  -0.00    -0.00  -0.00   0.00    -0.00   0.00   0.00
    33   6     0.00   0.00   0.00    -0.00   0.00  -0.00    -0.00   0.00   0.00
    34   6    -0.00   0.00  -0.00    -0.00   0.00   0.00     0.00  -0.00   0.00
    35   1     0.00  -0.00   0.00     0.00  -0.00   0.00    -0.00   0.00  -0.00
    36   6     0.00  -0.00  -0.00     0.00   0.00  -0.00     0.00   0.00   0.00
    37   1    -0.00   0.00   0.00    -0.00  -0.00  -0.00    -0.01  -0.00  -0.03
    38   1    -0.00   0.00  -0.00     0.00  -0.01   0.01     0.00  -0.00   0.00
    39   6    -0.00   0.00   0.00    -0.00  -0.00   0.00     0.00   0.00   0.00
    40   1     0.00  -0.00   0.00     0.01   0.00   0.00     0.00   0.00  -0.00
    41   1     0.00  -0.00  -0.00    -0.00   0.00  -0.01    -0.00  -0.00  -0.00
    42   6    -0.00  -0.00   0.00     0.00  -0.00   0.00    -0.00  -0.00  -0.00
    43   1    -0.00   0.00  -0.00    -0.00   0.00  -0.00     0.01  -0.01   0.00
    44   6    -0.00  -0.00  -0.00     0.00   0.00   0.00     0.00   0.00   0.00
    45   1     0.00  -0.00   0.00    -0.00   0.00  -0.01    -0.00  -0.00  -0.00
    46   6    -0.00  -0.00  -0.00    -0.00  -0.00  -0.00    -0.04  -0.04  -0.06
    47   1     0.02   0.02   0.03     0.00   0.00   0.00     0.48   0.43   0.75
    48   6     0.00  -0.00   0.00     0.00   0.00   0.00     0.00   0.00  -0.00
    49   1     0.00   0.00  -0.00    -0.00  -0.00   0.00    -0.00  -0.00   0.00
    50   1    -0.00  -0.00  -0.00    -0.00  -0.00  -0.00    -0.00  -0.00  -0.00
    51   6     0.00  -0.00   0.00    -0.01   0.01  -0.08    -0.00   0.00  -0.00
    52   1    -0.01   0.00  -0.04     0.17  -0.07   0.90     0.00  -0.00   0.00
    53   6    -0.00   0.00   0.00     0.00  -0.00  -0.00     0.00  -0.00  -0.00
    54   1     0.01  -0.01  -0.01    -0.00   0.00   0.01    -0.00   0.00   0.00
    55   6     0.02   0.00  -0.05     0.00   0.00  -0.00    -0.00  -0.00   0.00
    56   1     0.27   0.15   0.04     0.00   0.00   0.00    -0.01  -0.00  -0.00
    57   1    -0.33   0.31  -0.05    -0.01   0.01  -0.00     0.01  -0.01   0.00
    58   1    -0.15  -0.49   0.65    -0.00  -0.01   0.01     0.01   0.02  -0.02
    59   6    -0.00   0.00  -0.00    -0.00   0.00  -0.00     0.00  -0.00   0.00
    60   1    -0.00  -0.00  -0.00    -0.00  -0.00  -0.00     0.00   0.00   0.00
    61   1    -0.00  -0.00   0.00    -0.00  -0.00   0.00     0.00   0.00  -0.00
    62   1     0.00   0.00   0.00     0.00  -0.00   0.00    -0.00  -0.00  -0.00
    63   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.00  -0.00  -0.01
    64   1     0.01   0.00  -0.00     0.00   0.00  -0.00    -0.02  -0.00   0.01
    65   1    -0.00  -0.01   0.01    -0.00  -0.00   0.00    -0.00  -0.01   0.01
    66   1    -0.01  -0.00  -0.01    -0.00  -0.00  -0.00     0.04   0.02   0.09
    67   6     0.00   0.00  -0.00    -0.00   0.01  -0.02     0.00  -0.00   0.00
    68   1     0.02   0.01   0.04     0.14   0.03   0.25    -0.00  -0.00  -0.00
    69   1    -0.03  -0.01   0.01    -0.16  -0.07   0.03     0.00   0.00  -0.00
    70   1     0.01  -0.01  -0.01     0.06  -0.07  -0.06    -0.00   0.00   0.00
    71   6    -0.00   0.00  -0.00    -0.00   0.00  -0.00    -0.00   0.00  -0.00
    72   1     0.00  -0.00  -0.00     0.00  -0.00  -0.00     0.00  -0.00  -0.00
    73   1    -0.00  -0.00   0.00    -0.00   0.00   0.00    -0.00  -0.00   0.00
    74   1     0.00   0.00  -0.00     0.00   0.00   0.00     0.00   0.00  -0.00
                    184                    185                    186
                      A                      A                      A
 Frequencies --   3038.7782              3044.3757              3045.2977
 Red. masses --      1.0349                 1.0682                 1.0701
 Frc consts  --      5.6307                 5.8333                 5.8472
 IR Inten    --     51.9661                58.6325                50.0059
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   8     0.00  -0.00  -0.00     0.00  -0.00   0.00     0.00  -0.00   0.00
     2   1     0.00  -0.00  -0.00     0.00   0.00  -0.00     0.00   0.00  -0.00
     3   8    -0.00   0.00   0.00    -0.00   0.00   0.00    -0.00  -0.00   0.00
     4   1    -0.00  -0.00  -0.00    -0.00  -0.00  -0.02    -0.00  -0.00  -0.01
     5   8     0.00   0.00  -0.00     0.00  -0.00  -0.00     0.00  -0.00  -0.00
     6   8     0.00   0.00  -0.00    -0.00   0.00  -0.00     0.00  -0.00   0.00
     7   8     0.00  -0.00  -0.00     0.00  -0.00  -0.00     0.00  -0.00  -0.00
     8   1    -0.00   0.00   0.01    -0.00   0.00   0.00    -0.00   0.00   0.00
     9   8    -0.00   0.00  -0.00    -0.00  -0.00  -0.00    -0.00  -0.00  -0.00
    10   8    -0.00   0.00   0.00    -0.00   0.00   0.00    -0.00   0.00   0.00
    11   8    -0.00  -0.00  -0.00    -0.00  -0.00  -0.00     0.00   0.00   0.00
    12   8     0.00  -0.00   0.00     0.00  -0.00  -0.00    -0.00   0.00  -0.00
    13   7    -0.00   0.00   0.00     0.00  -0.00   0.00     0.00   0.00   0.00
    14   6    -0.00   0.00   0.00    -0.00  -0.00   0.00     0.00  -0.00   0.00
    15   1    -0.00  -0.00  -0.00     0.00   0.00   0.00     0.00   0.00   0.00
    16   1    -0.00   0.00  -0.00    -0.00   0.00  -0.00    -0.00   0.00  -0.00
    17   6     0.00   0.00  -0.00     0.00  -0.00   0.00     0.00  -0.00   0.00
    18   6    -0.00   0.00   0.00     0.00  -0.00  -0.00     0.00  -0.00  -0.00
    19   1     0.00   0.00  -0.00    -0.00  -0.00   0.00    -0.00  -0.00   0.00
    20   1     0.00  -0.02  -0.00    -0.00   0.01   0.00    -0.00   0.01   0.00
    21   6     0.00  -0.00   0.00     0.00  -0.00   0.00     0.00  -0.00   0.00
    22   1     0.00   0.00  -0.00     0.00   0.00  -0.00     0.00   0.00  -0.00
    23   6    -0.00   0.00   0.00     0.00   0.00  -0.00     0.00   0.00   0.00
    24   6     0.00   0.00  -0.00     0.00   0.00  -0.00    -0.00  -0.00   0.01
    25   1     0.00   0.00   0.00     0.01   0.00   0.03    -0.01  -0.00  -0.03
    26   1    -0.00  -0.00   0.00    -0.01  -0.02   0.01     0.02   0.05  -0.03
    27   6     0.00   0.00   0.00    -0.00   0.00  -0.00    -0.00   0.00  -0.00
    28   6     0.00  -0.00  -0.00     0.00  -0.00   0.00     0.00  -0.00   0.00
    29   6     0.00   0.00  -0.00     0.00   0.00  -0.00    -0.00  -0.00   0.00
    30   1    -0.00  -0.00   0.01    -0.00  -0.00   0.01     0.00   0.00  -0.01
    31   6    -0.00   0.00   0.00    -0.00  -0.00  -0.00    -0.00  -0.00  -0.00
    32   1     0.00  -0.00  -0.00    -0.00   0.00   0.00     0.00   0.00   0.00
    33   6    -0.00   0.00   0.00    -0.00   0.00   0.00    -0.00  -0.00  -0.00
    34   6     0.01  -0.00   0.00    -0.02   0.01  -0.02    -0.02   0.01  -0.02
    35   1    -0.07   0.04  -0.06     0.29  -0.14   0.28     0.22  -0.10   0.21
    36   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    37   1    -0.00  -0.00  -0.00    -0.00  -0.00  -0.00    -0.00  -0.00  -0.00
    38   1     0.00  -0.00   0.00     0.00   0.00   0.00     0.00  -0.00   0.00
    39   6     0.00   0.00   0.00    -0.01   0.00   0.04     0.01  -0.00  -0.06
    40   1     0.00   0.00   0.00     0.17   0.01   0.03    -0.27  -0.01  -0.05
    41   1    -0.00  -0.00  -0.01    -0.07  -0.04  -0.50     0.11   0.06   0.78
    42   6    -0.00   0.00  -0.00    -0.00   0.00  -0.00     0.00  -0.00  -0.00
    43   1     0.00  -0.00   0.00     0.00  -0.00   0.00    -0.00   0.00  -0.00
    44   6    -0.00   0.00  -0.00     0.00  -0.00   0.00     0.00  -0.00   0.00
    45   1     0.00  -0.00   0.00    -0.00  -0.00  -0.01    -0.00  -0.00  -0.03
    46   6    -0.00  -0.00  -0.00    -0.00  -0.00  -0.00    -0.00  -0.00  -0.00
    47   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    48   6    -0.00  -0.01  -0.00    -0.02  -0.05  -0.01    -0.01  -0.03  -0.00
    49   1     0.04   0.11  -0.06     0.19   0.51  -0.28     0.12   0.31  -0.17
    50   1     0.01   0.01   0.07     0.05   0.04   0.38     0.03   0.02   0.22
    51   6    -0.00  -0.00   0.00     0.00  -0.00   0.00    -0.00   0.00  -0.00
    52   1     0.00  -0.00   0.00    -0.00   0.00  -0.00     0.00  -0.00   0.01
    53   6    -0.00   0.00   0.00    -0.00   0.00   0.00    -0.00   0.00   0.00
    54   1     0.00  -0.00  -0.01     0.00  -0.00  -0.00     0.00  -0.00  -0.00
    55   6    -0.00  -0.00   0.00    -0.00   0.00   0.00    -0.00   0.00  -0.00
    56   1    -0.00  -0.00  -0.00    -0.00  -0.00  -0.00     0.00   0.00   0.00
    57   1     0.00  -0.00   0.00     0.00  -0.00   0.00     0.00  -0.00   0.00
    58   1     0.00   0.00  -0.00     0.00   0.00  -0.00    -0.00  -0.00   0.00
    59   6    -0.03   0.03  -0.02     0.00  -0.00   0.00    -0.00  -0.00   0.00
    60   1    -0.07  -0.24  -0.34     0.01   0.02   0.03     0.00   0.01   0.01
    61   1    -0.28  -0.19   0.41     0.03   0.02  -0.04     0.01   0.01  -0.02
    62   1     0.69  -0.00   0.14    -0.04  -0.00  -0.01    -0.01  -0.00  -0.00
    63   6    -0.00  -0.00  -0.00    -0.00  -0.00  -0.00     0.00  -0.00  -0.00
    64   1    -0.00   0.00   0.00    -0.00  -0.00   0.00    -0.00  -0.00   0.00
    65   1     0.00   0.00  -0.00    -0.00   0.00  -0.00     0.00   0.00  -0.00
    66   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    67   6     0.00  -0.00   0.00    -0.00  -0.00  -0.00     0.00   0.00   0.00
    68   1    -0.00  -0.00  -0.00     0.00   0.00   0.00    -0.00  -0.00  -0.00
    69   1     0.00   0.00  -0.00     0.00   0.00  -0.00    -0.01  -0.00   0.00
    70   1    -0.00   0.00   0.00    -0.00  -0.00  -0.00     0.00  -0.00  -0.00
    71   6     0.00  -0.00   0.00     0.00  -0.00   0.00    -0.00   0.00  -0.00
    72   1    -0.00   0.00   0.00    -0.00   0.00   0.00     0.00  -0.00  -0.00
    73   1     0.00   0.00  -0.01     0.00   0.00  -0.00    -0.00  -0.00   0.01
    74   1    -0.00  -0.00   0.00    -0.00  -0.00   0.00     0.00   0.00   0.00
                    187                    188                    189
                      A                      A                      A
 Frequencies --   3046.5173              3049.2415              3052.3019
 Red. masses --      1.0423                 1.1061                 1.0709
 Frc consts  --      5.6996                 6.0594                 5.8781
 IR Inten    --     32.0669                64.8734                51.3871
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   8     0.00   0.00   0.00     0.00   0.00  -0.00    -0.00   0.00   0.00
     2   1     0.00   0.00   0.00    -0.00   0.00   0.00    -0.00  -0.00  -0.00
     3   8    -0.00   0.00   0.00     0.00   0.00  -0.00     0.00  -0.00  -0.00
     4   1    -0.00   0.00  -0.00    -0.00  -0.00  -0.00    -0.00   0.00   0.00
     5   8    -0.00  -0.00   0.00     0.00   0.00  -0.00     0.00  -0.00   0.00
     6   8     0.00   0.00  -0.00    -0.00   0.00  -0.00    -0.00   0.00  -0.00
     7   8    -0.00  -0.00   0.00     0.00   0.00  -0.00    -0.00  -0.00  -0.00
     8   1     0.00   0.00  -0.00     0.00  -0.00  -0.00     0.00   0.00   0.00
     9   8     0.00  -0.00   0.00    -0.00   0.00  -0.00     0.00  -0.00  -0.00
    10   8    -0.00  -0.00  -0.00     0.00  -0.00  -0.00     0.00   0.00   0.00
    11   8    -0.00  -0.00  -0.00     0.00   0.00   0.00    -0.00  -0.00  -0.00
    12   8    -0.00  -0.00   0.00    -0.00  -0.00  -0.00     0.00  -0.00   0.00
    13   7    -0.00   0.00   0.00    -0.00   0.00  -0.00    -0.00  -0.00  -0.00
    14   6     0.00   0.00  -0.00     0.00   0.00   0.00    -0.00  -0.00   0.00
    15   1    -0.00  -0.00  -0.00    -0.01  -0.00  -0.00     0.01   0.00   0.00
    16   1     0.00  -0.00   0.01     0.00   0.00  -0.00    -0.00   0.01  -0.02
    17   6     0.00  -0.00  -0.00     0.00   0.00   0.00     0.00   0.00  -0.00
    18   6    -0.01   0.02   0.01     0.00  -0.00  -0.00     0.04  -0.06  -0.02
    19   1     0.06   0.05  -0.01    -0.00  -0.00   0.00    -0.20  -0.14   0.02
    20   1     0.06  -0.26  -0.07    -0.00   0.01   0.00    -0.22   0.86   0.23
    21   6     0.00  -0.00   0.00    -0.00   0.00  -0.00     0.00  -0.00   0.00
    22   1     0.00   0.00  -0.00    -0.00  -0.00   0.00    -0.00   0.00   0.00
    23   6     0.00   0.00  -0.00     0.00   0.00   0.00    -0.00   0.00   0.00
    24   6     0.00   0.00  -0.00     0.00   0.00  -0.00     0.00   0.00   0.00
    25   1    -0.00  -0.00  -0.00     0.00   0.00   0.00    -0.00  -0.00  -0.00
    26   1    -0.00  -0.00   0.00    -0.00  -0.00   0.00    -0.00  -0.00   0.00
    27   6    -0.00   0.00  -0.00     0.00  -0.00   0.00     0.00   0.00   0.00
    28   6     0.00   0.00   0.00    -0.00  -0.00   0.00     0.00  -0.00   0.00
    29   6     0.00   0.00  -0.00     0.00   0.00  -0.00     0.00   0.00  -0.00
    30   1    -0.00  -0.00   0.01    -0.00  -0.00   0.00    -0.01  -0.01   0.03
    31   6     0.00  -0.00  -0.00    -0.00  -0.00   0.00    -0.00  -0.00   0.00
    32   1    -0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.00  -0.00
    33   6     0.00   0.00   0.00     0.00   0.00  -0.00     0.00   0.00  -0.00
    34   6     0.00  -0.00   0.00    -0.00   0.00  -0.00    -0.00  -0.00  -0.00
    35   1    -0.00   0.00  -0.00     0.00  -0.00   0.00     0.00  -0.00   0.00
    36   6     0.00   0.00   0.00     0.00  -0.00   0.00    -0.00  -0.00  -0.00
    37   1    -0.00  -0.00  -0.00    -0.00  -0.00  -0.00     0.00   0.00   0.01
    38   1     0.00  -0.00   0.00    -0.00   0.00  -0.00    -0.00   0.01  -0.00
    39   6    -0.00   0.00   0.00    -0.00   0.00   0.00    -0.00   0.00   0.00
    40   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    41   1    -0.00  -0.00  -0.01    -0.00  -0.00  -0.00    -0.00  -0.00  -0.01
    42   6    -0.00   0.00  -0.00    -0.00   0.00  -0.00    -0.00   0.00  -0.00
    43   1     0.00  -0.00   0.00     0.03  -0.02   0.00     0.00  -0.00   0.00
    44   6    -0.00  -0.00  -0.00    -0.00  -0.00  -0.00    -0.00  -0.00  -0.00
    45   1     0.00  -0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    46   6     0.00   0.00   0.00    -0.00  -0.00  -0.01    -0.00  -0.00  -0.00
    47   1    -0.00  -0.00  -0.01     0.03   0.03   0.06     0.01   0.01   0.01
    48   6    -0.00  -0.00  -0.00     0.00   0.00   0.00     0.00   0.00   0.00
    49   1     0.00   0.00  -0.00    -0.00  -0.00   0.00    -0.00  -0.01   0.01
    50   1     0.00   0.00   0.00    -0.00  -0.00  -0.00    -0.00  -0.00  -0.01
    51   6    -0.00  -0.00   0.00     0.00  -0.00   0.00    -0.00  -0.00  -0.00
    52   1    -0.00   0.00  -0.00    -0.00   0.00  -0.00     0.00   0.00   0.00
    53   6     0.00  -0.00  -0.00    -0.00   0.00   0.00    -0.00   0.00   0.00
    54   1    -0.00   0.00   0.00     0.00  -0.00  -0.00     0.00  -0.00  -0.00
    55   6    -0.00  -0.00   0.00    -0.00   0.00  -0.00    -0.00   0.00   0.00
    56   1    -0.00  -0.00  -0.00    -0.00  -0.00  -0.00    -0.00  -0.00  -0.00
    57   1     0.00  -0.00   0.00     0.00  -0.00   0.00     0.00  -0.00   0.00
    58   1     0.00   0.00  -0.00    -0.00  -0.00   0.00     0.00   0.00  -0.00
    59   6    -0.00   0.00  -0.00     0.00   0.00  -0.00    -0.00   0.00  -0.00
    60   1    -0.00  -0.00  -0.00    -0.00  -0.00  -0.00    -0.00  -0.01  -0.01
    61   1    -0.00  -0.00   0.00    -0.00  -0.00   0.00    -0.01  -0.00   0.01
    62   1     0.00  -0.00   0.00     0.00  -0.00   0.00     0.02  -0.00   0.00
    63   6    -0.00  -0.00  -0.00     0.03  -0.04   0.08    -0.00   0.00  -0.00
    64   1     0.00   0.00  -0.00    -0.03  -0.01   0.02    -0.00   0.00  -0.00
    65   1    -0.00  -0.00   0.00     0.06   0.63  -0.43    -0.00  -0.01   0.01
    66   1     0.00   0.00   0.00    -0.32  -0.10  -0.54     0.01   0.00   0.01
    67   6     0.00  -0.00   0.00    -0.00  -0.00  -0.00    -0.00  -0.00   0.00
    68   1    -0.00  -0.00  -0.00     0.00   0.00   0.00    -0.00  -0.00  -0.00
    69   1    -0.00   0.00   0.00     0.00   0.00  -0.00     0.00   0.00  -0.00
    70   1    -0.00   0.00   0.00    -0.00   0.00   0.00     0.00  -0.00  -0.00
    71   6    -0.02   0.01  -0.05    -0.00   0.00  -0.00    -0.01   0.01  -0.01
    72   1     0.11  -0.42  -0.12     0.00  -0.00  -0.00     0.05  -0.19  -0.05
    73   1    -0.26  -0.01   0.66    -0.00  -0.00   0.00    -0.06  -0.00   0.17
    74   1     0.37   0.26  -0.01     0.00   0.00  -0.00     0.11   0.08  -0.00
                    190                    191                    192
                      A                      A                      A
 Frequencies --   3057.9161              3060.8459              3065.1675
 Red. masses --      1.0768                 1.0854                 1.0842
 Frc consts  --      5.9324                 5.9915                 6.0015
 IR Inten    --     29.4155                27.9746                10.4013
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   8     0.00  -0.00   0.00    -0.00   0.00  -0.00    -0.00   0.00  -0.00
     2   1     0.00   0.00  -0.00     0.00  -0.00   0.00     0.00   0.00   0.00
     3   8     0.00  -0.00  -0.00    -0.00   0.00   0.00    -0.00   0.00   0.00
     4   1     0.00   0.00   0.01     0.00  -0.00  -0.00     0.00  -0.00  -0.00
     5   8    -0.00  -0.00   0.00    -0.00   0.00  -0.00    -0.00  -0.00   0.00
     6   8    -0.00   0.00  -0.00    -0.00  -0.00  -0.00     0.00  -0.00  -0.00
     7   8     0.00  -0.00  -0.00     0.00   0.00  -0.00    -0.00   0.00   0.00
     8   1    -0.00   0.00   0.00    -0.00  -0.00   0.00     0.00  -0.00  -0.00
     9   8    -0.00  -0.00  -0.00     0.00   0.00   0.00     0.00   0.00   0.00
    10   8    -0.00   0.00   0.00     0.00  -0.00  -0.00    -0.00  -0.00   0.00
    11   8    -0.00  -0.00  -0.00     0.00  -0.00   0.00     0.00  -0.00  -0.00
    12   8    -0.00  -0.00   0.00    -0.00   0.00  -0.00    -0.00   0.00  -0.00
    13   7     0.00  -0.00   0.00    -0.00   0.00  -0.00     0.00  -0.00  -0.00
    14   6    -0.00  -0.00   0.00     0.00   0.00  -0.00     0.00   0.00  -0.00
    15   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.00  -0.00  -0.00
    16   1    -0.00   0.00  -0.00    -0.00  -0.00   0.00     0.00  -0.00   0.00
    17   6     0.00  -0.00  -0.00    -0.00   0.00  -0.00    -0.00  -0.00   0.00
    18   6    -0.00   0.00   0.00    -0.00   0.00   0.00    -0.00   0.00   0.00
    19   1     0.00   0.00  -0.00     0.01   0.00  -0.00     0.00   0.00  -0.00
    20   1     0.00  -0.01  -0.00     0.01  -0.03  -0.01     0.00  -0.00  -0.00
    21   6     0.00   0.00  -0.00     0.00   0.00  -0.00    -0.00  -0.00   0.00
    22   1    -0.00  -0.00   0.00    -0.00  -0.02   0.02     0.00   0.00  -0.00
    23   6     0.00   0.00  -0.00     0.00  -0.00   0.00    -0.00   0.00   0.00
    24   6     0.00   0.00   0.00     0.00   0.00   0.00     0.02   0.04   0.02
    25   1    -0.00  -0.00  -0.02    -0.01  -0.00  -0.04    -0.10  -0.06  -0.47
    26   1    -0.01  -0.02   0.01    -0.01  -0.01   0.01    -0.17  -0.42   0.27
    27   6    -0.00   0.00  -0.00     0.00  -0.00   0.00     0.00  -0.00   0.00
    28   6     0.00  -0.00   0.00    -0.00  -0.00   0.00     0.00   0.00  -0.00
    29   6     0.00   0.00  -0.01     0.01   0.03  -0.07    -0.00  -0.00   0.00
    30   1    -0.01  -0.03   0.08    -0.14  -0.36   0.88     0.01   0.02  -0.04
    31   6    -0.00   0.00  -0.00     0.00  -0.00   0.00     0.00   0.00  -0.00
    32   1    -0.00   0.00   0.00    -0.00   0.00   0.00     0.00   0.00  -0.00
    33   6    -0.00  -0.00   0.00    -0.00   0.00   0.00    -0.00  -0.00   0.00
    34   6    -0.05   0.02  -0.05     0.00  -0.00   0.00     0.00  -0.00   0.00
    35   1     0.56  -0.27   0.53    -0.05   0.03  -0.05    -0.01   0.01  -0.01
    36   6     0.00  -0.00   0.00    -0.00  -0.01   0.01     0.00   0.00  -0.00
    37   1    -0.00  -0.00  -0.00    -0.00   0.00   0.01    -0.00  -0.00  -0.00
    38   1    -0.00   0.01  -0.00    -0.00   0.12  -0.07     0.00  -0.01   0.01
    39   6    -0.00  -0.00   0.00     0.00  -0.00  -0.00    -0.00  -0.00  -0.00
    40   1     0.02   0.00   0.00    -0.00   0.00  -0.00     0.03   0.00   0.01
    41   1    -0.01  -0.00  -0.04     0.00   0.00   0.01     0.00   0.00   0.03
    42   6    -0.00   0.00  -0.00    -0.00   0.00   0.00     0.00  -0.00   0.00
    43   1     0.00  -0.00   0.00     0.00  -0.00   0.00    -0.00   0.00  -0.00
    44   6     0.00   0.00   0.00    -0.00  -0.00  -0.00    -0.00  -0.00  -0.00
    45   1    -0.01  -0.01  -0.05    -0.00   0.00   0.00     0.00  -0.00   0.00
    46   6    -0.00  -0.00  -0.00    -0.00  -0.00  -0.00     0.00   0.00   0.00
    47   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.00  -0.00  -0.00
    48   6     0.01   0.03   0.01    -0.00  -0.00  -0.00    -0.00  -0.00  -0.00
    49   1    -0.12  -0.32   0.18     0.01   0.03  -0.02     0.01   0.02  -0.01
    50   1    -0.05  -0.04  -0.35     0.00   0.00   0.03     0.00   0.00   0.02
    51   6    -0.00   0.00  -0.00    -0.00   0.00  -0.01    -0.00   0.00   0.00
    52   1     0.00  -0.00   0.01     0.02  -0.01   0.11    -0.01   0.00  -0.03
    53   6    -0.00   0.00   0.00    -0.01   0.01   0.01     0.00  -0.00  -0.00
    54   1     0.01  -0.01  -0.02     0.07  -0.07  -0.12    -0.00   0.00   0.01
    55   6    -0.00  -0.00   0.00     0.00  -0.00   0.00    -0.00   0.00  -0.00
    56   1     0.00  -0.00  -0.00     0.00  -0.00   0.00     0.00   0.00   0.00
    57   1     0.00  -0.00   0.00    -0.01   0.01  -0.00     0.00  -0.00   0.00
    58   1     0.00   0.00  -0.00     0.00   0.01  -0.01    -0.00  -0.00   0.00
    59   6    -0.00   0.01  -0.00     0.00  -0.00   0.00     0.00  -0.00   0.00
    60   1    -0.01  -0.05  -0.06     0.00   0.01   0.01     0.00   0.00   0.00
    61   1    -0.04  -0.03   0.06     0.01   0.00  -0.01     0.00   0.00  -0.00
    62   1     0.11  -0.00   0.02    -0.02   0.00  -0.00    -0.00   0.00  -0.00
    63   6    -0.00   0.00  -0.00     0.00   0.00  -0.00    -0.00   0.00  -0.00
    64   1     0.00   0.00  -0.00    -0.00  -0.00  -0.00     0.00   0.00  -0.00
    65   1    -0.00  -0.00   0.00    -0.00  -0.00   0.00    -0.00  -0.00   0.00
    66   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    67   6    -0.00  -0.00  -0.00    -0.00  -0.00  -0.00    -0.06  -0.02  -0.03
    68   1     0.00   0.00   0.00     0.01   0.00   0.02     0.20   0.05   0.38
    69   1     0.01   0.00  -0.00     0.02   0.01  -0.00     0.49   0.20  -0.09
    70   1    -0.00   0.00   0.00     0.00  -0.00  -0.00    -0.03   0.02   0.02
    71   6     0.00  -0.00  -0.00     0.00  -0.00   0.00     0.00  -0.00   0.00
    72   1    -0.00   0.00   0.00    -0.00   0.01   0.00    -0.00   0.00   0.00
    73   1    -0.00  -0.00   0.00     0.00   0.00  -0.01     0.00   0.00  -0.00
    74   1    -0.00  -0.00   0.00    -0.01  -0.00   0.00    -0.00  -0.00   0.00
                    193                    194                    195
                      A                      A                      A
 Frequencies --   3070.1758              3081.2455              3088.9582
 Red. masses --      1.0844                 1.1003                 1.0872
 Frc consts  --      6.0224                 6.1546                 6.1119
 IR Inten    --     78.6017                38.1781                 8.4800
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   8     0.00  -0.00   0.00    -0.00   0.00  -0.00     0.00   0.00  -0.00
     2   1    -0.00   0.00  -0.00    -0.00  -0.00   0.00     0.00   0.00   0.00
     3   8     0.00  -0.00  -0.00     0.00  -0.00  -0.00    -0.00   0.00   0.00
     4   1    -0.00   0.00   0.00    -0.00   0.00   0.00     0.00  -0.00   0.00
     5   8     0.00   0.00  -0.00    -0.00   0.00   0.00     0.00   0.00  -0.00
     6   8    -0.00  -0.00   0.00    -0.00  -0.00  -0.00     0.00  -0.00   0.00
     7   8    -0.00  -0.00  -0.00    -0.00   0.00  -0.00     0.00  -0.00  -0.00
     8   1     0.00   0.00   0.00    -0.00   0.00   0.00    -0.00  -0.00   0.00
     9   8    -0.00  -0.00  -0.00     0.00  -0.00   0.00    -0.00  -0.00   0.00
    10   8    -0.00   0.00   0.00     0.00  -0.00   0.00    -0.00   0.00   0.00
    11   8    -0.00  -0.00  -0.00     0.00   0.00   0.00    -0.00   0.00   0.00
    12   8     0.00  -0.00   0.00     0.00   0.00   0.00    -0.00   0.00  -0.00
    13   7     0.00  -0.00   0.00    -0.00  -0.00  -0.00     0.00   0.00   0.00
    14   6    -0.00  -0.00   0.00     0.00   0.00  -0.00    -0.00  -0.00   0.00
    15   1     0.00   0.00   0.00    -0.01  -0.00  -0.00     0.00   0.00   0.00
    16   1    -0.00   0.00  -0.00     0.00  -0.00   0.00    -0.00   0.00  -0.01
    17   6     0.00   0.00  -0.00     0.00  -0.00  -0.00    -0.00   0.00  -0.00
    18   6     0.00  -0.00  -0.00    -0.00   0.00   0.00    -0.00   0.00   0.00
    19   1    -0.00  -0.00   0.00     0.00   0.00  -0.00    -0.00  -0.00  -0.00
    20   1    -0.00   0.00   0.00     0.00  -0.00  -0.00     0.00  -0.00  -0.00
    21   6     0.00   0.00  -0.00    -0.00  -0.00   0.00     0.00  -0.00   0.00
    22   1    -0.00  -0.00   0.00     0.00   0.01  -0.02     0.00   0.01  -0.01
    23   6     0.00  -0.00  -0.00    -0.00  -0.00  -0.00     0.00   0.00   0.00
    24   6    -0.02  -0.04  -0.02    -0.00  -0.00   0.00    -0.00  -0.00   0.00
    25   1     0.11   0.07   0.51    -0.00  -0.00  -0.00    -0.00  -0.00  -0.01
    26   1     0.15   0.38  -0.24     0.00   0.00  -0.00     0.00   0.01  -0.00
    27   6    -0.00   0.00  -0.00     0.00   0.00   0.00    -0.00  -0.00   0.00
    28   6     0.00   0.00  -0.00     0.00  -0.00   0.00    -0.00   0.00  -0.00
    29   6     0.00   0.00  -0.00     0.00   0.00  -0.00    -0.00  -0.00   0.00
    30   1    -0.00  -0.00   0.01    -0.01  -0.02   0.04     0.01   0.01  -0.02
    31   6    -0.00  -0.00  -0.00     0.00   0.00   0.00    -0.00  -0.00   0.00
    32   1    -0.00   0.00   0.00    -0.00  -0.00  -0.00    -0.00   0.01   0.00
    33   6     0.00   0.00  -0.00    -0.00   0.00   0.00     0.00   0.00  -0.00
    34   6    -0.00   0.00  -0.00     0.00  -0.00   0.00    -0.00   0.00  -0.00
    35   1     0.01  -0.00   0.01    -0.00   0.00  -0.00     0.03  -0.02   0.03
    36   6     0.00   0.00  -0.00    -0.00  -0.00   0.00     0.00   0.00   0.00
    37   1    -0.00  -0.00  -0.00     0.00   0.00   0.01    -0.01  -0.00  -0.03
    38   1     0.00  -0.01   0.00    -0.00   0.02  -0.01     0.00  -0.04   0.02
    39   6     0.00   0.00   0.00    -0.00  -0.00   0.00     0.00   0.00  -0.00
    40   1    -0.04  -0.00  -0.01     0.00   0.00  -0.00    -0.00  -0.00   0.00
    41   1    -0.00   0.00  -0.01    -0.00   0.00  -0.00     0.00  -0.00   0.02
    42   6    -0.00   0.00  -0.00     0.00  -0.00   0.00     0.00  -0.00  -0.00
    43   1     0.00  -0.00   0.00    -0.00   0.00  -0.00    -0.00   0.00   0.00
    44   6    -0.00   0.00   0.00     0.00   0.00   0.00    -0.01  -0.01  -0.08
    45   1    -0.00  -0.00  -0.00    -0.00  -0.01  -0.04     0.10   0.11   0.95
    46   6    -0.00  -0.00  -0.00    -0.00   0.00  -0.00    -0.00  -0.00  -0.00
    47   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    48   6     0.00   0.00   0.00     0.00   0.00  -0.00    -0.00  -0.00   0.00
    49   1    -0.00  -0.01   0.01    -0.00  -0.00   0.00     0.01   0.02  -0.01
    50   1    -0.00  -0.00  -0.01     0.00  -0.00   0.00    -0.01  -0.00  -0.03
    51   6     0.00  -0.00   0.00    -0.00   0.00  -0.00     0.00   0.00  -0.00
    52   1    -0.01   0.00  -0.02     0.00  -0.00   0.00     0.00  -0.00   0.01
    53   6    -0.00   0.00   0.00     0.01  -0.01  -0.01    -0.01   0.01   0.02
    54   1     0.00  -0.00  -0.00    -0.07   0.08   0.14     0.10  -0.11  -0.18
    55   6    -0.00  -0.00   0.00    -0.03   0.08  -0.04    -0.00   0.01  -0.00
    56   1     0.00   0.00   0.00    -0.18  -0.09  -0.03    -0.02  -0.01  -0.00
    57   1    -0.00   0.00  -0.00     0.60  -0.54   0.08     0.05  -0.05   0.01
    58   1     0.00   0.00  -0.00    -0.10  -0.30   0.39    -0.01  -0.03   0.03
    59   6    -0.00   0.00  -0.00    -0.00   0.00  -0.00    -0.00  -0.00   0.00
    60   1    -0.00  -0.00  -0.00     0.00   0.00   0.00    -0.00   0.00  -0.00
    61   1    -0.00  -0.00   0.00     0.00   0.00  -0.00     0.00  -0.00  -0.00
    62   1     0.00  -0.00   0.00     0.00  -0.00   0.00     0.00  -0.00   0.00
    63   6    -0.00   0.00  -0.00    -0.00   0.00  -0.00    -0.00   0.00  -0.00
    64   1     0.00   0.00  -0.00     0.00   0.00  -0.00     0.00   0.00  -0.00
    65   1    -0.00  -0.00   0.00    -0.00  -0.00   0.00    -0.00  -0.00   0.00
    66   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    67   6    -0.06  -0.03  -0.03    -0.00  -0.00  -0.00     0.00  -0.00  -0.00
    68   1     0.19   0.05   0.36     0.00   0.00   0.00     0.00   0.00   0.00
    69   1     0.51   0.21  -0.10     0.00   0.00  -0.00    -0.00  -0.00   0.00
    70   1    -0.04   0.03   0.03     0.00  -0.00  -0.00    -0.00   0.00   0.00
    71   6    -0.00   0.00  -0.00     0.00  -0.00   0.00     0.00  -0.00  -0.00
    72   1     0.00  -0.00  -0.00    -0.00   0.00   0.00    -0.00   0.00   0.00
    73   1    -0.00  -0.00   0.00     0.00   0.00  -0.00    -0.00   0.00   0.00
    74   1     0.00   0.00  -0.00    -0.00  -0.00  -0.00    -0.00  -0.00   0.00
                    196                    197                    198
                      A                      A                      A
 Frequencies --   3094.7868              3098.4741              3109.7515
 Red. masses --      1.0706                 1.0860                 1.0770
 Frc consts  --      6.0414                 6.1431                 6.1367
 IR Inten    --     32.9801                36.1199                45.6401
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   8    -0.00  -0.00  -0.00    -0.00   0.00  -0.00    -0.00   0.00   0.00
     2   1     0.00   0.00  -0.00     0.00   0.00   0.00     0.00  -0.00  -0.00
     3   8     0.00  -0.00  -0.00    -0.00   0.00  -0.00    -0.00   0.00  -0.00
     4   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.00   0.00   0.00
     5   8     0.00  -0.00   0.00    -0.00   0.00  -0.00    -0.00   0.00  -0.00
     6   8    -0.00  -0.00   0.00     0.00  -0.00  -0.00     0.00  -0.00  -0.00
     7   8    -0.00   0.00   0.00    -0.00   0.00   0.00    -0.00   0.00  -0.00
     8   1    -0.00   0.00  -0.00    -0.00   0.00   0.00    -0.00  -0.00  -0.00
     9   8     0.00  -0.00   0.00     0.00  -0.00   0.00    -0.00  -0.00   0.00
    10   8    -0.00   0.00   0.00     0.00  -0.00  -0.00     0.00   0.00  -0.00
    11   8     0.00  -0.00  -0.00     0.00  -0.00   0.00     0.00   0.00   0.00
    12   8    -0.00   0.00  -0.00    -0.00   0.00  -0.00    -0.00   0.00  -0.00
    13   7    -0.00   0.00   0.00    -0.00  -0.00  -0.00     0.00   0.00  -0.00
    14   6     0.00   0.00  -0.00     0.00   0.00  -0.00     0.02   0.03  -0.03
    15   1    -0.01  -0.01  -0.01    -0.02  -0.01  -0.01    -0.25  -0.16  -0.17
    16   1     0.00  -0.01   0.01     0.01  -0.02   0.04     0.06  -0.21   0.46
    17   6    -0.00  -0.00  -0.00     0.00  -0.00  -0.00     0.00   0.00   0.00
    18   6    -0.00   0.00   0.00    -0.00  -0.00  -0.00    -0.00  -0.01  -0.00
    19   1     0.00   0.00  -0.00     0.00   0.00  -0.00     0.05   0.03  -0.00
    20   1     0.00  -0.01  -0.00    -0.00   0.00   0.00    -0.01   0.03   0.01
    21   6    -0.00   0.00  -0.00    -0.00   0.00  -0.00    -0.00   0.00  -0.00
    22   1     0.00  -0.01   0.01    -0.00  -0.02   0.02    -0.00  -0.01   0.02
    23   6     0.00  -0.00   0.00     0.00  -0.00   0.00     0.00  -0.00  -0.00
    24   6    -0.00  -0.00  -0.00    -0.00  -0.00   0.00     0.00  -0.00   0.00
    25   1     0.00   0.00   0.00    -0.00  -0.00  -0.01    -0.00  -0.00  -0.00
    26   1     0.00   0.00  -0.00     0.00   0.00  -0.00     0.00   0.00  -0.00
    27   6    -0.00  -0.00  -0.00     0.00   0.00  -0.00    -0.00   0.00  -0.00
    28   6     0.00  -0.00  -0.00     0.00  -0.00  -0.00    -0.00   0.00   0.00
    29   6    -0.00  -0.00   0.01     0.00   0.01  -0.01     0.00   0.00  -0.00
    30   1     0.01   0.02  -0.06    -0.03  -0.06   0.15    -0.01  -0.02   0.04
    31   6    -0.00   0.00   0.00     0.00  -0.00   0.00     0.00  -0.00  -0.00
    32   1     0.00  -0.02  -0.01    -0.00   0.01   0.00    -0.00   0.01   0.01
    33   6     0.00  -0.00  -0.00     0.00   0.00  -0.00    -0.00   0.00   0.00
    34   6    -0.00   0.00  -0.00    -0.00   0.00  -0.00     0.00  -0.00   0.00
    35   1     0.01  -0.00   0.01     0.01  -0.01   0.01    -0.00   0.00  -0.00
    36   6    -0.01  -0.06  -0.01     0.00   0.02   0.00     0.00   0.02   0.01
    37   1     0.11   0.08   0.43    -0.03  -0.02  -0.12    -0.05  -0.03  -0.18
    38   1    -0.04   0.65  -0.37     0.01  -0.17   0.10     0.01  -0.22   0.12
    39   6     0.00  -0.00  -0.00     0.00   0.00  -0.00    -0.00  -0.00  -0.00
    40   1    -0.00   0.00  -0.00    -0.00  -0.00   0.00     0.00   0.00   0.00
    41   1     0.00  -0.00   0.00     0.00  -0.00   0.00     0.00   0.00   0.00
    42   6    -0.02   0.02  -0.00     0.02  -0.01   0.00    -0.05   0.04  -0.01
    43   1     0.26  -0.21   0.04    -0.19   0.15  -0.03     0.55  -0.44   0.09
    44   6    -0.00  -0.00  -0.01    -0.00  -0.00  -0.02    -0.00  -0.00  -0.00
    45   1     0.01   0.01   0.12     0.02   0.02   0.21     0.00   0.00   0.01
    46   6    -0.00   0.00  -0.00     0.00  -0.00   0.00     0.00  -0.00   0.00
    47   1     0.01   0.00   0.01    -0.00  -0.00  -0.00    -0.01  -0.00  -0.01
    48   6    -0.00  -0.00   0.00    -0.00  -0.00   0.00    -0.00  -0.00   0.00
    49   1     0.00   0.00  -0.00     0.00   0.01  -0.01     0.01   0.01  -0.01
    50   1    -0.00  -0.00  -0.01    -0.00  -0.00  -0.02    -0.00  -0.00  -0.02
    51   6     0.00  -0.00  -0.00    -0.00   0.00  -0.00    -0.00   0.00  -0.00
    52   1    -0.00   0.00   0.00     0.00  -0.00   0.01     0.00  -0.00   0.00
    53   6     0.01  -0.01  -0.02     0.03  -0.03  -0.06     0.00  -0.00  -0.00
    54   1    -0.12   0.14   0.23    -0.36   0.41   0.69    -0.03   0.03   0.05
    55   6     0.00  -0.01   0.00     0.00  -0.01   0.00     0.00  -0.00   0.00
    56   1     0.02   0.01   0.00     0.05   0.03   0.01     0.00   0.00   0.00
    57   1    -0.04   0.03  -0.00    -0.09   0.08  -0.01    -0.01   0.01  -0.00
    58   1     0.01   0.02  -0.02     0.01   0.04  -0.05     0.00   0.00  -0.00
    59   6    -0.00   0.00  -0.00    -0.00   0.00  -0.00    -0.00  -0.00   0.00
    60   1    -0.00  -0.00  -0.00    -0.00  -0.00  -0.00     0.00   0.00   0.00
    61   1    -0.00  -0.00   0.00    -0.00  -0.00   0.00     0.00   0.00  -0.00
    62   1     0.00  -0.00   0.00     0.01  -0.00   0.00     0.00  -0.00   0.00
    63   6    -0.00   0.00  -0.00     0.00  -0.00   0.00    -0.00   0.00  -0.00
    64   1     0.00   0.00  -0.00    -0.00  -0.00   0.00     0.01   0.00  -0.00
    65   1    -0.00  -0.01   0.01     0.00   0.01  -0.00    -0.00  -0.02   0.01
    66   1     0.00   0.00   0.01    -0.00  -0.00  -0.01     0.01   0.00   0.01
    67   6    -0.00   0.00  -0.00     0.00   0.00   0.00     0.00  -0.00   0.00
    68   1     0.01   0.00   0.01    -0.00  -0.00  -0.00    -0.00  -0.00  -0.00
    69   1     0.00   0.00  -0.00    -0.00  -0.00   0.00    -0.00  -0.00   0.00
    70   1     0.00  -0.00  -0.00    -0.00   0.00   0.00    -0.00   0.00   0.00
    71   6     0.00  -0.00  -0.00     0.00  -0.00   0.00     0.00   0.00   0.00
    72   1    -0.00   0.00   0.00    -0.00   0.00   0.00     0.00  -0.00  -0.00
    73   1    -0.00  -0.00   0.00     0.00   0.00  -0.00     0.00   0.00  -0.00
    74   1    -0.00  -0.00  -0.00    -0.00  -0.00   0.00    -0.01  -0.01   0.00
                    199                    200                    201
                      A                      A                      A
 Frequencies --   3110.7610              3111.6927              3121.0605
 Red. masses --      1.1073                 1.0733                 1.1055
 Frc consts  --      6.3132                 6.1228                 6.3445
 IR Inten    --     49.7631                13.3944                31.2938
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   8     0.00  -0.00  -0.00    -0.00  -0.00   0.00    -0.00   0.00  -0.00
     2   1     0.00   0.00   0.00    -0.00  -0.00  -0.00     0.00   0.00   0.00
     3   8     0.00   0.00   0.00     0.00  -0.00  -0.00    -0.00  -0.00  -0.00
     4   1     0.01  -0.00  -0.02    -0.00   0.00   0.00     0.00  -0.00   0.00
     5   8     0.00  -0.00  -0.00     0.00  -0.00   0.00     0.00   0.00  -0.00
     6   8    -0.00   0.00   0.00    -0.00   0.00   0.00     0.00  -0.00   0.00
     7   8     0.00  -0.00   0.00    -0.00  -0.00  -0.00     0.00   0.00   0.00
     8   1    -0.00   0.00   0.00     0.00  -0.00  -0.00    -0.00  -0.00  -0.00
     9   8    -0.00   0.00   0.00    -0.00  -0.00  -0.00     0.00   0.00   0.00
    10   8    -0.00  -0.00  -0.00    -0.00   0.00   0.00     0.00  -0.00  -0.00
    11   8     0.00  -0.00   0.00    -0.00  -0.00   0.00     0.00   0.00   0.00
    12   8     0.00  -0.00   0.00     0.00  -0.00   0.00    -0.00   0.00  -0.00
    13   7     0.00  -0.00   0.00     0.00   0.00   0.00     0.00   0.00  -0.00
    14   6     0.00   0.00  -0.00     0.02   0.04  -0.03    -0.00  -0.00   0.00
    15   1    -0.02  -0.01  -0.01    -0.33  -0.21  -0.22     0.00   0.00   0.00
    16   1     0.00  -0.01   0.03     0.08  -0.27   0.58    -0.00   0.00  -0.00
    17   6     0.00  -0.00   0.00    -0.00  -0.00  -0.00    -0.00  -0.00   0.00
    18   6    -0.00  -0.00   0.00    -0.00  -0.01  -0.00     0.00   0.00   0.00
    19   1     0.00   0.00  -0.00     0.06   0.04  -0.01    -0.00  -0.00  -0.00
    20   1    -0.00   0.00   0.00    -0.01   0.03   0.01     0.00  -0.00  -0.00
    21   6    -0.00   0.00  -0.00     0.00  -0.00   0.00    -0.00   0.00  -0.00
    22   1    -0.00  -0.00   0.00     0.00   0.01  -0.02    -0.00  -0.00   0.00
    23   6    -0.00   0.00   0.00    -0.00   0.00  -0.00     0.00  -0.00   0.00
    24   6    -0.00  -0.00   0.00    -0.00   0.00  -0.00     0.01   0.04  -0.08
    25   1    -0.00  -0.00  -0.01     0.00   0.00   0.01     0.15   0.10   0.66
    26   1     0.00   0.00  -0.00    -0.00  -0.00   0.00    -0.23  -0.56   0.34
    27   6    -0.00   0.00   0.00    -0.00   0.00  -0.00    -0.00  -0.00  -0.00
    28   6     0.00   0.00  -0.00    -0.00   0.00   0.00    -0.00  -0.00  -0.00
    29   6     0.00   0.00  -0.00    -0.00  -0.00   0.00     0.00   0.00  -0.00
    30   1    -0.00  -0.00   0.00     0.01   0.02  -0.04    -0.00  -0.00   0.01
    31   6    -0.00  -0.00  -0.00    -0.00   0.00   0.00    -0.00  -0.00  -0.00
    32   1    -0.00   0.00   0.00     0.00  -0.01  -0.00    -0.00   0.00   0.00
    33   6     0.00   0.00  -0.00    -0.00  -0.00   0.00    -0.00  -0.00   0.00
    34   6    -0.00   0.00  -0.01    -0.00   0.00   0.00    -0.00   0.00  -0.00
    35   1     0.06  -0.03   0.06     0.00  -0.00   0.00     0.00  -0.00   0.00
    36   6     0.00   0.00   0.00    -0.00  -0.02  -0.00     0.00   0.00   0.00
    37   1    -0.00  -0.00  -0.00     0.04   0.03   0.14    -0.00  -0.00  -0.01
    38   1     0.00  -0.00   0.00    -0.01   0.16  -0.09     0.00  -0.00   0.00
    39   6     0.00  -0.00   0.00     0.00   0.00   0.00     0.01   0.00  -0.00
    40   1    -0.01  -0.00  -0.00    -0.00  -0.00  -0.00    -0.14  -0.01  -0.02
    41   1    -0.00  -0.00   0.00    -0.00   0.00  -0.00     0.00   0.01   0.04
    42   6    -0.00   0.00  -0.00     0.04  -0.03   0.01    -0.00   0.00  -0.00
    43   1     0.00  -0.00   0.00    -0.42   0.34  -0.07     0.00  -0.00   0.00
    44   6    -0.00  -0.00  -0.00     0.00   0.00   0.00    -0.00  -0.00  -0.00
    45   1     0.01   0.00   0.04    -0.00  -0.00  -0.01     0.00   0.00   0.01
    46   6     0.00  -0.00  -0.00     0.00  -0.00  -0.00    -0.00   0.00   0.00
    47   1    -0.00   0.00   0.00     0.01   0.01   0.02    -0.00  -0.00  -0.00
    48   6     0.00   0.03  -0.09    -0.00  -0.00   0.00     0.00   0.00  -0.00
    49   1    -0.17  -0.46   0.25     0.00   0.01  -0.01    -0.00  -0.00   0.00
    50   1     0.10   0.10   0.81    -0.00  -0.00  -0.02     0.00   0.00   0.01
    51   6     0.00   0.00  -0.00     0.00  -0.00   0.00    -0.00   0.00  -0.01
    52   1     0.00  -0.00   0.00    -0.00   0.00  -0.00     0.02  -0.01   0.06
    53   6     0.00  -0.00  -0.00    -0.00   0.00   0.01     0.00  -0.00  -0.00
    54   1    -0.00   0.01   0.01     0.05  -0.06  -0.10    -0.00   0.00   0.00
    55   6    -0.00  -0.00   0.00    -0.00   0.00  -0.00     0.00  -0.00  -0.00
    56   1     0.00   0.00   0.00    -0.00  -0.00  -0.00    -0.00  -0.00  -0.00
    57   1    -0.00   0.00  -0.00     0.01  -0.01   0.00    -0.00   0.00  -0.00
    58   1     0.00   0.00  -0.00    -0.00  -0.00   0.00    -0.00  -0.00   0.00
    59   6     0.00   0.00  -0.00    -0.00   0.00  -0.00     0.00   0.00   0.00
    60   1    -0.01  -0.02  -0.03     0.00   0.00   0.00    -0.00  -0.00  -0.00
    61   1    -0.03  -0.02   0.04     0.00   0.00  -0.00    -0.00  -0.00   0.00
    62   1    -0.02   0.00  -0.00     0.00  -0.00   0.00    -0.00  -0.00  -0.00
    63   6    -0.00   0.00  -0.00     0.00  -0.00   0.00     0.00   0.00  -0.00
    64   1     0.00   0.00  -0.00    -0.01  -0.00   0.00    -0.00  -0.00   0.00
    65   1    -0.00  -0.00   0.00     0.00   0.01  -0.01    -0.00  -0.00   0.00
    66   1     0.00   0.00   0.00    -0.00  -0.00  -0.00    -0.00  -0.00  -0.00
    67   6    -0.00  -0.00   0.00    -0.00  -0.00  -0.00     0.00   0.00   0.00
    68   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.01  -0.00  -0.02
    69   1     0.00   0.00  -0.00     0.00   0.00  -0.00    -0.04  -0.01   0.01
    70   1     0.00  -0.00  -0.00     0.00  -0.00  -0.00     0.02  -0.02  -0.02
    71   6     0.00  -0.00  -0.00     0.00   0.00   0.00     0.00  -0.00  -0.00
    72   1    -0.00   0.00   0.00     0.00  -0.01  -0.00    -0.00   0.00   0.00
    73   1    -0.00  -0.00   0.00    -0.00   0.00   0.00    -0.00  -0.00   0.00
    74   1    -0.00  -0.00   0.00    -0.01  -0.01   0.00    -0.00  -0.00   0.00
                    202                    203                    204
                      A                      A                      A
 Frequencies --   3132.3161              3139.8459              3140.3679
 Red. masses --      1.1060                 1.0983                 1.1014
 Frc consts  --      6.3935                 6.3794                 6.3997
 IR Inten    --     30.3397                11.8346                36.0674
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   8    -0.00   0.00   0.00    -0.00  -0.00   0.00    -0.00   0.00  -0.00
     2   1    -0.00  -0.00  -0.00    -0.00  -0.00  -0.00     0.00  -0.00   0.00
     3   8    -0.00  -0.00   0.00     0.00   0.00  -0.00    -0.00  -0.00   0.00
     4   1     0.00  -0.00  -0.00     0.00  -0.00  -0.00     0.00  -0.00   0.00
     5   8     0.00  -0.00  -0.00     0.00   0.00  -0.00    -0.00   0.00   0.00
     6   8     0.00  -0.00  -0.00     0.00   0.00   0.00    -0.00  -0.00   0.00
     7   8     0.00   0.00  -0.00     0.00  -0.00  -0.00     0.00   0.00   0.00
     8   1    -0.00  -0.00   0.00    -0.00   0.00   0.00    -0.00   0.00   0.00
     9   8     0.00  -0.00  -0.00    -0.00  -0.00  -0.00    -0.00   0.00   0.00
    10   8    -0.00   0.00   0.00    -0.00   0.00   0.00     0.00   0.00  -0.00
    11   8     0.00   0.00  -0.00    -0.00  -0.00  -0.00     0.00   0.00   0.00
    12   8     0.00  -0.00  -0.00     0.00   0.00   0.00    -0.00   0.00  -0.00
    13   7     0.00   0.00  -0.00     0.00   0.00   0.00    -0.00   0.00  -0.00
    14   6     0.00   0.00   0.00     0.00   0.00  -0.00    -0.00  -0.00  -0.00
    15   1    -0.00  -0.00  -0.00    -0.00  -0.00  -0.00     0.01   0.00   0.00
    16   1    -0.00   0.00  -0.00     0.00  -0.00   0.00     0.00  -0.00   0.00
    17   6    -0.00   0.00   0.00     0.00  -0.00  -0.00    -0.00   0.00   0.00
    18   6     0.00   0.00   0.00    -0.00  -0.00  -0.00    -0.00  -0.00  -0.00
    19   1    -0.00  -0.00   0.00     0.00   0.00  -0.00     0.00   0.00  -0.00
    20   1     0.00  -0.00  -0.00    -0.00   0.00   0.00    -0.00   0.00   0.00
    21   6    -0.00  -0.00   0.00     0.00   0.00   0.00    -0.00   0.00  -0.00
    22   1     0.00   0.00  -0.00     0.00   0.00  -0.00    -0.00  -0.00   0.00
    23   6    -0.00   0.00   0.00    -0.00  -0.00  -0.00     0.00  -0.00   0.00
    24   6     0.00   0.00  -0.00    -0.00   0.00  -0.01     0.00   0.00   0.00
    25   1     0.00   0.00   0.00     0.03   0.02   0.12    -0.00  -0.00  -0.00
    26   1    -0.00  -0.00   0.00    -0.02  -0.04   0.02     0.00   0.00  -0.00
    27   6    -0.00  -0.00  -0.00     0.00  -0.00  -0.00     0.00  -0.00   0.00
    28   6    -0.00  -0.00  -0.00     0.00   0.00   0.00     0.00  -0.00  -0.00
    29   6    -0.00  -0.00   0.00     0.00   0.00  -0.00     0.00  -0.00  -0.00
    30   1     0.00   0.00  -0.00    -0.00  -0.00   0.00    -0.00  -0.00   0.00
    31   6    -0.00  -0.00  -0.00    -0.00   0.00   0.00     0.00  -0.00  -0.00
    32   1    -0.00   0.00   0.00     0.00  -0.00  -0.00     0.00   0.00   0.00
    33   6     0.00   0.00  -0.00    -0.00  -0.00  -0.00     0.00   0.00   0.00
    34   6     0.00   0.00   0.00    -0.00   0.00   0.00     0.00  -0.00   0.00
    35   1    -0.00   0.00  -0.00     0.00  -0.00   0.00    -0.00   0.00  -0.00
    36   6    -0.00  -0.00   0.00    -0.00  -0.00   0.00     0.00  -0.00   0.00
    37   1     0.00   0.00   0.00    -0.00  -0.00  -0.00    -0.00  -0.00  -0.01
    38   1    -0.00   0.00  -0.00    -0.00   0.00  -0.00    -0.00   0.00  -0.00
    39   6    -0.00  -0.00  -0.00    -0.08  -0.00  -0.04     0.00   0.00   0.00
    40   1     0.00   0.00   0.00     0.92   0.03   0.15    -0.01  -0.00  -0.00
    41   1     0.00  -0.00   0.00     0.04   0.02   0.31    -0.00  -0.00  -0.00
    42   6     0.00  -0.00   0.00     0.00  -0.00   0.00     0.00  -0.00   0.00
    43   1    -0.00   0.00  -0.00    -0.00   0.00  -0.00    -0.01   0.01  -0.00
    44   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.00  -0.00  -0.00
    45   1    -0.00   0.00  -0.00     0.00   0.00   0.00     0.00   0.00   0.00
    46   6    -0.00  -0.00  -0.00     0.00  -0.00  -0.00     0.00  -0.00  -0.00
    47   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.00  -0.00
    48   6     0.00   0.00  -0.01    -0.00  -0.00  -0.00     0.00  -0.00  -0.00
    49   1    -0.01  -0.04   0.02     0.00  -0.00  -0.00    -0.00  -0.00   0.00
    50   1     0.01   0.01   0.04     0.00   0.00   0.01     0.00   0.00   0.00
    51   6    -0.00   0.00  -0.00     0.00  -0.00  -0.00    -0.00   0.00  -0.00
    52   1     0.00  -0.00   0.00     0.00  -0.00   0.01    -0.00   0.00   0.00
    53   6    -0.00   0.00   0.00     0.00  -0.00  -0.00     0.00  -0.00  -0.00
    54   1     0.00  -0.00  -0.00    -0.00   0.00   0.00    -0.00   0.00   0.00
    55   6    -0.00  -0.00   0.00    -0.00  -0.00   0.00     0.00   0.00  -0.00
    56   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.01  -0.00  -0.00
    57   1    -0.00   0.00  -0.00     0.00  -0.00   0.00    -0.00   0.00  -0.00
    58   1     0.00   0.00  -0.00     0.00   0.00  -0.00    -0.00  -0.00   0.00
    59   6    -0.09  -0.03   0.02     0.00   0.00  -0.00     0.00  -0.00   0.00
    60   1     0.03   0.13   0.20    -0.00  -0.00  -0.00    -0.00  -0.00  -0.00
    61   1     0.36   0.24  -0.56    -0.00  -0.00   0.00     0.00   0.00  -0.00
    62   1     0.64   0.00   0.14    -0.00   0.00  -0.00    -0.00   0.00  -0.00
    63   6    -0.00  -0.00   0.00    -0.00  -0.00   0.00    -0.09  -0.03   0.01
    64   1     0.00   0.00  -0.00     0.01   0.00  -0.00     0.92   0.18  -0.19
    65   1     0.00   0.00  -0.00     0.00   0.00  -0.00     0.00   0.16  -0.12
    66   1     0.00   0.00   0.00     0.00   0.00   0.00     0.09   0.02   0.17
    67   6     0.00  -0.00  -0.00    -0.00   0.00   0.00     0.00   0.00   0.00
    68   1     0.00   0.00   0.00    -0.00  -0.00  -0.00    -0.00  -0.00  -0.00
    69   1    -0.00  -0.00   0.00    -0.00  -0.00   0.00    -0.00  -0.00   0.00
    70   1    -0.00   0.00   0.00     0.00  -0.01  -0.01     0.00  -0.00  -0.00
    71   6    -0.00   0.00   0.00     0.00  -0.00  -0.00     0.00   0.00  -0.00
    72   1     0.00  -0.00  -0.00    -0.00   0.00   0.00    -0.00   0.00   0.00
    73   1     0.00   0.00  -0.00    -0.00  -0.00   0.00    -0.00  -0.00   0.00
    74   1     0.00   0.00   0.00    -0.00  -0.00   0.00    -0.00  -0.00   0.00
                    205                    206                    207
                      A                      A                      A
 Frequencies --   3141.9705              3145.8439              3149.6752
 Red. masses --      1.1015                 1.1042                 1.1025
 Frc consts  --      6.4065                 6.4384                 6.4441
 IR Inten    --     22.1200                34.3891                26.4184
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   8    -0.00  -0.00  -0.00    -0.00   0.00  -0.00    -0.00  -0.00   0.00
     2   1    -0.00  -0.00  -0.00    -0.00  -0.00   0.00    -0.00  -0.00  -0.00
     3   8     0.00  -0.00   0.00    -0.00   0.00   0.00     0.00  -0.00  -0.00
     4   1    -0.00  -0.00  -0.00     0.00  -0.00  -0.00    -0.00   0.00   0.00
     5   8     0.00   0.00  -0.00    -0.00   0.00  -0.00     0.00   0.00   0.00
     6   8    -0.00   0.00  -0.00    -0.00  -0.00   0.00    -0.00   0.00   0.00
     7   8    -0.00   0.00  -0.00    -0.00   0.00  -0.00    -0.00  -0.00  -0.00
     8   1     0.00   0.00   0.00    -0.00  -0.00   0.00     0.00   0.00   0.00
     9   8    -0.00  -0.00  -0.00    -0.00   0.00  -0.00    -0.00  -0.00  -0.00
    10   8    -0.00   0.00   0.00     0.00  -0.00  -0.00    -0.00   0.00   0.00
    11   8    -0.00   0.00  -0.00     0.00  -0.00   0.00    -0.00  -0.00  -0.00
    12   8     0.00  -0.00   0.00    -0.00   0.00  -0.00     0.00  -0.00   0.00
    13   7    -0.00   0.00   0.00    -0.00  -0.00  -0.00    -0.00  -0.00   0.00
    14   6    -0.00  -0.00  -0.00    -0.00  -0.00  -0.00     0.00   0.00   0.00
    15   1     0.01   0.01   0.01     0.00   0.00   0.00    -0.00  -0.00  -0.00
    16   1    -0.00   0.00  -0.01    -0.00   0.00  -0.00     0.00  -0.00   0.00
    17   6    -0.00   0.00  -0.00     0.00  -0.00   0.00     0.00   0.00   0.00
    18   6    -0.01  -0.01  -0.00     0.00   0.00   0.00    -0.00  -0.00  -0.00
    19   1     0.09   0.06  -0.01    -0.00  -0.00   0.00     0.00   0.00  -0.00
    20   1    -0.02   0.08   0.02     0.00  -0.00  -0.00    -0.00   0.00   0.00
    21   6     0.00  -0.00   0.00     0.00   0.00   0.00     0.00  -0.00   0.00
    22   1     0.00   0.00  -0.00     0.00  -0.00   0.00     0.00   0.00   0.00
    23   6    -0.00   0.00   0.00     0.00  -0.00   0.00    -0.00   0.00  -0.00
    24   6    -0.00  -0.00   0.00     0.00   0.00  -0.00     0.00   0.00  -0.00
    25   1    -0.00  -0.00  -0.00    -0.00  -0.00  -0.00     0.00   0.00   0.01
    26   1     0.00   0.00  -0.00    -0.00  -0.00   0.00    -0.01  -0.02   0.01
    27   6     0.00  -0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    28   6     0.00  -0.00  -0.00     0.00   0.00   0.00     0.00   0.00  -0.00
    29   6     0.00   0.00   0.00    -0.00  -0.00   0.00     0.00   0.00  -0.00
    30   1    -0.00   0.00  -0.00     0.00   0.00  -0.00    -0.00  -0.00   0.00
    31   6    -0.00   0.00   0.00     0.00  -0.00  -0.00     0.00  -0.00  -0.00
    32   1     0.00  -0.01  -0.01    -0.00   0.00   0.00    -0.00   0.01   0.01
    33   6     0.00  -0.00  -0.00     0.00   0.00  -0.00     0.00  -0.00  -0.00
    34   6     0.00  -0.00   0.00     0.00  -0.00   0.00    -0.00   0.00  -0.00
    35   1    -0.00   0.00  -0.00    -0.00   0.00  -0.00     0.00  -0.00   0.00
    36   6    -0.00   0.00  -0.00    -0.00   0.00  -0.00    -0.00   0.00  -0.00
    37   1     0.00   0.00   0.01     0.00   0.00   0.00     0.00   0.00   0.01
    38   1     0.00  -0.01   0.00     0.00  -0.00   0.00     0.00  -0.00   0.00
    39   6     0.00   0.00   0.00     0.00   0.00   0.00    -0.00  -0.00  -0.00
    40   1    -0.00  -0.00  -0.00    -0.00  -0.00  -0.00     0.01   0.00   0.00
    41   1    -0.00  -0.00  -0.00    -0.00  -0.00  -0.00     0.00   0.00   0.00
    42   6     0.00  -0.00  -0.00    -0.00   0.00  -0.00     0.00  -0.00   0.00
    43   1    -0.00   0.00   0.00     0.00  -0.00   0.00    -0.00   0.00  -0.00
    44   6     0.00  -0.00   0.00     0.00   0.00   0.00    -0.00   0.00   0.00
    45   1    -0.00  -0.00  -0.00    -0.00  -0.00  -0.00    -0.00  -0.00  -0.00
    46   6    -0.00  -0.00  -0.00     0.00   0.00   0.00    -0.00  -0.00  -0.00
    47   1     0.00   0.00   0.00    -0.00  -0.00  -0.00     0.00   0.00   0.00
    48   6    -0.00  -0.00   0.00     0.00  -0.00   0.00    -0.00   0.00  -0.00
    49   1     0.00   0.00  -0.00     0.00   0.00  -0.00    -0.00  -0.00   0.00
    50   1    -0.00  -0.00  -0.00    -0.00  -0.00  -0.00     0.00   0.00   0.00
    51   6     0.00  -0.00   0.00    -0.00   0.00   0.00    -0.00   0.00   0.00
    52   1    -0.00   0.00  -0.00    -0.00   0.00  -0.00    -0.00   0.00   0.00
    53   6    -0.00   0.00   0.00    -0.00   0.00   0.00    -0.00   0.00   0.00
    54   1     0.00  -0.00  -0.00     0.01  -0.01  -0.02     0.00  -0.00  -0.00
    55   6    -0.00  -0.00   0.00    -0.09  -0.03  -0.00     0.00   0.00   0.00
    56   1     0.00   0.00   0.00     0.81   0.44   0.12    -0.00  -0.00  -0.00
    57   1     0.00  -0.00   0.00     0.23  -0.23   0.04    -0.00   0.00  -0.00
    58   1     0.00   0.00  -0.00     0.02   0.09  -0.12    -0.00  -0.00   0.00
    59   6    -0.00  -0.00  -0.00     0.00  -0.00   0.00     0.00   0.00  -0.00
    60   1     0.00   0.00   0.00    -0.00  -0.00  -0.00    -0.00  -0.00  -0.00
    61   1     0.00   0.00  -0.00     0.00   0.00  -0.00    -0.00  -0.00   0.00
    62   1     0.00   0.00   0.00    -0.00   0.00  -0.00    -0.00  -0.00  -0.00
    63   6     0.00   0.00  -0.00    -0.00  -0.00   0.00    -0.00  -0.00   0.00
    64   1    -0.00  -0.00   0.00     0.01   0.00  -0.00     0.00   0.00  -0.00
    65   1    -0.00  -0.00   0.00     0.00   0.00  -0.00     0.00   0.00  -0.00
    66   1    -0.00   0.00  -0.00     0.00   0.00   0.00     0.00   0.00   0.00
    67   6    -0.00   0.00   0.00     0.00  -0.00  -0.00     0.05  -0.05  -0.06
    68   1    -0.00  -0.00  -0.00     0.00   0.00   0.00     0.10   0.02   0.16
    69   1     0.00   0.00  -0.00    -0.00  -0.00   0.00    -0.21  -0.09   0.03
    70   1     0.00  -0.00  -0.00    -0.00   0.00   0.00    -0.49   0.59   0.55
    71   6     0.07  -0.01  -0.06    -0.00  -0.00   0.00     0.00   0.00  -0.00
    72   1    -0.12   0.47   0.13     0.00  -0.00  -0.00    -0.00   0.00   0.00
    73   1    -0.24  -0.01   0.61     0.00   0.00  -0.00    -0.00  -0.00   0.00
    74   1    -0.43  -0.31   0.00     0.00   0.00  -0.00    -0.00  -0.00   0.00
                    208                    209                    210
                      A                      A                      A
 Frequencies --   3155.6453              3161.1959              3164.5483
 Red. masses --      1.1025                 1.0984                 1.0916
 Frc consts  --      6.4688                 6.4673                 6.4409
 IR Inten    --     23.8640                 8.7443                11.2093
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   8     0.00   0.00  -0.00     0.00   0.00  -0.00     0.00   0.00   0.00
     2   1     0.00   0.00   0.00     0.00  -0.00   0.00    -0.00  -0.00  -0.00
     3   8    -0.00  -0.00  -0.00    -0.00   0.00   0.00     0.00  -0.00  -0.00
     4   1     0.00   0.00   0.00     0.00  -0.00   0.00    -0.00   0.00   0.00
     5   8    -0.00  -0.00  -0.00    -0.00   0.00  -0.00     0.00   0.00   0.00
     6   8     0.00   0.00   0.00     0.00  -0.00  -0.00    -0.00  -0.00   0.00
     7   8     0.00   0.00   0.00     0.00   0.00   0.00    -0.00  -0.00  -0.00
     8   1    -0.00   0.00  -0.00    -0.00   0.00   0.00    -0.00   0.00   0.00
     9   8    -0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.00  -0.00
    10   8    -0.00   0.00   0.00    -0.00   0.00   0.00    -0.00   0.00   0.00
    11   8     0.00  -0.00   0.00    -0.00   0.00  -0.00    -0.00  -0.00   0.00
    12   8    -0.00   0.00  -0.00    -0.00   0.00   0.00     0.00  -0.00   0.00
    13   7    -0.00   0.00   0.00    -0.00  -0.00   0.00    -0.00   0.00  -0.00
    14   6     0.00   0.00   0.00    -0.01  -0.01  -0.01     0.00  -0.00   0.00
    15   1    -0.01  -0.00  -0.01     0.15   0.10   0.10    -0.00  -0.00  -0.00
    16   1    -0.00   0.00  -0.01     0.00  -0.02   0.03    -0.00   0.00  -0.00
    17   6    -0.00  -0.00  -0.00    -0.00   0.00  -0.00     0.00   0.00   0.00
    18   6    -0.00   0.00   0.00    -0.04  -0.04   0.00    -0.00  -0.00  -0.00
    19   1     0.01   0.00  -0.00     0.55   0.37  -0.06     0.01   0.01   0.00
    20   1     0.00  -0.01  -0.00    -0.03   0.12   0.03    -0.00  -0.00   0.00
    21   6     0.00   0.00  -0.00    -0.00  -0.00   0.00     0.00   0.00  -0.00
    22   1     0.00  -0.00   0.00     0.00   0.00  -0.00     0.00  -0.00   0.00
    23   6     0.00  -0.00  -0.00     0.00  -0.00  -0.00    -0.00   0.00   0.00
    24   6    -0.00   0.00  -0.00     0.00   0.00  -0.00     0.00   0.00   0.00
    25   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.00  -0.00
    26   1    -0.00  -0.00   0.00    -0.00  -0.00   0.00     0.00   0.00  -0.00
    27   6    -0.00  -0.00  -0.00    -0.00  -0.00   0.00     0.00   0.00   0.00
    28   6    -0.00  -0.00  -0.00    -0.00  -0.00  -0.00     0.00  -0.00   0.00
    29   6     0.00   0.00  -0.00    -0.00  -0.00  -0.00     0.00   0.00  -0.00
    30   1    -0.01  -0.02   0.06     0.00   0.00   0.00    -0.01  -0.01   0.02
    31   6    -0.01   0.03   0.02    -0.00   0.00   0.00     0.02  -0.07  -0.04
    32   1     0.10  -0.35  -0.19     0.01  -0.02  -0.01    -0.23   0.77   0.42
    33   6    -0.00   0.00  -0.00     0.00  -0.00   0.00     0.00  -0.00  -0.00
    34   6    -0.00  -0.00  -0.00    -0.00   0.00  -0.00     0.00   0.00   0.00
    35   1     0.00  -0.00   0.00     0.00  -0.00   0.00    -0.00   0.00  -0.00
    36   6    -0.02   0.02  -0.08     0.00  -0.00   0.00    -0.01   0.01  -0.04
    37   1     0.19   0.16   0.73    -0.00  -0.00  -0.01     0.09   0.07   0.34
    38   1     0.02  -0.42   0.23    -0.00   0.00  -0.00     0.01  -0.16   0.09
    39   6     0.00   0.00  -0.00     0.00   0.00   0.00    -0.00  -0.00  -0.00
    40   1    -0.00  -0.00  -0.00    -0.00  -0.00  -0.00     0.00   0.00   0.00
    41   1     0.00  -0.00   0.00     0.00  -0.00   0.00     0.00   0.00   0.00
    42   6    -0.00   0.00  -0.00     0.00  -0.00  -0.00    -0.00   0.00  -0.00
    43   1     0.03  -0.03   0.01    -0.00   0.00   0.00     0.01  -0.01   0.00
    44   6     0.00  -0.00  -0.00     0.00  -0.00  -0.00    -0.00   0.00   0.00
    45   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.00  -0.00  -0.00
    46   6    -0.00  -0.00  -0.00    -0.00  -0.00  -0.00    -0.00  -0.00  -0.00
    47   1     0.01   0.01   0.02     0.00   0.00   0.01     0.00   0.00   0.01
    48   6     0.00   0.00  -0.00     0.00   0.00  -0.00    -0.00   0.00   0.00
    49   1    -0.00  -0.00   0.00    -0.00  -0.00   0.00     0.00   0.00  -0.00
    50   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.00  -0.00  -0.00
    51   6    -0.00   0.00  -0.00     0.00   0.00   0.00     0.00  -0.00  -0.00
    52   1    -0.00  -0.00   0.00     0.00  -0.00   0.00     0.00   0.00   0.00
    53   6     0.00  -0.00  -0.00    -0.00   0.00  -0.00     0.00  -0.00  -0.00
    54   1    -0.00   0.00   0.00    -0.00   0.00   0.00    -0.00   0.00   0.00
    55   6     0.00   0.00   0.00    -0.00   0.00   0.00     0.00   0.00   0.00
    56   1    -0.00  -0.00  -0.00    -0.00  -0.00  -0.00    -0.00  -0.00  -0.00
    57   1     0.00  -0.00  -0.00     0.00  -0.00   0.00    -0.00   0.00  -0.00
    58   1     0.00   0.00   0.00     0.00   0.00  -0.00     0.00   0.00  -0.00
    59   6     0.00  -0.00   0.00    -0.00  -0.00   0.00    -0.00  -0.00  -0.00
    60   1    -0.00  -0.00  -0.00     0.00   0.00   0.00     0.00   0.00   0.00
    61   1     0.00   0.00  -0.00     0.00   0.00  -0.00    -0.00  -0.00   0.00
    62   1    -0.00   0.00  -0.00     0.00   0.00   0.00     0.00  -0.00   0.00
    63   6    -0.00  -0.00   0.00     0.00   0.00   0.00    -0.00  -0.00   0.00
    64   1     0.01   0.00  -0.00    -0.00  -0.00   0.00     0.00   0.00  -0.00
    65   1     0.00   0.00  -0.00    -0.00   0.00  -0.00     0.00   0.00  -0.00
    66   1     0.00   0.00   0.00    -0.00  -0.00  -0.00     0.00   0.00   0.00
    67   6     0.00   0.00   0.00    -0.00   0.00   0.00    -0.00   0.00   0.00
    68   1    -0.00  -0.00  -0.00    -0.00  -0.00   0.00    -0.00  -0.00  -0.00
    69   1    -0.00  -0.00   0.00     0.00   0.00   0.00     0.00  -0.00   0.00
    70   1     0.00  -0.00  -0.00     0.00  -0.00  -0.00     0.01  -0.01  -0.01
    71   6    -0.00  -0.00   0.00     0.02   0.06   0.02     0.00   0.00  -0.00
    72   1     0.00  -0.00  -0.00     0.14  -0.50  -0.14     0.00  -0.02  -0.01
    73   1     0.00   0.00  -0.01     0.03   0.01  -0.07    -0.00   0.00   0.01
    74   1     0.01   0.01  -0.00    -0.36  -0.25   0.01    -0.02  -0.02   0.00
                    211                    212                    213
                      A                      A                      A
 Frequencies --   3169.3447              3172.4729              3178.2900
 Red. masses --      1.1084                 1.1037                 1.1002
 Frc consts  --      6.5596                 6.5451                 6.5478
 IR Inten    --     16.5104                 7.3413                27.4351
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   8     0.00  -0.00  -0.00    -0.00  -0.00  -0.00     0.00   0.00  -0.00
     2   1     0.00   0.00   0.00    -0.00  -0.00  -0.00    -0.00  -0.00  -0.00
     3   8    -0.00  -0.00   0.00    -0.00   0.00  -0.00    -0.00   0.00  -0.00
     4   1     0.00  -0.00  -0.00     0.00   0.00   0.00     0.00  -0.00   0.00
     5   8    -0.00  -0.00   0.00    -0.00  -0.00   0.00    -0.00  -0.00   0.00
     6   8     0.00  -0.00   0.00     0.00  -0.00   0.00     0.00  -0.00   0.00
     7   8     0.00  -0.00  -0.00     0.00  -0.00  -0.00    -0.00   0.00   0.00
     8   1    -0.00   0.00   0.00    -0.00   0.00   0.00     0.00  -0.00  -0.00
     9   8    -0.00   0.00   0.00     0.00   0.00   0.00    -0.00   0.00   0.00
    10   8     0.00  -0.00   0.00    -0.00   0.00   0.00     0.00  -0.00  -0.00
    11   8     0.00   0.00   0.00    -0.00   0.00  -0.00     0.00  -0.00   0.00
    12   8    -0.00  -0.00  -0.00    -0.00   0.00  -0.00    -0.00   0.00  -0.00
    13   7    -0.00  -0.00  -0.00     0.00   0.00   0.00     0.00   0.00   0.00
    14   6    -0.00  -0.00  -0.00    -0.05  -0.01  -0.06     0.02   0.00   0.04
    15   1     0.00   0.00   0.00     0.54   0.35   0.34    -0.25  -0.17  -0.16
    16   1     0.00  -0.00   0.00     0.05  -0.20   0.42    -0.04   0.13  -0.27
    17   6    -0.00  -0.00   0.00    -0.00   0.00  -0.00    -0.00   0.00  -0.00
    18   6    -0.00  -0.00   0.00    -0.01  -0.02  -0.00    -0.04  -0.04   0.00
    19   1     0.00   0.00  -0.00     0.16   0.11  -0.01     0.55   0.36  -0.05
    20   1    -0.00   0.00   0.00    -0.02   0.07   0.02    -0.05   0.17   0.04
    21   6    -0.00   0.00  -0.00    -0.00  -0.00   0.00     0.00   0.00  -0.00
    22   1     0.00  -0.00   0.00     0.00   0.00  -0.00    -0.00  -0.00   0.00
    23   6     0.00   0.00   0.00     0.00  -0.00  -0.00     0.00  -0.00  -0.00
    24   6     0.00   0.00  -0.00    -0.00   0.00  -0.00     0.00   0.00  -0.00
    25   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    26   1    -0.00  -0.00   0.00    -0.00  -0.00   0.00    -0.00  -0.00   0.00
    27   6    -0.00   0.00   0.00     0.00  -0.00  -0.00    -0.00  -0.00   0.00
    28   6     0.00   0.00  -0.00    -0.00  -0.00  -0.00     0.00  -0.00   0.00
    29   6     0.00   0.00  -0.00    -0.00  -0.00   0.00     0.00   0.00  -0.00
    30   1    -0.00  -0.00   0.00     0.00   0.00  -0.00    -0.00  -0.00   0.00
    31   6    -0.00   0.00   0.00     0.00  -0.00  -0.00     0.00  -0.00  -0.00
    32   1     0.00  -0.00  -0.00    -0.00   0.01   0.01    -0.00   0.01   0.01
    33   6     0.00   0.00  -0.00    -0.00   0.00   0.00    -0.00   0.00   0.00
    34   6    -0.00   0.00  -0.00    -0.00   0.00  -0.00     0.00  -0.00   0.00
    35   1     0.01  -0.00   0.01     0.00  -0.00   0.00    -0.00   0.00  -0.00
    36   6     0.00   0.00   0.00    -0.00   0.00  -0.00     0.00   0.00   0.00
    37   1    -0.00  -0.00  -0.00     0.00   0.00   0.01    -0.00  -0.00  -0.01
    38   1     0.00  -0.00   0.00     0.00  -0.00   0.00    -0.00   0.00  -0.00
    39   6     0.00   0.00  -0.00    -0.00   0.00  -0.00     0.00   0.00  -0.00
    40   1    -0.00  -0.00  -0.00     0.00   0.00   0.00    -0.00  -0.00  -0.00
    41   1     0.00  -0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    42   6    -0.00   0.00  -0.00     0.00  -0.00   0.00    -0.00   0.00  -0.00
    43   1     0.00  -0.00   0.00    -0.00   0.00  -0.00     0.00  -0.00   0.00
    44   6     0.00  -0.00   0.00    -0.00  -0.00  -0.00     0.00  -0.00  -0.00
    45   1    -0.00  -0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    46   6    -0.00  -0.00  -0.00    -0.00  -0.00  -0.00     0.00   0.00   0.00
    47   1     0.00   0.00   0.00     0.02   0.02   0.03    -0.01  -0.01  -0.01
    48   6     0.00   0.00  -0.00    -0.00  -0.00   0.00    -0.00  -0.00  -0.00
    49   1    -0.00  -0.01   0.00     0.00   0.00  -0.00     0.00   0.00  -0.00
    50   1     0.00   0.00   0.01    -0.00   0.00   0.00     0.00   0.00   0.00
    51   6    -0.00   0.00  -0.00    -0.00  -0.00  -0.00    -0.00   0.00  -0.00
    52   1     0.00  -0.00   0.00     0.00  -0.00   0.00     0.00  -0.00   0.00
    53   6    -0.00   0.00   0.00    -0.00   0.00   0.00     0.00  -0.00  -0.00
    54   1     0.00  -0.00  -0.00     0.00  -0.00  -0.00    -0.00   0.00   0.00
    55   6    -0.00  -0.00  -0.00     0.00   0.00   0.00    -0.00  -0.00  -0.00
    56   1     0.00   0.00   0.00    -0.00  -0.00  -0.00     0.00   0.00   0.00
    57   1     0.00  -0.00  -0.00     0.00  -0.00   0.00    -0.00   0.00  -0.00
    58   1    -0.00  -0.00   0.00     0.00   0.00  -0.00    -0.00  -0.00   0.00
    59   6    -0.01  -0.03  -0.09    -0.00   0.00   0.00    -0.00   0.00   0.00
    60   1     0.15   0.49   0.71    -0.00  -0.00  -0.01    -0.00  -0.00  -0.00
    61   1    -0.24  -0.16   0.35     0.00   0.00  -0.00     0.00   0.00  -0.00
    62   1     0.17  -0.00   0.03    -0.00  -0.00   0.00    -0.00   0.00  -0.00
    63   6    -0.00   0.00   0.00     0.00   0.00   0.00    -0.00  -0.00  -0.00
    64   1     0.00   0.00  -0.00    -0.01  -0.00   0.00     0.00   0.00  -0.00
    65   1    -0.00  -0.00   0.00    -0.00   0.00  -0.00     0.00  -0.00  -0.00
    66   1     0.00  -0.00   0.00    -0.00   0.00  -0.00     0.00  -0.00   0.00
    67   6    -0.00   0.00  -0.00    -0.00  -0.00  -0.00    -0.00   0.00   0.00
    68   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00  -0.00   0.00
    69   1    -0.00  -0.00   0.00     0.00   0.00  -0.00    -0.00  -0.00   0.00
    70   1     0.00  -0.00  -0.00     0.00  -0.00  -0.00     0.00  -0.00  -0.00
    71   6    -0.00  -0.00   0.00    -0.02  -0.04  -0.00    -0.02  -0.05  -0.00
    72   1    -0.00   0.00   0.00    -0.08   0.28   0.08    -0.09   0.33   0.09
    73   1     0.00  -0.00  -0.00     0.01  -0.00  -0.02     0.02  -0.00  -0.05
    74   1     0.01   0.00  -0.00     0.27   0.19  -0.01     0.36   0.25  -0.01
                    214                    215                    216
                      A                      A                      A
 Frequencies --   3618.7229              3635.3122              3637.5446
 Red. masses --      1.0650                 1.0655                 1.0653
 Frc consts  --      8.2172                 8.2963                 8.3052
 IR Inten    --    179.3205               171.3588               256.2141
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   8     0.03   0.02   0.02    -0.00  -0.00  -0.00    -0.03  -0.03  -0.02
     2   1    -0.41  -0.40  -0.26     0.04   0.04   0.03     0.51   0.49   0.33
     3   8    -0.00  -0.00  -0.00    -0.01  -0.01  -0.06     0.00   0.00   0.00
     4   1     0.00   0.00   0.01     0.15   0.20   0.96    -0.01  -0.01  -0.07
     5   8    -0.00   0.00   0.00    -0.00   0.00  -0.00     0.00  -0.00   0.00
     6   8    -0.00  -0.00   0.00     0.00  -0.00  -0.00    -0.00   0.00  -0.00
     7   8    -0.04   0.01   0.03    -0.00   0.00   0.00    -0.03   0.01   0.02
     8   1     0.60  -0.17  -0.46     0.03  -0.01  -0.02     0.49  -0.13  -0.37
     9   8     0.00   0.00   0.00     0.00   0.00  -0.00     0.00   0.00   0.00
    10   8     0.00  -0.00  -0.00     0.00  -0.00  -0.00     0.00  -0.00  -0.00
    11   8     0.00  -0.00   0.00     0.00  -0.00  -0.00     0.00  -0.00   0.00
    12   8    -0.00   0.00  -0.00    -0.00   0.00  -0.00     0.00  -0.00   0.00
    13   7    -0.00  -0.00  -0.00    -0.00  -0.00  -0.00    -0.00   0.00  -0.00
    14   6     0.00  -0.00  -0.00     0.00  -0.00  -0.00     0.00  -0.00  -0.00
    15   1     0.00   0.00   0.00    -0.00   0.00   0.00    -0.00   0.00   0.00
    16   1    -0.00   0.00   0.00     0.00   0.00  -0.00     0.00  -0.00   0.00
    17   6     0.00   0.00  -0.00     0.00   0.00   0.00     0.00  -0.00  -0.00
    18   6     0.00   0.00   0.00     0.00  -0.00  -0.00    -0.00  -0.00  -0.00
    19   1    -0.00  -0.00   0.00    -0.00  -0.00   0.00     0.00   0.00  -0.00
    20   1    -0.00  -0.00  -0.00    -0.00   0.00   0.00     0.00   0.00   0.00
    21   6    -0.00   0.00  -0.00    -0.00   0.00  -0.00    -0.00   0.00  -0.00
    22   1     0.00  -0.00   0.00    -0.00  -0.00   0.00     0.00  -0.00   0.00
    23   6     0.00  -0.00  -0.00     0.00  -0.00   0.00    -0.00   0.00  -0.00
    24   6     0.00  -0.00  -0.00     0.00   0.00   0.00    -0.00  -0.00  -0.00
    25   1    -0.00   0.00   0.00    -0.00  -0.00  -0.00    -0.00   0.00   0.00
    26   1    -0.00  -0.00   0.00     0.00  -0.00  -0.00     0.00   0.00  -0.00
    27   6     0.00   0.00  -0.00    -0.00  -0.00   0.00    -0.00  -0.00   0.00
    28   6    -0.00  -0.00   0.00    -0.00   0.00   0.00    -0.00   0.00   0.00
    29   6     0.00   0.00  -0.00     0.00  -0.00  -0.00     0.00  -0.00   0.00
    30   1    -0.00  -0.00   0.00    -0.00  -0.00  -0.00    -0.00  -0.00   0.00
    31   6     0.00   0.00  -0.00     0.00   0.00   0.00    -0.00  -0.00  -0.00
    32   1    -0.00  -0.00  -0.00    -0.00   0.00  -0.00     0.00   0.00   0.00
    33   6    -0.00  -0.00   0.00     0.00   0.00  -0.00    -0.00   0.00  -0.00
    34   6    -0.00  -0.00  -0.00    -0.00  -0.00  -0.00     0.00  -0.00  -0.00
    35   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    36   6    -0.00   0.00  -0.00     0.00   0.00   0.00    -0.00   0.00   0.00
    37   1    -0.00   0.00  -0.00     0.00  -0.00  -0.00     0.00  -0.00  -0.00
    38   1     0.00  -0.00   0.00     0.00  -0.00  -0.00     0.00  -0.00   0.00
    39   6    -0.00  -0.00  -0.00    -0.00  -0.00  -0.00     0.00  -0.00   0.00
    40   1    -0.00   0.00  -0.00     0.00   0.00   0.00     0.00  -0.00  -0.00
    41   1     0.00   0.00   0.00     0.00   0.00   0.00    -0.00  -0.00  -0.00
    42   6    -0.00   0.00  -0.00     0.00  -0.00  -0.00    -0.00   0.00  -0.00
    43   1     0.00  -0.00   0.00     0.00  -0.00  -0.00     0.00  -0.00   0.00
    44   6    -0.00   0.00   0.00     0.00  -0.00  -0.00     0.00   0.00   0.00
    45   1    -0.00  -0.00   0.00    -0.00   0.00   0.00     0.00  -0.00  -0.00
    46   6     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    47   1    -0.00  -0.00  -0.00    -0.00  -0.00  -0.00    -0.00  -0.00  -0.00
    48   6    -0.00  -0.00  -0.00    -0.00  -0.00  -0.00     0.00   0.00   0.00
    49   1     0.00   0.00  -0.00     0.01   0.01  -0.00    -0.00  -0.00  -0.00
    50   1     0.00   0.00   0.00     0.01   0.00   0.02    -0.00  -0.00  -0.00
    51   6    -0.00   0.00   0.00    -0.00  -0.00   0.00    -0.00  -0.00   0.00
    52   1     0.00  -0.00   0.00    -0.00   0.00  -0.00     0.00   0.00  -0.00
    53   6     0.00  -0.00  -0.00    -0.00  -0.00  -0.00    -0.00  -0.00  -0.00
    54   1     0.00   0.00   0.00     0.00  -0.00  -0.00     0.00   0.00  -0.00
    55   6    -0.00   0.00  -0.00    -0.00   0.00  -0.00    -0.00   0.00  -0.00
    56   1     0.00   0.00   0.00     0.00   0.00   0.00     0.00   0.00   0.00
    57   1     0.00  -0.00  -0.00     0.00  -0.00  -0.00     0.00  -0.00  -0.00
    58   1     0.00  -0.00   0.00     0.00  -0.00   0.00     0.00  -0.00   0.00
    59   6    -0.00   0.00  -0.00    -0.00   0.00  -0.00    -0.00   0.00  -0.00
    60   1    -0.00  -0.00   0.00     0.00   0.00   0.00    -0.00  -0.00  -0.00
    61   1    -0.00  -0.00   0.00     0.00   0.00  -0.00     0.00  -0.00   0.00
    62   1     0.01  -0.00   0.00     0.00  -0.00   0.00     0.01  -0.00   0.00
    63   6    -0.00   0.00   0.00    -0.00   0.00   0.00    -0.00   0.00   0.00
    64   1     0.00  -0.00  -0.00     0.00  -0.00  -0.00     0.00  -0.00  -0.00
    65   1    -0.00  -0.00   0.00    -0.00  -0.00  -0.00    -0.00  -0.00   0.00
    66   1    -0.00  -0.00  -0.00    -0.00  -0.00  -0.00    -0.00  -0.00  -0.00
    67   6     0.00   0.00  -0.00    -0.00   0.00  -0.00     0.00  -0.00   0.00
    68   1     0.00  -0.00   0.00    -0.00   0.00  -0.00    -0.00   0.00  -0.00
    69   1    -0.00  -0.00   0.00    -0.00   0.00   0.00    -0.00   0.00  -0.00
    70   1     0.00  -0.00  -0.00     0.00  -0.00  -0.00    -0.00   0.00   0.00
    71   6    -0.00   0.00   0.00     0.00   0.00  -0.00     0.00  -0.00  -0.00
    72   1     0.00  -0.00  -0.00    -0.00   0.00   0.00    -0.00   0.00   0.00
    73   1     0.00  -0.00  -0.00    -0.00  -0.00   0.00    -0.00   0.00   0.00
    74   1    -0.00  -0.00  -0.00    -0.00  -0.00  -0.00     0.00   0.00   0.00

 -------------------
 - Thermochemistry -
 -------------------
 Temperature   298.150 Kelvin.  Pressure   1.00000 Atm.
 Atom     1 has atomic number  8 and mass  15.99491
 Atom     2 has atomic number  1 and mass   1.00783
 Atom     3 has atomic number  8 and mass  15.99491
 Atom     4 has atomic number  1 and mass   1.00783
 Atom     5 has atomic number  8 and mass  15.99491
 Atom     6 has atomic number  8 and mass  15.99491
 Atom     7 has atomic number  8 and mass  15.99491
 Atom     8 has atomic number  1 and mass   1.00783
 Atom     9 has atomic number  8 and mass  15.99491
 Atom    10 has atomic number  8 and mass  15.99491
 Atom    11 has atomic number  8 and mass  15.99491
 Atom    12 has atomic number  8 and mass  15.99491
 Atom    13 has atomic number  7 and mass  14.00307
 Atom    14 has atomic number  6 and mass  12.00000
 Atom    15 has atomic number  1 and mass   1.00783
 Atom    16 has atomic number  1 and mass   1.00783
 Atom    17 has atomic number  6 and mass  12.00000
 Atom    18 has atomic number  6 and mass  12.00000
 Atom    19 has atomic number  1 and mass   1.00783
 Atom    20 has atomic number  1 and mass   1.00783
 Atom    21 has atomic number  6 and mass  12.00000
 Atom    22 has atomic number  1 and mass   1.00783
 Atom    23 has atomic number  6 and mass  12.00000
 Atom    24 has atomic number  6 and mass  12.00000
 Atom    25 has atomic number  1 and mass   1.00783
 Atom    26 has atomic number  1 and mass   1.00783
 Atom    27 has atomic number  6 and mass  12.00000
 Atom    28 has atomic number  6 and mass  12.00000
 Atom    29 has atomic number  6 and mass  12.00000
 Atom    30 has atomic number  1 and mass   1.00783
 Atom    31 has atomic number  6 and mass  12.00000
 Atom    32 has atomic number  1 and mass   1.00783
 Atom    33 has atomic number  6 and mass  12.00000
 Atom    34 has atomic number  6 and mass  12.00000
 Atom    35 has atomic number  1 and mass   1.00783
 Atom    36 has atomic number  6 and mass  12.00000
 Atom    37 has atomic number  1 and mass   1.00783
 Atom    38 has atomic number  1 and mass   1.00783
 Atom    39 has atomic number  6 and mass  12.00000
 Atom    40 has atomic number  1 and mass   1.00783
 Atom    41 has atomic number  1 and mass   1.00783
 Atom    42 has atomic number  6 and mass  12.00000
 Atom    43 has atomic number  1 and mass   1.00783
 Atom    44 has atomic number  6 and mass  12.00000
 Atom    45 has atomic number  1 and mass   1.00783
 Atom    46 has atomic number  6 and mass  12.00000
 Atom    47 has atomic number  1 and mass   1.00783
 Atom    48 has atomic number  6 and mass  12.00000
 Atom    49 has atomic number  1 and mass   1.00783
 Atom    50 has atomic number  1 and mass   1.00783
 Atom    51 has atomic number  6 and mass  12.00000
 Atom    52 has atomic number  1 and mass   1.00783
 Atom    53 has atomic number  6 and mass  12.00000
 Atom    54 has atomic number  1 and mass   1.00783
 Atom    55 has atomic number  6 and mass  12.00000
 Atom    56 has atomic number  1 and mass   1.00783
 Atom    57 has atomic number  1 and mass   1.00783
 Atom    58 has atomic number  1 and mass   1.00783
 Atom    59 has atomic number  6 and mass  12.00000
 Atom    60 has atomic number  1 and mass   1.00783
 Atom    61 has atomic number  1 and mass   1.00783
 Atom    62 has atomic number  1 and mass   1.00783
 Atom    63 has atomic number  6 and mass  12.00000
 Atom    64 has atomic number  1 and mass   1.00783
 Atom    65 has atomic number  1 and mass   1.00783
 Atom    66 has atomic number  1 and mass   1.00783
 Atom    67 has atomic number  6 and mass  12.00000
 Atom    68 has atomic number  1 and mass   1.00783
 Atom    69 has atomic number  1 and mass   1.00783
 Atom    70 has atomic number  1 and mass   1.00783
 Atom    71 has atomic number  6 and mass  12.00000
 Atom    72 has atomic number  1 and mass   1.00783
 Atom    73 has atomic number  1 and mass   1.00783
 Atom    74 has atomic number  1 and mass   1.00783
 Molecular mass:   497.26248 amu.
 Principal axes and moments of inertia in atomic units:
                           1         2         3
     Eigenvalues --  9603.07329********************
           X            0.99994  -0.00652  -0.00842
           Y            0.00648   0.99997  -0.00517
           Z            0.00845   0.00512   0.99995
 This molecule is an asymmetric top.
 Rotational symmetry number  1.
 Warning -- assumption of classical behavior for rotation
           may cause significant error
 Rotational temperatures (Kelvin)      0.00902     0.00519     0.00467
 Rotational constants (GHZ):           0.18793     0.10822     0.09727
 Zero-point vibrational energy    1701871.0 (Joules/Mol)
                                  406.75692 (Kcal/Mol)
 Warning -- explicit consideration of  57 degrees of freedom as
           vibrations may cause significant error
 Vibrational temperatures:     46.17    60.46    69.27    96.53   100.63
          (Kelvin)            108.25   131.87   141.81   148.97   153.75
                              174.15   183.56   202.07   216.56   235.01
                              241.19   252.44   253.43   277.60   290.95
                              300.20   311.22   332.46   345.77   367.64
                              369.23   390.74   405.58   421.44   439.29
                              441.75   453.76   458.63   467.62   490.11
                              496.16   507.10   516.39   530.80   536.64
                              560.66   602.89   609.24   629.18   656.93
                              665.27   685.24   706.14   717.29   737.46
                              771.78   793.38   806.32   843.95   849.14
                              861.73   877.41   903.64   914.30   950.63
                              978.98   997.22  1025.18  1063.67  1094.34
                             1109.08  1127.10  1139.37  1162.24  1174.55
                             1239.00  1276.30  1283.51  1294.23  1314.84
                             1335.29  1347.02  1383.58  1391.58  1405.90
                             1444.72  1467.38  1472.86  1488.43  1490.01
                             1514.71  1522.22  1525.66  1539.52  1550.43
                             1573.57  1583.53  1595.16  1605.32  1611.73
                             1621.07  1631.97  1638.60  1651.41  1671.97
                             1681.08  1691.33  1701.52  1703.78  1707.06
                             1713.03  1716.45  1717.81  1720.46  1723.08
                             1726.90  1736.11  1739.17  1746.56  1749.76
                             1759.38  1781.46  1791.49  1794.90  1800.62
                             1809.51  1813.68  1819.30  1826.96  1838.87
                             1861.53  1869.56  1880.33  1884.57  1888.92
                             1913.12  1920.84  1934.59  1945.42  1955.53
                             1963.75  1968.94  1973.81  1998.45  2011.62
                             2014.23  2015.29  2021.21  2030.37  2044.26
                             2051.59  2055.59  2056.18  2062.39  2068.14
                             2078.51  2086.42  2094.83  2102.43  2114.94
                             2120.87  2123.89  2126.22  2128.65  2128.97
                             2130.07  2131.06  2132.11  2133.84  2138.54
                             2141.15  2144.56  2147.19  2152.97  2154.86
                             2158.40  2161.11  2168.63  2174.24  2176.27
                             2182.07  2618.77  4270.43  4287.81  4302.97
                             4304.70  4311.51  4330.60  4372.12  4380.18
                             4381.50  4383.26  4387.18  4391.58  4399.66
                             4403.87  4410.09  4417.30  4433.22  4444.32
                             4452.71  4458.01  4474.24  4475.69  4477.03
                             4490.51  4506.70  4517.54  4518.29  4520.59
                             4526.17  4531.68  4540.27  4548.26  4553.08
                             4559.98  4564.48  4572.85  5206.54  5230.40
                             5233.62
 
 Zero-point correction=                           0.648208 (Hartree/Particle)
 Thermal correction to Energy=                    0.680631
 Thermal correction to Enthalpy=                  0.681575
 Thermal correction to Gibbs Free Energy=         0.587987
 Sum of electronic and zero-point Energies=          -1705.430566
 Sum of electronic and thermal Energies=             -1705.398144
 Sum of electronic and thermal Enthalpies=           -1705.397200
 Sum of electronic and thermal Free Energies=        -1705.490787
 
                     E (Thermal)             CV                S
                      KCal/Mol        Cal/Mol-Kelvin    Cal/Mol-Kelvin
 Total                  427.102            129.607            196.972
 Electronic               0.000              0.000              0.000
 Translational            0.889              2.981             44.499
 Rotational               0.889              2.981             36.339
 Vibrational            425.325            123.645            116.133
 Vibration     1          0.594              1.983              5.696
 Vibration     2          0.595              1.980              5.161
 Vibration     3          0.595              1.978              4.892
 Vibration     4          0.598              1.970              4.237
 Vibration     5          0.598              1.968              4.155
 Vibration     6          0.599              1.966              4.011
 Vibration     7          0.602              1.955              3.625
 Vibration     8          0.604              1.950              3.482
 Vibration     9          0.605              1.946              3.387
 Vibration    10          0.606              1.944              3.325
 Vibration    11          0.609              1.932              3.084
 Vibration    12          0.611              1.926              2.982
 Vibration    13          0.615              1.913              2.798
 Vibration    14          0.618              1.902              2.666
 Vibration    15          0.623              1.887              2.511
 Vibration    16          0.624              1.882              2.462
 Vibration    17          0.627              1.873              2.376
 Vibration    18          0.628              1.872              2.369
 Vibration    19          0.635              1.850              2.199
 Vibration    20          0.639              1.837              2.113
 Vibration    21          0.642              1.828              2.055
 Vibration    22          0.645              1.816              1.990
 Vibration    23          0.653              1.793              1.871
 Vibration    24          0.657              1.779              1.800
 Vibration    25          0.666              1.753              1.692
 Vibration    26          0.666              1.752              1.685
 Vibration    27          0.675              1.726              1.586
 Vibration    28          0.681              1.707              1.522
 Vibration    29          0.688              1.687              1.457
 Vibration    30          0.696              1.664              1.388
 Vibration    31          0.697              1.660              1.378
 Vibration    32          0.703              1.644              1.334
 Vibration    33          0.705              1.638              1.316
 Vibration    34          0.709              1.625              1.285
 Vibration    35          0.720              1.594              1.209
 Vibration    36          0.723              1.586              1.190
 Vibration    37          0.729              1.570              1.155
 Vibration    38          0.734              1.557              1.127
 Vibration    39          0.741              1.536              1.084
 Vibration    40          0.744              1.528              1.068
 Vibration    41          0.758              1.492              1.001
 Vibration    42          0.782              1.429              0.895
 Vibration    43          0.786              1.419              0.880
 Vibration    44          0.798              1.389              0.835
 Vibration    45          0.815              1.346              0.776
 Vibration    46          0.820              1.333              0.759
 Vibration    47          0.833              1.303              0.720
 Vibration    48          0.847              1.270              0.682
 Vibration    49          0.854              1.253              0.662
 Vibration    50          0.868              1.222              0.627
 Vibration    51          0.891              1.169              0.573
 Vibration    52          0.907              1.137              0.541
 Vibration    53          0.916              1.117              0.523
 Vibration    54          0.944              1.060              0.473
 Vibration    55          0.948              1.053              0.467
 Vibration    56          0.957              1.034              0.451
 Vibration    57          0.969              1.011              0.433
                       Q            Log10(Q)             Ln(Q)
 Total Bot       0.350598-270       -270.455191       -622.746091
 Total V=0       0.500863D+28         27.699719         63.780961
 Vib (Bot)       0.412239-286       -286.384851       -659.425488
 Vib (Bot)    1  0.645146D+01          0.809658          1.864307
 Vib (Bot)    2  0.492293D+01          0.692224          1.593904
 Vib (Bot)    3  0.429472D+01          0.632935          1.457387
 Vib (Bot)    4  0.307524D+01          0.487879          1.123383
 Vib (Bot)    5  0.294888D+01          0.469657          1.081426
 Vib (Bot)    6  0.273920D+01          0.437624          1.007666
 Vib (Bot)    7  0.224269D+01          0.350770          0.807677
 Vib (Bot)    8  0.208270D+01          0.318628          0.733667
 Vib (Bot)    9  0.198078D+01          0.296837          0.683493
 Vib (Bot)   10  0.191785D+01          0.282814          0.651204
 Vib (Bot)   11  0.168797D+01          0.227365          0.523528
 Vib (Bot)   12  0.159887D+01          0.203814          0.469299
 Vib (Bot)   13  0.144762D+01          0.160656          0.369923
 Vib (Bot)   14  0.134695D+01          0.129351          0.297841
 Vib (Bot)   15  0.123643D+01          0.092171          0.212232
 Vib (Bot)   16  0.120309D+01          0.080296          0.184889
 Vib (Bot)   17  0.114654D+01          0.059387          0.136745
 Vib (Bot)   18  0.114178D+01          0.057582          0.132587
 Vib (Bot)   19  0.103618D+01          0.015435          0.035541
 Vib (Bot)   20  0.985175D+00         -0.006486         -0.014936
 Vib (Bot)   21  0.952436D+00         -0.021164         -0.048732
 Vib (Bot)   22  0.915868D+00         -0.038167         -0.087883
 Vib (Bot)   23  0.851956D+00         -0.069583         -0.160220
 Vib (Bot)   24  0.815776D+00         -0.088429         -0.203616
 Vib (Bot)   25  0.761795D+00         -0.118162         -0.272078
 Vib (Bot)   26  0.758118D+00         -0.120263         -0.276916
 Vib (Bot)   27  0.711054D+00         -0.148098         -0.341007
 Vib (Bot)   28  0.681355D+00         -0.166626         -0.383672
 Vib (Bot)   29  0.651820D+00         -0.185872         -0.427986
 Vib (Bot)   30  0.620997D+00         -0.206911         -0.476429
 Vib (Bot)   31  0.616924D+00         -0.209768         -0.483010
 Vib (Bot)   32  0.597681D+00         -0.223530         -0.514697
 Vib (Bot)   33  0.590157D+00         -0.229032         -0.527367
 Vib (Bot)   34  0.576640D+00         -0.239095         -0.550537
 Vib (Bot)   35  0.544881D+00         -0.263698         -0.607188
 Vib (Bot)   36  0.536793D+00         -0.270193         -0.622142
 Vib (Bot)   37  0.522636D+00         -0.281801         -0.648871
 Vib (Bot)   38  0.511053D+00         -0.291534         -0.671282
 Vib (Bot)   39  0.493843D+00         -0.306411         -0.705537
 Vib (Bot)   40  0.487120D+00         -0.312364         -0.719245
 Vib (Bot)   41  0.460826D+00         -0.336463         -0.774734
 Vib (Bot)   42  0.419346D+00         -0.377428         -0.869059
 Vib (Bot)   43  0.413576D+00         -0.383444         -0.882913
 Vib (Bot)   44  0.396160D+00         -0.402130         -0.925938
 Vib (Bot)   45  0.373563D+00         -0.427636         -0.984668
 Vib (Bot)   46  0.367119D+00         -0.435193         -1.002068
 Vib (Bot)   47  0.352286D+00         -0.453104         -1.043311
 Vib (Bot)   48  0.337600D+00         -0.471598         -1.085895
 Vib (Bot)   49  0.330091D+00         -0.481366         -1.108386
 Vib (Bot)   50  0.317057D+00         -0.498863         -1.148675
 Vib (Bot)   51  0.296359D+00         -0.528182         -1.216185
 Vib (Bot)   52  0.284201D+00         -0.546374         -1.258072
 Vib (Bot)   53  0.277218D+00         -0.557179         -1.282951
 Vib (Bot)   54  0.258069D+00         -0.588264         -1.354528
 Vib (Bot)   55  0.255556D+00         -0.592513         -1.364313
 Vib (Bot)   56  0.249584D+00         -0.602783         -1.387960
 Vib (Bot)   57  0.242378D+00         -0.615508         -1.417259
 Vib (V=0)       0.588925D+12         11.770060         27.101564
 Vib (V=0)    1  0.697081D+01          0.843283          1.941731
 Vib (V=0)    2  0.544826D+01          0.736258          1.695296
 Vib (V=0)    3  0.482373D+01          0.683383          1.573547
 Vib (V=0)    4  0.361562D+01          0.558183          1.285264
 Vib (V=0)    5  0.349097D+01          0.542946          1.250179
 Vib (V=0)    6  0.328446D+01          0.516464          1.189202
 Vib (V=0)    7  0.279775D+01          0.446809          1.028816
 Vib (V=0)    8  0.264188D+01          0.421913          0.971491
 Vib (V=0)    9  0.254292D+01          0.405332          0.933311
 Vib (V=0)   10  0.248195D+01          0.394794          0.909046
 Vib (V=0)   11  0.226047D+01          0.354198          0.815572
 Vib (V=0)   12  0.217523D+01          0.337505          0.777134
 Vib (V=0)   13  0.203154D+01          0.307825          0.708794
 Vib (V=0)   14  0.193676D+01          0.287075          0.661015
 Vib (V=0)   15  0.183371D+01          0.263330          0.606339
 Vib (V=0)   16  0.180285D+01          0.255959          0.589368
 Vib (V=0)   17  0.175082D+01          0.243241          0.560083
 Vib (V=0)   18  0.174646D+01          0.242158          0.557590
 Vib (V=0)   19  0.165051D+01          0.217618          0.501083
 Vib (V=0)   20  0.160479D+01          0.205419          0.472996
 Vib (V=0)   21  0.157570D+01          0.197474          0.454701
 Vib (V=0)   22  0.154346D+01          0.188496          0.434028
 Vib (V=0)   23  0.148784D+01          0.172556          0.397326
 Vib (V=0)   24  0.145681D+01          0.163404          0.376251
 Vib (V=0)   25  0.141123D+01          0.149596          0.344458
 Vib (V=0)   26  0.140815D+01          0.148650          0.342280
 Vib (V=0)   27  0.136925D+01          0.136483          0.314264
 Vib (V=0)   28  0.134513D+01          0.128764          0.296491
 Vib (V=0)   29  0.132150D+01          0.121069          0.278771
 Vib (V=0)   30  0.129727D+01          0.113030          0.260261
 Vib (V=0)   31  0.129410D+01          0.111968          0.257816
 Vib (V=0)   32  0.127925D+01          0.106954          0.246270
 Vib (V=0)   33  0.127349D+01          0.104995          0.241760
 Vib (V=0)   34  0.126323D+01          0.101481          0.233669
 Vib (V=0)   35  0.123952D+01          0.093255          0.214727
 Vib (V=0)   36  0.123359D+01          0.091169          0.209925
 Vib (V=0)   37  0.122329D+01          0.087529          0.201544
 Vib (V=0)   38  0.121497D+01          0.084564          0.194715
 Vib (V=0)   39  0.120277D+01          0.080181          0.184625
 Vib (V=0)   40  0.119806D+01          0.078478          0.180702
 Vib (V=0)   41  0.117997D+01          0.071871          0.165490
 Vib (V=0)   42  0.115257D+01          0.061668          0.141996
 Vib (V=0)   43  0.114888D+01          0.060275          0.138788
 Vib (V=0)   44  0.113792D+01          0.056112          0.129202
 Vib (V=0)   45  0.112414D+01          0.050820          0.117017
 Vib (V=0)   46  0.112030D+01          0.049336          0.113600
 Vib (V=0)   47  0.111164D+01          0.045965          0.105838
 Vib (V=0)   48  0.110330D+01          0.042694          0.098308
 Vib (V=0)   49  0.109913D+01          0.041050          0.094522
 Vib (V=0)   50  0.109205D+01          0.038243          0.088058
 Vib (V=0)   51  0.108123D+01          0.033918          0.078099
 Vib (V=0)   52  0.107513D+01          0.031460          0.072438
 Vib (V=0)   53  0.107171D+01          0.030076          0.069253
 Vib (V=0)   54  0.106267D+01          0.026399          0.060786
 Vib (V=0)   55  0.106152D+01          0.025930          0.059705
 Vib (V=0)   56  0.105883D+01          0.024827          0.057166
 Vib (V=0)   57  0.105565D+01          0.023520          0.054157
 Electronic      0.100000D+01          0.000000          0.000000
 Translational   0.435845D+09          8.639332         19.892798
 Rotational      0.195131D+08          7.290327         16.786599
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        8          -0.000000874   -0.000002214   -0.000006940
      2        1          -0.000001407   -0.000000408   -0.000001187
      3        8           0.000002211   -0.000000979   -0.000000992
      4        1          -0.000001242    0.000000644    0.000000914
      5        8           0.000002830    0.000000307   -0.000001465
      6        8          -0.000003707   -0.000002577    0.000001402
      7        8           0.000000833   -0.000001518    0.000000330
      8        1           0.000002072   -0.000001882   -0.000001486
      9        8          -0.000000376    0.000001499   -0.000001592
     10        8          -0.000000244   -0.000000286    0.000001400
     11        8           0.000002428   -0.000003472   -0.000000579
     12        8          -0.000001830    0.000000753   -0.000001880
     13        7           0.000003361    0.000001051   -0.000000358
     14        6          -0.000000348    0.000000191    0.000000651
     15        1           0.000000151   -0.000001223    0.000000160
     16        1           0.000000536   -0.000000443   -0.000001063
     17        6          -0.000000621    0.000000088   -0.000000205
     18        6          -0.000002330    0.000001291   -0.000001930
     19        1          -0.000000468   -0.000000217   -0.000001346
     20        1          -0.000000743    0.000001140   -0.000001091
     21        6           0.000000198   -0.000000757    0.000000061
     22        1           0.000001077   -0.000000726    0.000001884
     23        6          -0.000001465   -0.000000386   -0.000001928
     24        6          -0.000000579    0.000003140   -0.000000026
     25        1          -0.000001446    0.000000900    0.000001252
     26        1          -0.000001116    0.000001389    0.000001773
     27        6          -0.000001413    0.000001531   -0.000000983
     28        6           0.000003200   -0.000002197   -0.000001605
     29        6           0.000002011    0.000003668    0.000000881
     30        1           0.000000954    0.000000515    0.000000571
     31        6          -0.000005040   -0.000002326    0.000002631
     32        1          -0.000000645    0.000001606    0.000000342
     33        6           0.000000250    0.000000348    0.000000748
     34        6           0.000001075   -0.000001638   -0.000001155
     35        1           0.000000432    0.000000299   -0.000001401
     36        6           0.000001249   -0.000000717   -0.000001062
     37        1          -0.000000137    0.000000589    0.000000545
     38        1          -0.000001289    0.000001781    0.000002065
     39        6           0.000000562    0.000000843    0.000000913
     40        1          -0.000000784    0.000001155   -0.000000092
     41        1          -0.000000268    0.000000149    0.000001061
     42        6          -0.000001144    0.000000339    0.000001420
     43        1           0.000000047    0.000000206    0.000001719
     44        6           0.000000499   -0.000000098    0.000002297
     45        1           0.000000060    0.000000448    0.000000033
     46        6           0.000001889    0.000000211   -0.000001349
     47        1          -0.000001019    0.000000873    0.000000538
     48        6          -0.000000370   -0.000000675   -0.000000864
     49        1           0.000001712   -0.000000196   -0.000001965
     50        1           0.000000806   -0.000000474   -0.000000014
     51        6          -0.000001004    0.000001098    0.000003188
     52        1          -0.000000601   -0.000000484    0.000001544
     53        6           0.000002398   -0.000002165    0.000001221
     54        1           0.000000180   -0.000000644    0.000000961
     55        6           0.000002615   -0.000000718    0.000003675
     56        1           0.000000943   -0.000002209    0.000001106
     57        1           0.000001544   -0.000002119    0.000000257
     58        1           0.000001993   -0.000001471    0.000001651
     59        6           0.000001156   -0.000002894   -0.000000537
     60        1           0.000001787   -0.000000763   -0.000000598
     61        1           0.000002662   -0.000002824   -0.000001675
     62        1          -0.000000689   -0.000001570   -0.000001704
     63        6          -0.000001401    0.000000323   -0.000000937
     64        1          -0.000000372    0.000000041    0.000000506
     65        1          -0.000000833    0.000001299    0.000000899
     66        1          -0.000000309    0.000000710   -0.000000548
     67        6          -0.000002671    0.000002598    0.000002165
     68        1          -0.000001144    0.000001031    0.000003085
     69        1          -0.000001168    0.000002331    0.000002267
     70        1          -0.000001195    0.000001753    0.000002176
     71        6          -0.000000641    0.000000666   -0.000001223
     72        1          -0.000000390    0.000000882   -0.000003323
     73        1          -0.000001225    0.000001143   -0.000002663
     74        1          -0.000001173    0.000002440   -0.000002527
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000006940 RMS     0.000001583
 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4.

 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad
 Berny optimization.
 Internal  Forces:  Max     0.000005601 RMS     0.000000916
 Search for a local minimum.
 Step number   1 out of a maximum of    2
 All quantities printed in internal units (Hartrees-Bohrs-Radians)
 Second derivative matrix not updated -- analytic derivatives used.
 ITU=  0
     Eigenvalues ---    0.00032   0.00203   0.00250   0.00258   0.00377
     Eigenvalues ---    0.00442   0.00457   0.00493   0.00510   0.00572
     Eigenvalues ---    0.00659   0.00687   0.00739   0.00848   0.00917
     Eigenvalues ---    0.00996   0.01024   0.01079   0.01201   0.01317
     Eigenvalues ---    0.01407   0.01674   0.01881   0.02094   0.02238
     Eigenvalues ---    0.02374   0.02417   0.02499   0.02813   0.03030
     Eigenvalues ---    0.03036   0.03226   0.03570   0.03593   0.03833
     Eigenvalues ---    0.03878   0.03936   0.03992   0.04058   0.04140
     Eigenvalues ---    0.04202   0.04334   0.04365   0.04485   0.04562
     Eigenvalues ---    0.04610   0.04665   0.04730   0.04836   0.04985
     Eigenvalues ---    0.05042   0.05108   0.05170   0.05241   0.05341
     Eigenvalues ---    0.05664   0.05681   0.05763   0.05875   0.05980
     Eigenvalues ---    0.06078   0.06368   0.06408   0.06491   0.06584
     Eigenvalues ---    0.06691   0.06817   0.07043   0.07084   0.07117
     Eigenvalues ---    0.07381   0.07484   0.07621   0.07916   0.07999
     Eigenvalues ---    0.08170   0.08250   0.08599   0.08691   0.08717
     Eigenvalues ---    0.08766   0.08779   0.08788   0.08798   0.08868
     Eigenvalues ---    0.08894   0.08897   0.09098   0.09470   0.09701
     Eigenvalues ---    0.09718   0.09835   0.10242   0.10511   0.10949
     Eigenvalues ---    0.11204   0.11413   0.11793   0.12454   0.12632
     Eigenvalues ---    0.12776   0.13058   0.13193   0.13638   0.13812
     Eigenvalues ---    0.13836   0.13845   0.13951   0.14470   0.14788
     Eigenvalues ---    0.15137   0.15672   0.16687   0.17342   0.17430
     Eigenvalues ---    0.17633   0.18297   0.18667   0.19013   0.19055
     Eigenvalues ---    0.19115   0.19127   0.19232   0.19339   0.19427
     Eigenvalues ---    0.19471   0.19616   0.19652   0.19831   0.20541
     Eigenvalues ---    0.21048   0.21781   0.22290   0.22486   0.22550
     Eigenvalues ---    0.23205   0.23658   0.24050   0.24300   0.24352
     Eigenvalues ---    0.24481   0.24673   0.24933   0.25055   0.25262
     Eigenvalues ---    0.26030   0.26234   0.27019   0.27300   0.27988
     Eigenvalues ---    0.28184   0.28578   0.28886   0.29158   0.29399
     Eigenvalues ---    0.29996   0.30344   0.30538   0.31114   0.31742
     Eigenvalues ---    0.31858   0.32158   0.32309   0.32393   0.32478
     Eigenvalues ---    0.32741   0.32743   0.32928   0.33100   0.33173
     Eigenvalues ---    0.33205   0.33371   0.33418   0.33656   0.33701
     Eigenvalues ---    0.33741   0.33860   0.33926   0.33965   0.34055
     Eigenvalues ---    0.34139   0.34216   0.34311   0.34340   0.34515
     Eigenvalues ---    0.34555   0.34662   0.34694   0.34728   0.34821
     Eigenvalues ---    0.34867   0.34997   0.35174   0.35303   0.36026
     Eigenvalues ---    0.36192   0.36495   0.37090   0.37968   0.38636
     Eigenvalues ---    0.39359   0.39552   0.39948   0.40387   0.41808
     Eigenvalues ---    0.42256   0.44311   0.44616   0.44879   0.45063
     Eigenvalues ---    0.45152   0.46155   0.48137   0.48421   0.48673
     Eigenvalues ---    0.88290
 Angle between quadratic step and forces=  82.80 degrees.
 Linear search not attempted -- first point.
 Iteration  1 RMS(Cart)=  0.00016721 RMS(Int)=  0.00000007
 Iteration  2 RMS(Cart)=  0.00000008 RMS(Int)=  0.00000000
 Variable       Old X    -DE/DX   Delta X   Delta X   Delta X     New X
                                 (Linear)    (Quad)   (Total)
    R1        1.84286  -0.00000   0.00000  -0.00000  -0.00000   1.84286
    R2        2.65320   0.00000   0.00000   0.00000   0.00000   2.65321
    R3        1.84170   0.00000   0.00000   0.00000   0.00000   1.84170
    R4        2.64498   0.00000   0.00000  -0.00000  -0.00000   2.64497
    R5        2.50419   0.00000   0.00000   0.00001   0.00001   2.50420
    R6        2.83266  -0.00000   0.00000  -0.00003  -0.00003   2.83263
    R7        2.65728  -0.00000   0.00000  -0.00001  -0.00001   2.65727
    R8        2.64317  -0.00000   0.00000  -0.00001  -0.00001   2.64317
    R9        1.84301  -0.00000   0.00000   0.00000   0.00000   1.84302
   R10        2.70032  -0.00000   0.00000  -0.00000  -0.00000   2.70031
   R11        2.67601  -0.00000   0.00000   0.00000   0.00000   2.67602
   R12        2.67096  -0.00000   0.00000   0.00000   0.00000   2.67096
   R13        2.66716  -0.00000   0.00000  -0.00000  -0.00000   2.66715
   R14        2.63925  -0.00000   0.00000  -0.00001  -0.00001   2.63924
   R15        2.63339   0.00000   0.00000  -0.00000  -0.00000   2.63339
   R16        2.64530  -0.00000   0.00000  -0.00001  -0.00001   2.64530
   R17        2.29357   0.00000   0.00000  -0.00000  -0.00000   2.29357
   R18        2.75656   0.00000   0.00000   0.00000   0.00000   2.75656
   R19        2.75798   0.00000   0.00000   0.00001   0.00001   2.75798
   R20        2.64981   0.00000   0.00000   0.00002   0.00002   2.64983
   R21        2.07180  -0.00000   0.00000  -0.00000  -0.00000   2.07180
   R22        2.07761  -0.00000   0.00000  -0.00000  -0.00000   2.07761
   R23        2.90440  -0.00000   0.00000  -0.00000  -0.00000   2.90440
   R24        2.88178  -0.00000   0.00000  -0.00000  -0.00000   2.88178
   R25        2.94070   0.00001   0.00000   0.00001   0.00001   2.94071
   R26        2.88900  -0.00000   0.00000   0.00000   0.00000   2.88901
   R27        2.92113  -0.00000   0.00000   0.00000   0.00000   2.92114
   R28        2.94675   0.00000   0.00000   0.00001   0.00001   2.94675
   R29        2.07380  -0.00000   0.00000  -0.00000  -0.00000   2.07379
   R30        2.08792   0.00000   0.00000   0.00000   0.00000   2.08792
   R31        2.88817  -0.00000   0.00000  -0.00000  -0.00000   2.88816
   R32        2.10063   0.00000   0.00000   0.00000   0.00000   2.10063
   R33        2.89471   0.00000   0.00000   0.00000   0.00000   2.89471
   R34        2.92448   0.00000   0.00000   0.00000   0.00000   2.92449
   R35        2.88769  -0.00000   0.00000  -0.00001  -0.00001   2.88768
   R36        2.08282   0.00000   0.00000   0.00000   0.00000   2.08283
   R37        2.08345  -0.00000   0.00000  -0.00000  -0.00000   2.08345
   R38        2.86706  -0.00000   0.00000  -0.00001  -0.00001   2.86705
   R39        2.87859  -0.00000   0.00000  -0.00000  -0.00000   2.87859
   R40        2.95447   0.00000   0.00000   0.00001   0.00001   2.95448
   R41        2.94778  -0.00000   0.00000  -0.00000  -0.00000   2.94778
   R42        2.91150  -0.00000   0.00000  -0.00000  -0.00000   2.91150
   R43        2.08186  -0.00000   0.00000   0.00000   0.00000   2.08186
   R44        2.94321  -0.00000   0.00000  -0.00001  -0.00001   2.94320
   R45        2.92544  -0.00000   0.00000  -0.00000  -0.00000   2.92543
   R46        2.07165   0.00000   0.00000   0.00000   0.00000   2.07165
   R47        2.91086  -0.00000   0.00000  -0.00001  -0.00001   2.91085
   R48        2.91702  -0.00000   0.00000  -0.00000  -0.00000   2.91702
   R49        2.91905  -0.00000   0.00000  -0.00000  -0.00000   2.91904
   R50        2.08523   0.00000   0.00000  -0.00000  -0.00000   2.08523
   R51        2.93618   0.00000   0.00000  -0.00000  -0.00000   2.93618
   R52        2.07478  -0.00000   0.00000  -0.00000  -0.00000   2.07478
   R53        2.07824  -0.00000   0.00000  -0.00000  -0.00000   2.07824
   R54        2.90313  -0.00000   0.00000  -0.00000  -0.00000   2.90312
   R55        2.07800  -0.00000   0.00000  -0.00000  -0.00000   2.07800
   R56        2.08941  -0.00000   0.00000  -0.00000  -0.00000   2.08941
   R57        2.07941   0.00000   0.00000   0.00000   0.00000   2.07942
   R58        2.92763   0.00000   0.00000  -0.00000  -0.00000   2.92763
   R59        2.08234  -0.00000   0.00000  -0.00000  -0.00000   2.08234
   R60        2.09303   0.00000   0.00000   0.00000   0.00000   2.09303
   R61        2.08807   0.00000   0.00000  -0.00000  -0.00000   2.08807
   R62        2.08467  -0.00000   0.00000  -0.00000  -0.00000   2.08467
   R63        2.09524   0.00000   0.00000   0.00001   0.00001   2.09525
   R64        2.08032  -0.00000   0.00000  -0.00000  -0.00000   2.08032
   R65        2.08084  -0.00000   0.00000  -0.00000  -0.00000   2.08084
   R66        2.08968   0.00000   0.00000   0.00000   0.00000   2.08968
   R67        2.09699  -0.00000   0.00000  -0.00000  -0.00000   2.09699
   R68        2.07888  -0.00000   0.00000  -0.00000  -0.00000   2.07888
   R69        2.08300  -0.00000   0.00000  -0.00001  -0.00001   2.08299
   R70        2.08734   0.00000   0.00000   0.00000   0.00000   2.08735
   R71        2.08133  -0.00000   0.00000  -0.00000  -0.00000   2.08133
   R72        2.09581  -0.00000   0.00000  -0.00000  -0.00000   2.09581
   R73        2.09753  -0.00000   0.00000  -0.00000  -0.00000   2.09753
   R74        2.09581  -0.00000   0.00000  -0.00000  -0.00000   2.09581
   R75        2.09262  -0.00000   0.00000  -0.00000  -0.00000   2.09262
   R76        2.08014  -0.00000   0.00000   0.00000   0.00000   2.08014
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   D78       -1.40554  -0.00000   0.00000   0.00000   0.00000  -1.40554
   D79        2.84042  -0.00000   0.00000   0.00000   0.00000   2.84042
   D80        0.57164  -0.00000   0.00000  -0.00001  -0.00001   0.57163
   D81        0.73585  -0.00000   0.00000  -0.00000  -0.00000   0.73585
   D82       -1.30138  -0.00000   0.00000   0.00000   0.00000  -1.30138
   D83        2.71303  -0.00000   0.00000  -0.00001  -0.00001   2.71302
   D84        3.02994  -0.00000   0.00000   0.00001   0.00001   3.02995
   D85        0.84968  -0.00000   0.00000  -0.00000  -0.00000   0.84968
   D86       -1.31796  -0.00000   0.00000   0.00002   0.00002  -1.31794
   D87        0.92827  -0.00000   0.00000   0.00000   0.00000   0.92827
   D88       -1.25200   0.00000   0.00000  -0.00001  -0.00001  -1.25200
   D89        2.86355  -0.00000   0.00000   0.00002   0.00002   2.86356
   D90       -1.19076   0.00000   0.00000   0.00002   0.00002  -1.19074
   D91        2.91216   0.00000   0.00000   0.00001   0.00001   2.91217
   D92        0.74452   0.00000   0.00000   0.00003   0.00003   0.74455
   D93        2.90993   0.00000   0.00000   0.00001   0.00001   2.90994
   D94       -1.26729   0.00000   0.00000   0.00001   0.00001  -1.26727
   D95        0.81694   0.00000   0.00000   0.00001   0.00001   0.81695
   D96       -1.25775   0.00000   0.00000   0.00001   0.00001  -1.25774
   D97        0.84822   0.00000   0.00000   0.00001   0.00001   0.84823
   D98        2.93245   0.00000   0.00000   0.00001   0.00001   2.93245
   D99        0.84607  -0.00000   0.00000  -0.00000  -0.00000   0.84607
   D100       2.95205  -0.00000   0.00000   0.00000   0.00000   2.95205
   D101      -1.24691  -0.00000   0.00000  -0.00001  -0.00001  -1.24692
   D102       1.17920   0.00000   0.00000  -0.00002  -0.00002   1.17918
   D103      -2.91420  -0.00000   0.00000  -0.00001  -0.00001  -2.91421
   D104      -0.85447  -0.00000   0.00000  -0.00002  -0.00002  -0.85449
   D105      -0.95928   0.00000   0.00000  -0.00002  -0.00002  -0.95930
   D106       1.23051  -0.00000   0.00000  -0.00002  -0.00002   1.23050
   D107      -2.99295  -0.00000   0.00000  -0.00002  -0.00002  -2.99297
   D108      -2.97745   0.00000   0.00000  -0.00001  -0.00001  -2.97746
   D109      -0.78766   0.00000   0.00000  -0.00000  -0.00000  -0.78766
   D110       1.27207   0.00000   0.00000  -0.00001  -0.00001   1.27206
   D111      -1.02600  -0.00000   0.00000  -0.00005  -0.00005  -1.02606
   D112      -3.10788   0.00000   0.00000  -0.00005  -0.00005  -3.10793
   D113       1.07781   0.00000   0.00000  -0.00004  -0.00004   1.07777
   D114       1.11758  -0.00000   0.00000  -0.00004  -0.00004   1.11754
   D115      -0.96430   0.00000   0.00000  -0.00003  -0.00003  -0.96433
   D116      -3.06179   0.00000   0.00000  -0.00003  -0.00003  -3.06182
   D117      -3.13620  -0.00000   0.00000  -0.00005  -0.00005  -3.13625
   D118       1.06511  -0.00000   0.00000  -0.00005  -0.00005   1.06506
   D119      -1.03238  -0.00000   0.00000  -0.00004  -0.00004  -1.03243
   D120       3.06843   0.00000   0.00000  -0.00000  -0.00000   3.06843
   D121      -1.13169   0.00000   0.00000  -0.00000  -0.00000  -1.13170
   D122       0.99741   0.00000   0.00000  -0.00001  -0.00001   0.99741
   D123      -1.11018   0.00000   0.00000  -0.00000  -0.00000  -1.11019
   D124       0.97288  -0.00000   0.00000  -0.00001  -0.00001   0.97287
   D125       3.10198  -0.00000   0.00000  -0.00001  -0.00001   3.10198
   D126       0.85842   0.00000   0.00000  -0.00000  -0.00000   0.85842
   D127       2.94148   0.00000   0.00000  -0.00000  -0.00000   2.94148
   D128      -1.21260   0.00000   0.00000  -0.00000  -0.00000  -1.21260
   D129      -0.89716   0.00000   0.00000   0.00001   0.00001  -0.89715
   D130      -3.06723   0.00000   0.00000   0.00001   0.00001  -3.06722
   D131       1.20116   0.00000   0.00000   0.00001   0.00001   1.20117
   D132      -3.05073   0.00000   0.00000   0.00000   0.00000  -3.05072
   D133       1.06239  -0.00000   0.00000   0.00001   0.00001   1.06240
   D134      -0.95240  -0.00000   0.00000   0.00000   0.00000  -0.95240
   D135       1.25123   0.00000   0.00000   0.00000   0.00000   1.25124
   D136      -0.91884  -0.00000   0.00000   0.00001   0.00001  -0.91883
   D137      -2.93362  -0.00000   0.00000   0.00000   0.00000  -2.93362
   D138       1.56973   0.00000   0.00000  -0.00000  -0.00000   1.56972
   D139      -0.52095  -0.00000   0.00000  -0.00001  -0.00001  -0.52096
   D140      -2.66176  -0.00000   0.00000  -0.00002  -0.00002  -2.66177
   D141      -1.50998   0.00000   0.00000  -0.00000  -0.00000  -1.50999
   D142       2.68252  -0.00000   0.00000  -0.00001  -0.00001   2.68251
   D143       0.54172  -0.00000   0.00000  -0.00002  -0.00002   0.54170
   D144       1.17323   0.00000   0.00000   0.00001   0.00001   1.17325
   D145      -0.95517   0.00000   0.00000   0.00001   0.00001  -0.95515
   D146      -3.02361   0.00000   0.00000   0.00001   0.00001  -3.02360
   D147      -3.05184  -0.00000   0.00000   0.00000   0.00000  -3.05184
   D148       1.10294   0.00000   0.00000   0.00001   0.00001   1.10295
   D149      -0.96550  -0.00000   0.00000   0.00000   0.00000  -0.96550
   D150      -0.95471  -0.00000   0.00000  -0.00000  -0.00000  -0.95471
   D151      -3.08311  -0.00000   0.00000  -0.00000  -0.00000  -3.08311
   D152       1.13163  -0.00000   0.00000  -0.00000  -0.00000   1.13162
   D153       0.83390   0.00000   0.00000  -0.00000  -0.00000   0.83390
   D154      -1.32364  -0.00000   0.00000  -0.00001  -0.00001  -1.32365
   D155       2.91212  -0.00000   0.00000  -0.00000  -0.00000   2.91211
   D156      -1.19919   0.00000   0.00000   0.00000   0.00000  -1.19919
   D157       2.92645  -0.00000   0.00000  -0.00000  -0.00000   2.92645
   D158       0.87903  -0.00000   0.00000  -0.00000  -0.00000   0.87903
   D159       2.97803   0.00000   0.00000   0.00001   0.00001   2.97804
   D160       0.82049   0.00000   0.00000   0.00001   0.00001   0.82050
   D161      -1.22694   0.00000   0.00000   0.00001   0.00001  -1.22693
   D162      -0.84024   0.00000   0.00000   0.00003   0.00003  -0.84021
   D163       1.13476   0.00000   0.00000   0.00003   0.00003   1.13478
   D164      -2.92456   0.00000   0.00000   0.00002   0.00002  -2.92453
   D165      -2.92159  -0.00000   0.00000   0.00001   0.00001  -2.92158
   D166      -0.94659  -0.00000   0.00000   0.00001   0.00001  -0.94658
   D167       1.27728  -0.00000   0.00000   0.00001   0.00001   1.27729
   D168       1.21628  -0.00000   0.00000   0.00001   0.00001   1.21629
   D169      -3.09191  -0.00000   0.00000   0.00001   0.00001  -3.09190
   D170      -0.86804  -0.00000   0.00000   0.00001   0.00001  -0.86803
   D171       1.24202  -0.00000   0.00000  -0.00002  -0.00002   1.24200
   D172      -0.77477  -0.00000   0.00000  -0.00001  -0.00001  -0.77478
   D173      -2.84196  -0.00000   0.00000  -0.00001  -0.00001  -2.84197
   D174      -2.99434  -0.00000   0.00000  -0.00000  -0.00000  -2.99434
   D175       1.27205   0.00000   0.00000   0.00001   0.00001   1.27206
   D176      -0.79514  -0.00000   0.00000   0.00001   0.00001  -0.79513
   D177      -0.81341  -0.00000   0.00000  -0.00001  -0.00001  -0.81342
   D178      -2.83020  -0.00000   0.00000   0.00000   0.00000  -2.83020
   D179       1.38580  -0.00000   0.00000   0.00000   0.00000   1.38580
   D180       1.60555  -0.00000   0.00000  -0.00002  -0.00002   1.60553
   D181      -2.71061   0.00000   0.00000  -0.00001  -0.00001  -2.71063
   D182      -0.54066  -0.00000   0.00000  -0.00002  -0.00002  -0.54069
   D183      -0.40446  -0.00000   0.00000  -0.00002  -0.00002  -0.40448
   D184       1.56257  -0.00000   0.00000  -0.00002  -0.00002   1.56255
   D185      -2.55067  -0.00000   0.00000  -0.00003  -0.00003  -2.55069
   D186      -2.62779  -0.00000   0.00000  -0.00001  -0.00001  -2.62780
   D187      -0.66076   0.00000   0.00000  -0.00001  -0.00001  -0.66077
   D188       1.50919  -0.00000   0.00000  -0.00002  -0.00002   1.50917
   D189      -0.38688   0.00000   0.00000  -0.00001  -0.00001  -0.38689
   D190       1.68504  -0.00000   0.00000  -0.00002  -0.00002   1.68503
   D191      -2.50891   0.00000   0.00000  -0.00000  -0.00000  -2.50892
   D192      -2.39267  -0.00000   0.00000  -0.00001  -0.00001  -2.39268
   D193      -0.32074  -0.00000   0.00000  -0.00002  -0.00002  -0.32076
   D194       1.76849  -0.00000   0.00000  -0.00001  -0.00001   1.76849
   D195       2.00851   0.00000   0.00000   0.00000   0.00000   2.00852
   D196      -2.20274   0.00000   0.00000  -0.00001  -0.00001  -2.20275
   D197      -0.11351   0.00000   0.00000   0.00001   0.00001  -0.11351
   D198       2.98758  -0.00000   0.00000   0.00001   0.00001   2.98759
   D199       0.90849  -0.00000   0.00000   0.00001   0.00001   0.90850
   D200      -1.24450   0.00000   0.00000   0.00002   0.00002  -1.24448
   D201      -1.30925  -0.00000   0.00000   0.00000   0.00000  -1.30925
   D202       2.89485  -0.00000   0.00000   0.00000   0.00000   2.89485
   D203       0.74185   0.00000   0.00000   0.00002   0.00002   0.74187
   D204       0.62733  -0.00000   0.00000  -0.00000  -0.00000   0.62732
   D205      -1.45176  -0.00000   0.00000  -0.00001  -0.00001  -1.45177
   D206       2.67843  -0.00000   0.00000   0.00001   0.00001   2.67844
   D207      -0.96171  -0.00000   0.00000   0.00000   0.00000  -0.96171
   D208       1.18789  -0.00000   0.00000   0.00000   0.00000   1.18790
   D209      -3.07583  -0.00000   0.00000  -0.00000  -0.00000  -3.07583
   D210       1.09245   0.00000   0.00000   0.00001   0.00001   1.09246
   D211      -3.04113   0.00000   0.00000   0.00001   0.00001  -3.04112
   D212      -1.02167   0.00000   0.00000   0.00001   0.00001  -1.02166
   D213      -3.02893   0.00000   0.00000   0.00002   0.00002  -3.02892
   D214      -0.87933   0.00000   0.00000   0.00002   0.00002  -0.87931
   D215       1.14013   0.00000   0.00000   0.00001   0.00001   1.14015
   D216       1.03450   0.00000   0.00000  -0.00000  -0.00000   1.03450
   D217      -1.08821  -0.00000   0.00000  -0.00000  -0.00000  -1.08821
   D218       3.14081   0.00000   0.00000   0.00001   0.00001   3.14082
   D219      -1.01030  -0.00000   0.00000  -0.00001  -0.00001  -1.01031
   D220      -3.13301  -0.00000   0.00000  -0.00001  -0.00001  -3.13302
   D221       1.09601   0.00000   0.00000  -0.00000  -0.00000   1.09601
   D222      -3.13401   0.00000   0.00000  -0.00000  -0.00000  -3.13402
   D223       1.02646  -0.00000   0.00000  -0.00001  -0.00001   1.02646
   D224      -1.02770   0.00000   0.00000   0.00000   0.00000  -1.02770
   D225      -1.12110  -0.00000   0.00000  -0.00003  -0.00003  -1.12113
   D226       1.03851   0.00000   0.00000  -0.00003  -0.00003   1.03848
   D227       3.08292   0.00000   0.00000  -0.00003  -0.00003   3.08289
   D228       0.91551  -0.00000   0.00000  -0.00004  -0.00004   0.91547
   D229       3.07512  -0.00000   0.00000  -0.00004  -0.00004   3.07508
   D230      -1.16365  -0.00000   0.00000  -0.00004  -0.00004  -1.16369
   D231       3.06620  -0.00000   0.00000  -0.00004  -0.00004   3.06617
   D232      -1.05737   0.00000   0.00000  -0.00004  -0.00004  -1.05741
   D233       0.98704   0.00000   0.00000  -0.00004  -0.00004   0.98700
   D234       2.33599   0.00000   0.00000  -0.00004  -0.00004   2.33596
   D235      -1.83961   0.00000   0.00000  -0.00004  -0.00004  -1.83965
   D236       0.22696   0.00000   0.00000  -0.00004  -0.00004   0.22692
   D237       0.10357   0.00000   0.00000  -0.00001  -0.00001   0.10356
   D238       2.21115   0.00000   0.00000  -0.00001  -0.00001   2.21114
   D239      -2.00547   0.00000   0.00000  -0.00001  -0.00001  -2.00548
   D240      -1.89229   0.00000   0.00000  -0.00001  -0.00001  -1.89230
   D241       0.21529   0.00000   0.00000  -0.00001  -0.00001   0.21528
   D242       2.28186   0.00000   0.00000  -0.00001  -0.00001   2.28185
   D243      -0.45541  -0.00000   0.00000  -0.00000  -0.00000  -0.45541
   D244      -2.52936  -0.00000   0.00000  -0.00000  -0.00000  -2.52936
   D245       1.62377  -0.00000   0.00000  -0.00000  -0.00000   1.62377
   D246      -2.59568  -0.00000   0.00000  -0.00000  -0.00000  -2.59568
   D247       1.61356  -0.00000   0.00000  -0.00000  -0.00000   1.61355
   D248      -0.51651  -0.00000   0.00000   0.00000   0.00000  -0.51651
   D249       1.62449  -0.00000   0.00000   0.00000   0.00000   1.62450
   D250      -0.44946   0.00000   0.00000   0.00000   0.00000  -0.44945
   D251      -2.57952   0.00000   0.00000   0.00001   0.00001  -2.57951
   D252      -1.75771   0.00000   0.00000   0.00002   0.00002  -1.75769
   D253       0.33019   0.00000   0.00000   0.00002   0.00002   0.33021
   D254       2.44649  -0.00000   0.00000   0.00002   0.00002   2.44650
   D255       2.55879   0.00000   0.00000   0.00001   0.00001   2.55881
   D256      -1.63649   0.00000   0.00000   0.00002   0.00002  -1.63648
   D257       0.47980  -0.00000   0.00000   0.00001   0.00001   0.47982
   D258       0.39629   0.00000   0.00000   0.00002   0.00002   0.39630
   D259       2.48419   0.00000   0.00000   0.00002   0.00002   2.48421
   D260      -1.68270  -0.00000   0.00000   0.00002   0.00002  -1.68269
         Item               Value     Threshold  Converged?
 Maximum Force            0.000006     0.000450     YES
 RMS     Force            0.000001     0.000300     YES
 Maximum Displacement     0.001790     0.001800     YES
 RMS     Displacement     0.000167     0.001200     YES
 Predicted change in Energy=-2.099784D-09
 Optimization completed.
    -- Stationary point found.
                           ----------------------------
                           !   Optimized Parameters   !
                           ! (Angstroms and Degrees)  !
 --------------------------                            --------------------------
 ! Name  Definition              Value          Derivative Info.                !
 --------------------------------------------------------------------------------
 ! R1    R(1,2)                  0.9752         -DE/DX =    0.0                 !
 ! R2    R(1,27)                 1.404          -DE/DX =    0.0                 !
 ! R3    R(3,4)                  0.9746         -DE/DX =    0.0                 !
 ! R4    R(3,48)                 1.3997         -DE/DX =    0.0                 !
 ! R5    R(5,23)                 1.3252         -DE/DX =    0.0                 !
 ! R6    R(5,31)                 1.499          -DE/DX =    0.0                 !
 ! R7    R(6,51)                 1.4062         -DE/DX =    0.0                 !
 ! R8    R(6,67)                 1.3987         -DE/DX =    0.0                 !
 ! R9    R(7,8)                  0.9753         -DE/DX =    0.0                 !
 ! R10   R(7,28)                 1.4289         -DE/DX =    0.0                 !
 ! R11   R(9,34)                 1.4161         -DE/DX =    0.0                 !
 ! R12   R(9,59)                 1.4134         -DE/DX =    0.0                 !
 ! R13   R(10,46)                1.4114         -DE/DX =    0.0                 !
 ! R14   R(10,63)                1.3966         -DE/DX =    0.0                 !
 ! R15   R(11,21)                1.3935         -DE/DX =    0.0                 !
 ! R16   R(11,55)                1.3998         -DE/DX =    0.0                 !
 ! R17   R(12,23)                1.2137         -DE/DX =    0.0                 !
 ! R18   R(13,18)                1.4587         -DE/DX =    0.0                 !
 ! R19   R(13,27)                1.4595         -DE/DX =    0.0                 !
 ! R20   R(13,31)                1.4022         -DE/DX =    0.0                 !
 ! R21   R(14,15)                1.0964         -DE/DX =    0.0                 !
 ! R22   R(14,16)                1.0994         -DE/DX =    0.0                 !
 ! R23   R(14,28)                1.5369         -DE/DX =    0.0                 !
 ! R24   R(14,46)                1.525          -DE/DX =    0.0                 !
 ! R25   R(17,29)                1.5561         -DE/DX =    0.0                 !
 ! R26   R(17,31)                1.5288         -DE/DX =    0.0                 !
 ! R27   R(17,44)                1.5458         -DE/DX =    0.0                 !
 ! R28   R(17,51)                1.5594         -DE/DX =    0.0                 !
 ! R29   R(18,19)                1.0974         -DE/DX =    0.0                 !
 ! R30   R(18,20)                1.1049         -DE/DX =    0.0                 !
 ! R31   R(18,71)                1.5284         -DE/DX =    0.0                 !
 ! R32   R(21,22)                1.1116         -DE/DX =    0.0                 !
 ! R33   R(21,42)                1.5318         -DE/DX =    0.0                 !
 ! R34   R(21,53)                1.5476         -DE/DX =    0.0                 !
 ! R35   R(23,33)                1.5281         -DE/DX =    0.0                 !
 ! R36   R(24,25)                1.1022         -DE/DX =    0.0                 !
 ! R37   R(24,26)                1.1025         -DE/DX =    0.0                 !
 ! R38   R(24,39)                1.5172         -DE/DX =    0.0                 !
 ! R39   R(24,51)                1.5233         -DE/DX =    0.0                 !
 ! R40   R(27,28)                1.5634         -DE/DX =    0.0                 !
 ! R41   R(27,34)                1.5599         -DE/DX =    0.0                 !
 ! R42   R(28,53)                1.5407         -DE/DX =    0.0                 !
 ! R43   R(29,30)                1.1017         -DE/DX =    0.0                 !
 ! R44   R(29,36)                1.5575         -DE/DX =    0.0                 !
 ! R45   R(29,53)                1.5481         -DE/DX =    0.0                 !
 ! R46   R(31,32)                1.0963         -DE/DX =    0.0                 !
 ! R47   R(33,39)                1.5404         -DE/DX =    0.0                 !
 ! R48   R(33,44)                1.5436         -DE/DX =    0.0                 !
 ! R49   R(33,48)                1.5447         -DE/DX =    0.0                 !
 ! R50   R(34,35)                1.1035         -DE/DX =    0.0                 !
 ! R51   R(34,44)                1.5538         -DE/DX =    0.0                 !
 ! R52   R(36,37)                1.0979         -DE/DX =    0.0                 !
 ! R53   R(36,38)                1.0998         -DE/DX =    0.0                 !
 ! R54   R(36,42)                1.5363         -DE/DX =    0.0                 !
 ! R55   R(39,40)                1.0996         -DE/DX =    0.0                 !
 ! R56   R(39,41)                1.1057         -DE/DX =    0.0                 !
 ! R57   R(42,43)                1.1004         -DE/DX =    0.0                 !
 ! R58   R(42,46)                1.5492         -DE/DX =    0.0                 !
 ! R59   R(44,45)                1.1019         -DE/DX =    0.0                 !
 ! R60   R(46,47)                1.1076         -DE/DX =    0.0                 !
 ! R61   R(48,49)                1.105          -DE/DX =    0.0                 !
 ! R62   R(48,50)                1.1032         -DE/DX =    0.0                 !
 ! R63   R(51,52)                1.1088         -DE/DX =    0.0                 !
 ! R64   R(53,54)                1.1009         -DE/DX =    0.0                 !
 ! R65   R(55,56)                1.1011         -DE/DX =    0.0                 !
 ! R66   R(55,57)                1.1058         -DE/DX =    0.0                 !
 ! R67   R(55,58)                1.1097         -DE/DX =    0.0                 !
 ! R68   R(59,60)                1.1001         -DE/DX =    0.0                 !
 ! R69   R(59,61)                1.1023         -DE/DX =    0.0                 !
 ! R70   R(59,62)                1.1046         -DE/DX =    0.0                 !
 ! R71   R(63,64)                1.1014         -DE/DX =    0.0                 !
 ! R72   R(63,65)                1.1091         -DE/DX =    0.0                 !
 ! R73   R(63,66)                1.11           -DE/DX =    0.0                 !
 ! R74   R(67,68)                1.1091         -DE/DX =    0.0                 !
 ! R75   R(67,69)                1.1074         -DE/DX =    0.0                 !
 ! R76   R(67,70)                1.1008         -DE/DX =    0.0                 !
 ! R77   R(71,72)                1.1016         -DE/DX =    0.0                 !
 ! R78   R(71,73)                1.1043         -DE/DX =    0.0                 !
 ! R79   R(71,74)                1.1009         -DE/DX =    0.0                 !
 ! A1    A(2,1,27)             105.6048         -DE/DX =    0.0                 !
 ! A2    A(4,3,48)             105.7732         -DE/DX =    0.0                 !
 ! A3    A(23,5,31)            126.3711         -DE/DX =    0.0                 !
 ! A4    A(51,6,67)            115.6768         -DE/DX =    0.0                 !
 ! A5    A(8,7,28)             105.8858         -DE/DX =    0.0                 !
 ! A6    A(34,9,59)            116.9522         -DE/DX =    0.0                 !
 ! A7    A(46,10,63)           114.6012         -DE/DX =    0.0                 !
 ! A8    A(21,11,55)           114.5435         -DE/DX =    0.0                 !
 ! A9    A(18,13,27)           120.6318         -DE/DX =    0.0                 !
 ! A10   A(18,13,31)           117.4475         -DE/DX =    0.0                 !
 ! A11   A(27,13,31)           119.6931         -DE/DX =    0.0                 !
 ! A12   A(15,14,16)           107.0712         -DE/DX =    0.0                 !
 ! A13   A(15,14,28)           105.0156         -DE/DX =    0.0                 !
 ! A14   A(15,14,46)           105.7442         -DE/DX =    0.0                 !
 ! A15   A(16,14,28)           110.8751         -DE/DX =    0.0                 !
 ! A16   A(16,14,46)           110.4465         -DE/DX =    0.0                 !
 ! A17   A(28,14,46)           116.959          -DE/DX =    0.0                 !
 ! A18   A(29,17,31)           112.682          -DE/DX =    0.0                 !
 ! A19   A(29,17,44)           111.5181         -DE/DX =    0.0                 !
 ! A20   A(29,17,51)           105.2759         -DE/DX =    0.0                 !
 ! A21   A(31,17,44)           103.1933         -DE/DX =    0.0                 !
 ! A22   A(31,17,51)           111.5541         -DE/DX =    0.0                 !
 ! A23   A(44,17,51)           112.8358         -DE/DX =    0.0                 !
 ! A24   A(13,18,19)           108.4796         -DE/DX =    0.0                 !
 ! A25   A(13,18,20)           106.728          -DE/DX =    0.0                 !
 ! A26   A(13,18,71)           115.911          -DE/DX =    0.0                 !
 ! A27   A(19,18,20)           106.4471         -DE/DX =    0.0                 !
 ! A28   A(19,18,71)           109.1702         -DE/DX =    0.0                 !
 ! A29   A(20,18,71)           109.6816         -DE/DX =    0.0                 !
 ! A30   A(11,21,22)           108.5939         -DE/DX =    0.0                 !
 ! A31   A(11,21,42)           112.976          -DE/DX =    0.0                 !
 ! A32   A(11,21,53)           118.1186         -DE/DX =    0.0                 !
 ! A33   A(22,21,42)           108.6656         -DE/DX =    0.0                 !
 ! A34   A(22,21,53)           107.7244         -DE/DX =    0.0                 !
 ! A35   A(42,21,53)           100.2162         -DE/DX =    0.0                 !
 ! A36   A(5,23,12)            119.198          -DE/DX =    0.0                 !
 ! A37   A(5,23,33)            118.3919         -DE/DX =    0.0                 !
 ! A38   A(12,23,33)           122.3167         -DE/DX =    0.0                 !
 ! A39   A(25,24,26)           106.6093         -DE/DX =    0.0                 !
 ! A40   A(25,24,39)           111.3472         -DE/DX =    0.0                 !
 ! A41   A(25,24,51)           109.7795         -DE/DX =    0.0                 !
 ! A42   A(26,24,39)           109.9395         -DE/DX =    0.0                 !
 ! A43   A(26,24,51)           109.1013         -DE/DX =    0.0                 !
 ! A44   A(39,24,51)           109.9874         -DE/DX =    0.0                 !
 ! A45   A(1,27,13)            108.68           -DE/DX =    0.0                 !
 ! A46   A(1,27,28)            107.1909         -DE/DX =    0.0                 !
 ! A47   A(1,27,34)            107.2973         -DE/DX =    0.0                 !
 ! A48   A(13,27,28)           112.234          -DE/DX =    0.0                 !
 ! A49   A(13,27,34)           108.5401         -DE/DX =    0.0                 !
 ! A50   A(28,27,34)           112.7075         -DE/DX =    0.0                 !
 ! A51   A(7,28,14)            103.7901         -DE/DX =    0.0                 !
 ! A52   A(7,28,27)            106.5205         -DE/DX =    0.0                 !
 ! A53   A(7,28,53)            109.7818         -DE/DX =    0.0                 !
 ! A54   A(14,28,27)           112.664          -DE/DX =    0.0                 !
 ! A55   A(14,28,53)           112.72           -DE/DX =    0.0                 !
 ! A56   A(27,28,53)           110.913          -DE/DX =    0.0                 !
 ! A57   A(17,29,30)           103.2398         -DE/DX =    0.0                 !
 ! A58   A(17,29,36)           117.2418         -DE/DX =    0.0                 !
 ! A59   A(17,29,53)           121.0144         -DE/DX =    0.0                 !
 ! A60   A(30,29,36)           106.5206         -DE/DX =    0.0                 !
 ! A61   A(30,29,53)           102.2259         -DE/DX =    0.0                 !
 ! A62   A(36,29,53)           104.7052         -DE/DX =    0.0                 !
 ! A63   A(5,31,13)            111.5988         -DE/DX =    0.0                 !
 ! A64   A(5,31,17)            110.392          -DE/DX =    0.0                 !
 ! A65   A(5,31,32)            100.3074         -DE/DX =    0.0                 !
 ! A66   A(13,31,17)           111.8745         -DE/DX =    0.0                 !
 ! A67   A(13,31,32)           110.0972         -DE/DX =    0.0                 !
 ! A68   A(17,31,32)           112.0435         -DE/DX =    0.0                 !
 ! A69   A(23,33,39)           107.0698         -DE/DX =    0.0                 !
 ! A70   A(23,33,44)           107.9523         -DE/DX =    0.0                 !
 ! A71   A(23,33,48)           109.8149         -DE/DX =    0.0                 !
 ! A72   A(39,33,44)           111.1799         -DE/DX =    0.0                 !
 ! A73   A(39,33,48)           108.4526         -DE/DX =    0.0                 !
 ! A74   A(44,33,48)           112.24           -DE/DX =    0.0                 !
 ! A75   A(9,34,27)            112.4069         -DE/DX =    0.0                 !
 ! A76   A(9,34,35)            108.2088         -DE/DX =    0.0                 !
 ! A77   A(9,34,44)            108.5758         -DE/DX =    0.0                 !
 ! A78   A(27,34,35)           101.7913         -DE/DX =    0.0                 !
 ! A79   A(27,34,44)           116.2771         -DE/DX =    0.0                 !
 ! A80   A(35,34,44)           109.121          -DE/DX =    0.0                 !
 ! A81   A(29,36,37)           112.8774         -DE/DX =    0.0                 !
 ! A82   A(29,36,38)           110.1475         -DE/DX =    0.0                 !
 ! A83   A(29,36,42)           105.3295         -DE/DX =    0.0                 !
 ! A84   A(37,36,38)           106.3581         -DE/DX =    0.0                 !
 ! A85   A(37,36,42)           111.2596         -DE/DX =    0.0                 !
 ! A86   A(38,36,42)           110.9521         -DE/DX =    0.0                 !
 ! A87   A(24,39,33)           111.5732         -DE/DX =    0.0                 !
 ! A88   A(24,39,40)           111.1579         -DE/DX =    0.0                 !
 ! A89   A(24,39,41)           110.3102         -DE/DX =    0.0                 !
 ! A90   A(33,39,40)           109.0384         -DE/DX =    0.0                 !
 ! A91   A(33,39,41)           107.5982         -DE/DX =    0.0                 !
 ! A92   A(40,39,41)           106.991          -DE/DX =    0.0                 !
 ! A93   A(21,42,36)           101.4503         -DE/DX =    0.0                 !
 ! A94   A(21,42,43)           111.3164         -DE/DX =    0.0                 !
 ! A95   A(21,42,46)           111.8872         -DE/DX =    0.0                 !
 ! A96   A(36,42,43)           112.047          -DE/DX =    0.0                 !
 ! A97   A(36,42,46)           111.2346         -DE/DX =    0.0                 !
 ! A98   A(43,42,46)           108.8096         -DE/DX =    0.0                 !
 ! A99   A(17,44,33)           109.4566         -DE/DX =    0.0                 !
 ! A100  A(17,44,34)           110.8849         -DE/DX =    0.0                 !
 ! A101  A(17,44,45)           110.2652         -DE/DX =    0.0                 !
 ! A102  A(33,44,34)           109.301          -DE/DX =    0.0                 !
 ! A103  A(33,44,45)           109.0148         -DE/DX =    0.0                 !
 ! A104  A(34,44,45)           107.8794         -DE/DX =    0.0                 !
 ! A105  A(10,46,14)           105.9672         -DE/DX =    0.0                 !
 ! A106  A(10,46,42)           112.6122         -DE/DX =    0.0                 !
 ! A107  A(10,46,47)           108.0181         -DE/DX =    0.0                 !
 ! A108  A(14,46,42)           112.435          -DE/DX =    0.0                 !
 ! A109  A(14,46,47)           109.8223         -DE/DX =    0.0                 !
 ! A110  A(42,46,47)           107.8952         -DE/DX =    0.0                 !
 ! A111  A(3,48,33)            113.3603         -DE/DX =    0.0                 !
 ! A112  A(3,48,49)            110.0725         -DE/DX =    0.0                 !
 ! A113  A(3,48,50)            107.4867         -DE/DX =    0.0                 !
 ! A114  A(33,48,49)           110.029          -DE/DX =    0.0                 !
 ! A115  A(33,48,50)           108.219          -DE/DX =    0.0                 !
 ! A116  A(49,48,50)           107.455          -DE/DX =    0.0                 !
 ! A117  A(6,51,17)            107.4055         -DE/DX =    0.0                 !
 ! A118  A(6,51,24)            111.0514         -DE/DX =    0.0                 !
 ! A119  A(6,51,52)            109.397          -DE/DX =    0.0                 !
 ! A120  A(17,51,24)           116.8113         -DE/DX =    0.0                 !
 ! A121  A(17,51,52)           105.2898         -DE/DX =    0.0                 !
 ! A122  A(24,51,52)           106.5832         -DE/DX =    0.0                 !
 ! A123  A(21,53,28)           110.6783         -DE/DX =    0.0                 !
 ! A124  A(21,53,29)            98.8864         -DE/DX =    0.0                 !
 ! A125  A(21,53,54)           112.2467         -DE/DX =    0.0                 !
 ! A126  A(28,53,29)           117.8283         -DE/DX =    0.0                 !
 ! A127  A(28,53,54)           107.5913         -DE/DX =    0.0                 !
 ! A128  A(29,53,54)           109.531          -DE/DX =    0.0                 !
 ! A129  A(11,55,56)           107.3778         -DE/DX =    0.0                 !
 ! A130  A(11,55,57)           111.6703         -DE/DX =    0.0                 !
 ! A131  A(11,55,58)           111.3446         -DE/DX =    0.0                 !
 ! A132  A(56,55,57)           108.691          -DE/DX =    0.0                 !
 ! A133  A(56,55,58)           108.7164         -DE/DX =    0.0                 !
 ! A134  A(57,55,58)           108.9551         -DE/DX =    0.0                 !
 ! A135  A(9,59,60)            106.5933         -DE/DX =    0.0                 !
 ! A136  A(9,59,61)            112.1465         -DE/DX =    0.0                 !
 ! A137  A(9,59,62)            111.0659         -DE/DX =    0.0                 !
 ! A138  A(60,59,61)           109.5089         -DE/DX =    0.0                 !
 ! A139  A(60,59,62)           108.7577         -DE/DX =    0.0                 !
 ! A140  A(61,59,62)           108.6977         -DE/DX =    0.0                 !
 ! A141  A(10,63,64)           107.5029         -DE/DX =    0.0                 !
 ! A142  A(10,63,65)           112.6506         -DE/DX =    0.0                 !
 ! A143  A(10,63,66)           111.5605         -DE/DX =    0.0                 !
 ! A144  A(64,63,65)           108.2419         -DE/DX =    0.0                 !
 ! A145  A(64,63,66)           108.7576         -DE/DX =    0.0                 !
 ! A146  A(65,63,66)           108.018          -DE/DX =    0.0                 !
 ! A147  A(6,67,68)            111.3168         -DE/DX =    0.0                 !
 ! A148  A(6,67,69)            112.4105         -DE/DX =    0.0                 !
 ! A149  A(6,67,70)            107.2834         -DE/DX =    0.0                 !
 ! A150  A(68,67,69)           108.5138         -DE/DX =    0.0                 !
 ! A151  A(68,67,70)           108.7365         -DE/DX =    0.0                 !
 ! A152  A(69,67,70)           108.48           -DE/DX =    0.0                 !
 ! A153  A(18,71,72)           110.2257         -DE/DX =    0.0                 !
 ! A154  A(18,71,73)           109.6597         -DE/DX =    0.0                 !
 ! A155  A(18,71,74)           111.4429         -DE/DX =    0.0                 !
 ! A156  A(72,71,73)           108.4149         -DE/DX =    0.0                 !
 ! A157  A(72,71,74)           108.5067         -DE/DX =    0.0                 !
 ! A158  A(73,71,74)           108.5191         -DE/DX =    0.0                 !
 ! D1    D(2,1,27,13)          144.4938         -DE/DX =    0.0                 !
 ! D2    D(2,1,27,28)           22.9798         -DE/DX =    0.0                 !
 ! D3    D(2,1,27,34)          -98.3232         -DE/DX =    0.0                 !
 ! D4    D(4,3,48,33)           55.3683         -DE/DX =    0.0                 !
 ! D5    D(4,3,48,49)          -68.3443         -DE/DX =    0.0                 !
 ! D6    D(4,3,48,50)          174.9155         -DE/DX =    0.0                 !
 ! D7    D(31,5,23,12)        -166.7964         -DE/DX =    0.0                 !
 ! D8    D(31,5,23,33)          16.6361         -DE/DX =    0.0                 !
 ! D9    D(23,5,31,13)          95.4992         -DE/DX =    0.0                 !
 ! D10   D(23,5,31,17)         -29.5776         -DE/DX =    0.0                 !
 ! D11   D(23,5,31,32)        -147.9094         -DE/DX =    0.0                 !
 ! D12   D(67,6,51,17)        -148.472          -DE/DX =    0.0                 !
 ! D13   D(67,6,51,24)          82.687          -DE/DX =    0.0                 !
 ! D14   D(67,6,51,52)         -34.6833         -DE/DX =    0.0                 !
 ! D15   D(51,6,67,68)          59.3248         -DE/DX =    0.0                 !
 ! D16   D(51,6,67,69)         -62.655          -DE/DX =    0.0                 !
 ! D17   D(51,6,67,70)         178.1755         -DE/DX =    0.0                 !
 ! D18   D(8,7,28,14)          179.8896         -DE/DX =    0.0                 !
 ! D19   D(8,7,28,27)          -60.9901         -DE/DX =    0.0                 !
 ! D20   D(8,7,28,53)           59.1653         -DE/DX =    0.0                 !
 ! D21   D(59,9,34,27)         -92.2138         -DE/DX =    0.0                 !
 ! D22   D(59,9,34,35)          19.3982         -DE/DX =    0.0                 !
 ! D23   D(59,9,34,44)         137.7141         -DE/DX =    0.0                 !
 ! D24   D(34,9,59,60)        -178.8881         -DE/DX =    0.0                 !
 ! D25   D(34,9,59,61)          61.277          -DE/DX =    0.0                 !
 ! D26   D(34,9,59,62)         -60.5711         -DE/DX =    0.0                 !
 ! D27   D(63,10,46,14)        156.8818         -DE/DX =    0.0                 !
 ! D28   D(63,10,46,42)        -79.8075         -DE/DX =    0.0                 !
 ! D29   D(63,10,46,47)         39.2383         -DE/DX =    0.0                 !
 ! D30   D(46,10,63,64)       -178.5892         -DE/DX =    0.0                 !
 ! D31   D(46,10,63,65)         62.2506         -DE/DX =    0.0                 !
 ! D32   D(46,10,63,66)        -59.4357         -DE/DX =    0.0                 !
 ! D33   D(55,11,21,22)         55.8533         -DE/DX =    0.0                 !
 ! D34   D(55,11,21,42)        176.4772         -DE/DX =    0.0                 !
 ! D35   D(55,11,21,53)        -67.1003         -DE/DX =    0.0                 !
 ! D36   D(21,11,55,56)       -171.6718         -DE/DX =    0.0                 !
 ! D37   D(21,11,55,57)         69.2711         -DE/DX =    0.0                 !
 ! D38   D(21,11,55,58)        -52.7713         -DE/DX =    0.0                 !
 ! D39   D(27,13,18,19)        -37.2469         -DE/DX =    0.0                 !
 ! D40   D(27,13,18,20)       -151.5873         -DE/DX =    0.0                 !
 ! D41   D(27,13,18,71)         85.9337         -DE/DX =    0.0                 !
 ! D42   D(31,13,18,19)        159.7592         -DE/DX =    0.0                 !
 ! D43   D(31,13,18,20)         45.4188         -DE/DX =    0.0                 !
 ! D44   D(31,13,18,71)        -77.0601         -DE/DX =    0.0                 !
 ! D45   D(18,13,27,1)         -20.0378         -DE/DX =    0.0                 !
 ! D46   D(18,13,27,28)         98.3384         -DE/DX =    0.0                 !
 ! D47   D(18,13,27,34)       -136.4247         -DE/DX =    0.0                 !
 ! D48   D(31,13,27,1)         142.5776         -DE/DX =    0.0                 !
 ! D49   D(31,13,27,28)        -99.0462         -DE/DX =    0.0                 !
 ! D50   D(31,13,27,34)         26.1907         -DE/DX =    0.0                 !
 ! D51   D(18,13,31,5)          71.119          -DE/DX =    0.0                 !
 ! D52   D(18,13,31,17)       -164.6329         -DE/DX =    0.0                 !
 ! D53   D(18,13,31,32)        -39.3547         -DE/DX =    0.0                 !
 ! D54   D(27,13,31,5)         -92.0409         -DE/DX =    0.0                 !
 ! D55   D(27,13,31,17)         32.2072         -DE/DX =    0.0                 !
 ! D56   D(27,13,31,32)        157.4855         -DE/DX =    0.0                 !
 ! D57   D(15,14,28,7)         -33.0662         -DE/DX =    0.0                 !
 ! D58   D(15,14,28,27)       -147.8874         -DE/DX =    0.0                 !
 ! D59   D(15,14,28,53)         85.6565         -DE/DX =    0.0                 !
 ! D60   D(16,14,28,7)          82.2483         -DE/DX =    0.0                 !
 ! D61   D(16,14,28,27)        -32.5729         -DE/DX =    0.0                 !
 ! D62   D(16,14,28,53)       -159.029          -DE/DX =    0.0                 !
 ! D63   D(46,14,28,7)        -149.9139         -DE/DX =    0.0                 !
 ! D64   D(46,14,28,27)         95.2649         -DE/DX =    0.0                 !
 ! D65   D(46,14,28,53)        -31.1913         -DE/DX =    0.0                 !
 ! D66   D(15,14,46,10)         40.5216         -DE/DX =    0.0                 !
 ! D67   D(15,14,46,42)        -82.9007         -DE/DX =    0.0                 !
 ! D68   D(15,14,46,47)        156.9533         -DE/DX =    0.0                 !
 ! D69   D(16,14,46,10)        -74.985          -DE/DX =    0.0                 !
 ! D70   D(16,14,46,42)        161.5927         -DE/DX =    0.0                 !
 ! D71   D(16,14,46,47)         41.4467         -DE/DX =    0.0                 !
 ! D72   D(28,14,46,10)        156.9699         -DE/DX =    0.0                 !
 ! D73   D(28,14,46,42)         33.5477         -DE/DX =    0.0                 !
 ! D74   D(28,14,46,47)        -86.5984         -DE/DX =    0.0                 !
 ! D75   D(31,17,29,30)        163.9577         -DE/DX =    0.0                 !
 ! D76   D(31,17,29,36)         47.233          -DE/DX =    0.0                 !
 ! D77   D(31,17,29,53)        -82.7583         -DE/DX =    0.0                 !
 ! D78   D(44,17,29,30)        -80.5313         -DE/DX =    0.0                 !
 ! D79   D(44,17,29,36)        162.744          -DE/DX =    0.0                 !
 ! D80   D(44,17,29,53)         32.7527         -DE/DX =    0.0                 !
 ! D81   D(51,17,29,30)         42.1611         -DE/DX =    0.0                 !
 ! D82   D(51,17,29,36)        -74.5635         -DE/DX =    0.0                 !
 ! D83   D(51,17,29,53)        155.4452         -DE/DX =    0.0                 !
 ! D84   D(29,17,31,5)         173.603          -DE/DX =    0.0                 !
 ! D85   D(29,17,31,13)         48.6831         -DE/DX =    0.0                 !
 ! D86   D(29,17,31,32)        -75.5137         -DE/DX =    0.0                 !
 ! D87   D(44,17,31,5)          53.1857         -DE/DX =    0.0                 !
 ! D88   D(44,17,31,13)        -71.7341         -DE/DX =    0.0                 !
 ! D89   D(44,17,31,32)        164.0691         -DE/DX =    0.0                 !
 ! D90   D(51,17,31,5)         -68.2257         -DE/DX =    0.0                 !
 ! D91   D(51,17,31,13)        166.8544         -DE/DX =    0.0                 !
 ! D92   D(51,17,31,32)         42.6576         -DE/DX =    0.0                 !
 ! D93   D(29,17,44,33)        166.7264         -DE/DX =    0.0                 !
 ! D94   D(29,17,44,34)        -72.6101         -DE/DX =    0.0                 !
 ! D95   D(29,17,44,45)         46.8072         -DE/DX =    0.0                 !
 ! D96   D(31,17,44,33)        -72.0639         -DE/DX =    0.0                 !
 ! D97   D(31,17,44,34)         48.5995         -DE/DX =    0.0                 !
 ! D98   D(31,17,44,45)        168.0169         -DE/DX =    0.0                 !
 ! D99   D(51,17,44,33)         48.4765         -DE/DX =    0.0                 !
 ! D100  D(51,17,44,34)        169.1399         -DE/DX =    0.0                 !
 ! D101  D(51,17,44,45)        -71.4428         -DE/DX =    0.0                 !
 ! D102  D(29,17,51,6)          67.5631         -DE/DX =    0.0                 !
 ! D103  D(29,17,51,24)       -166.9712         -DE/DX =    0.0                 !
 ! D104  D(29,17,51,52)        -48.9576         -DE/DX =    0.0                 !
 ! D105  D(31,17,51,6)         -54.9625         -DE/DX =    0.0                 !
 ! D106  D(31,17,51,24)         70.5032         -DE/DX =    0.0                 !
 ! D107  D(31,17,51,52)       -171.4832         -DE/DX =    0.0                 !
 ! D108  D(44,17,51,6)        -170.5952         -DE/DX =    0.0                 !
 ! D109  D(44,17,51,24)        -45.1295         -DE/DX =    0.0                 !
 ! D110  D(44,17,51,52)         72.8841         -DE/DX =    0.0                 !
 ! D111  D(13,18,71,72)        -58.7856         -DE/DX =    0.0                 !
 ! D112  D(13,18,71,73)       -178.0684         -DE/DX =    0.0                 !
 ! D113  D(13,18,71,74)         61.7542         -DE/DX =    0.0                 !
 ! D114  D(19,18,71,72)         64.0325         -DE/DX =    0.0                 !
 ! D115  D(19,18,71,73)        -55.2503         -DE/DX =    0.0                 !
 ! D116  D(19,18,71,74)       -175.4277         -DE/DX =    0.0                 !
 ! D117  D(20,18,71,72)       -179.691          -DE/DX =    0.0                 !
 ! D118  D(20,18,71,73)         61.0262         -DE/DX =    0.0                 !
 ! D119  D(20,18,71,74)        -59.1512         -DE/DX =    0.0                 !
 ! D120  D(11,21,42,36)        175.8082         -DE/DX =    0.0                 !
 ! D121  D(11,21,42,43)        -64.8412         -DE/DX =    0.0                 !
 ! D122  D(11,21,42,46)         57.1476         -DE/DX =    0.0                 !
 ! D123  D(22,21,42,36)        -63.6088         -DE/DX =    0.0                 !
 ! D124  D(22,21,42,43)         55.7418         -DE/DX =    0.0                 !
 ! D125  D(22,21,42,46)        177.7306         -DE/DX =    0.0                 !
 ! D126  D(53,21,42,36)         49.1839         -DE/DX =    0.0                 !
 ! D127  D(53,21,42,43)        168.5345         -DE/DX =    0.0                 !
 ! D128  D(53,21,42,46)        -69.4767         -DE/DX =    0.0                 !
 ! D129  D(11,21,53,28)        -51.4037         -DE/DX =    0.0                 !
 ! D130  D(11,21,53,29)       -175.7396         -DE/DX =    0.0                 !
 ! D131  D(11,21,53,54)         68.8216         -DE/DX =    0.0                 !
 ! D132  D(22,21,53,28)       -174.7937         -DE/DX =    0.0                 !
 ! D133  D(22,21,53,29)         60.8705         -DE/DX =    0.0                 !
 ! D134  D(22,21,53,54)        -54.5683         -DE/DX =    0.0                 !
 ! D135  D(42,21,53,28)         71.6903         -DE/DX =    0.0                 !
 ! D136  D(42,21,53,29)        -52.6456         -DE/DX =    0.0                 !
 ! D137  D(42,21,53,54)       -168.0843         -DE/DX =    0.0                 !
 ! D138  D(5,23,33,39)          89.9387         -DE/DX =    0.0                 !
 ! D139  D(5,23,33,44)         -29.8483         -DE/DX =    0.0                 !
 ! D140  D(5,23,33,48)        -152.5074         -DE/DX =    0.0                 !
 ! D141  D(12,23,33,39)        -86.5156         -DE/DX =    0.0                 !
 ! D142  D(12,23,33,44)        153.6973         -DE/DX =    0.0                 !
 ! D143  D(12,23,33,48)         31.0383         -DE/DX =    0.0                 !
 ! D144  D(25,24,39,33)         67.2214         -DE/DX =    0.0                 !
 ! D145  D(25,24,39,40)        -54.727          -DE/DX =    0.0                 !
 ! D146  D(25,24,39,41)       -173.2403         -DE/DX =    0.0                 !
 ! D147  D(26,24,39,33)       -174.8576         -DE/DX =    0.0                 !
 ! D148  D(26,24,39,40)         63.194          -DE/DX =    0.0                 !
 ! D149  D(26,24,39,41)        -55.3193         -DE/DX =    0.0                 !
 ! D150  D(51,24,39,33)        -54.7009         -DE/DX =    0.0                 !
 ! D151  D(51,24,39,40)       -176.6494         -DE/DX =    0.0                 !
 ! D152  D(51,24,39,41)         64.8374         -DE/DX =    0.0                 !
 ! D153  D(25,24,51,6)          47.7789         -DE/DX =    0.0                 !
 ! D154  D(25,24,51,17)        -75.839          -DE/DX =    0.0                 !
 ! D155  D(25,24,51,52)        166.852          -DE/DX =    0.0                 !
 ! D156  D(26,24,51,6)         -68.7085         -DE/DX =    0.0                 !
 ! D157  D(26,24,51,17)        167.6735         -DE/DX =    0.0                 !
 ! D158  D(26,24,51,52)         50.3646         -DE/DX =    0.0                 !
 ! D159  D(39,24,51,6)         170.6285         -DE/DX =    0.0                 !
 ! D160  D(39,24,51,17)         47.0105         -DE/DX =    0.0                 !
 ! D161  D(39,24,51,52)        -70.2984         -DE/DX =    0.0                 !
 ! D162  D(1,27,28,7)          -48.1423         -DE/DX =    0.0                 !
 ! D163  D(1,27,28,14)          65.0169         -DE/DX =    0.0                 !
 ! D164  D(1,27,28,53)        -167.5648         -DE/DX =    0.0                 !
 ! D165  D(13,27,28,7)        -167.3947         -DE/DX =    0.0                 !
 ! D166  D(13,27,28,14)        -54.2355         -DE/DX =    0.0                 !
 ! D167  D(13,27,28,53)         73.1828         -DE/DX =    0.0                 !
 ! D168  D(34,27,28,7)          69.6876         -DE/DX =    0.0                 !
 ! D169  D(34,27,28,14)       -177.1532         -DE/DX =    0.0                 !
 ! D170  D(34,27,28,53)        -49.7349         -DE/DX =    0.0                 !
 ! D171  D(1,27,34,9)           71.1624         -DE/DX =    0.0                 !
 ! D172  D(1,27,34,35)         -44.3913         -DE/DX =    0.0                 !
 ! D173  D(1,27,34,44)        -162.8325         -DE/DX =    0.0                 !
 ! D174  D(13,27,34,9)        -171.563          -DE/DX =    0.0                 !
 ! D175  D(13,27,34,35)         72.8833         -DE/DX =    0.0                 !
 ! D176  D(13,27,34,44)        -45.558          -DE/DX =    0.0                 !
 ! D177  D(28,27,34,9)         -46.6048         -DE/DX =    0.0                 !
 ! D178  D(28,27,34,35)       -162.1585         -DE/DX =    0.0                 !
 ! D179  D(28,27,34,44)         79.4002         -DE/DX =    0.0                 !
 ! D180  D(7,28,53,21)          91.9912         -DE/DX =    0.0                 !
 ! D181  D(7,28,53,29)        -155.3066         -DE/DX =    0.0                 !
 ! D182  D(7,28,53,54)         -30.9776         -DE/DX =    0.0                 !
 ! D183  D(14,28,53,21)        -23.1736         -DE/DX =    0.0                 !
 ! D184  D(14,28,53,29)         89.5286         -DE/DX =    0.0                 !
 ! D185  D(14,28,53,54)       -146.1424         -DE/DX =    0.0                 !
 ! D186  D(27,28,53,21)       -150.5612         -DE/DX =    0.0                 !
 ! D187  D(27,28,53,29)        -37.859          -DE/DX =    0.0                 !
 ! D188  D(27,28,53,54)         86.47           -DE/DX =    0.0                 !
 ! D189  D(17,29,36,37)        -22.1668         -DE/DX =    0.0                 !
 ! D190  D(17,29,36,38)         96.546          -DE/DX =    0.0                 !
 ! D191  D(17,29,36,42)       -143.75           -DE/DX =    0.0                 !
 ! D192  D(30,29,36,37)       -137.0897         -DE/DX =    0.0                 !
 ! D193  D(30,29,36,38)        -18.377          -DE/DX =    0.0                 !
 ! D194  D(30,29,36,42)        101.327          -DE/DX =    0.0                 !
 ! D195  D(53,29,36,37)        115.0794         -DE/DX =    0.0                 !
 ! D196  D(53,29,36,38)       -126.2078         -DE/DX =    0.0                 !
 ! D197  D(53,29,36,42)         -6.5038         -DE/DX =    0.0                 !
 ! D198  D(17,29,53,21)        171.1756         -DE/DX =    0.0                 !
 ! D199  D(17,29,53,28)         52.0527         -DE/DX =    0.0                 !
 ! D200  D(17,29,53,54)        -71.3048         -DE/DX =    0.0                 !
 ! D201  D(30,29,53,21)        -75.0146         -DE/DX =    0.0                 !
 ! D202  D(30,29,53,28)        165.8625         -DE/DX =    0.0                 !
 ! D203  D(30,29,53,54)         42.5049         -DE/DX =    0.0                 !
 ! D204  D(36,29,53,21)         35.9431         -DE/DX =    0.0                 !
 ! D205  D(36,29,53,28)        -83.1798         -DE/DX =    0.0                 !
 ! D206  D(36,29,53,54)        153.4626         -DE/DX =    0.0                 !
 ! D207  D(23,33,39,24)        -55.1021         -DE/DX =    0.0                 !
 ! D208  D(23,33,39,40)         68.0612         -DE/DX =    0.0                 !
 ! D209  D(23,33,39,41)       -176.2323         -DE/DX =    0.0                 !
 ! D210  D(44,33,39,24)         62.5929         -DE/DX =    0.0                 !
 ! D211  D(44,33,39,40)       -174.2438         -DE/DX =    0.0                 !
 ! D212  D(44,33,39,41)        -58.5373         -DE/DX =    0.0                 !
 ! D213  D(48,33,39,24)       -173.545          -DE/DX =    0.0                 !
 ! D214  D(48,33,39,40)        -50.3817         -DE/DX =    0.0                 !
 ! D215  D(48,33,39,41)         65.3248         -DE/DX =    0.0                 !
 ! D216  D(23,33,44,17)         59.2725         -DE/DX =    0.0                 !
 ! D217  D(23,33,44,34)        -62.3498         -DE/DX =    0.0                 !
 ! D218  D(23,33,44,45)        179.9554         -DE/DX =    0.0                 !
 ! D219  D(39,33,44,17)        -57.8859         -DE/DX =    0.0                 !
 ! D220  D(39,33,44,34)       -179.5082         -DE/DX =    0.0                 !
 ! D221  D(39,33,44,45)         62.797          -DE/DX =    0.0                 !
 ! D222  D(48,33,44,17)       -179.5657         -DE/DX =    0.0                 !
 ! D223  D(48,33,44,34)         58.8119         -DE/DX =    0.0                 !
 ! D224  D(48,33,44,45)        -58.8829         -DE/DX =    0.0                 !
 ! D225  D(23,33,48,3)         -64.234          -DE/DX =    0.0                 !
 ! D226  D(23,33,48,49)         59.5023         -DE/DX =    0.0                 !
 ! D227  D(23,33,48,50)        176.6384         -DE/DX =    0.0                 !
 ! D228  D(39,33,48,3)          52.4551         -DE/DX =    0.0                 !
 ! D229  D(39,33,48,49)        176.1915         -DE/DX =    0.0                 !
 ! D230  D(39,33,48,50)        -66.6724         -DE/DX =    0.0                 !
 ! D231  D(44,33,48,3)         175.6806         -DE/DX =    0.0                 !
 ! D232  D(44,33,48,49)        -60.583          -DE/DX =    0.0                 !
 ! D233  D(44,33,48,50)         56.553          -DE/DX =    0.0                 !
 ! D234  D(9,34,44,17)         133.8425         -DE/DX =    0.0                 !
 ! D235  D(9,34,44,33)        -105.4019         -DE/DX =    0.0                 !
 ! D236  D(9,34,44,45)          13.0036         -DE/DX =    0.0                 !
 ! D237  D(27,34,44,17)          5.9339         -DE/DX =    0.0                 !
 ! D238  D(27,34,44,33)        126.6895         -DE/DX =    0.0                 !
 ! D239  D(27,34,44,45)       -114.9049         -DE/DX =    0.0                 !
 ! D240  D(35,34,44,17)       -108.4204         -DE/DX =    0.0                 !
 ! D241  D(35,34,44,33)         12.3352         -DE/DX =    0.0                 !
 ! D242  D(35,34,44,45)        130.7408         -DE/DX =    0.0                 !
 ! D243  D(29,36,42,21)        -26.0929         -DE/DX =    0.0                 !
 ! D244  D(29,36,42,43)       -144.9214         -DE/DX =    0.0                 !
 ! D245  D(29,36,42,46)         93.035          -DE/DX =    0.0                 !
 ! D246  D(37,36,42,21)       -148.7215         -DE/DX =    0.0                 !
 ! D247  D(37,36,42,43)         92.45           -DE/DX =    0.0                 !
 ! D248  D(37,36,42,46)        -29.5936         -DE/DX =    0.0                 !
 ! D249  D(38,36,42,21)         93.0766         -DE/DX =    0.0                 !
 ! D250  D(38,36,42,43)        -25.7519         -DE/DX =    0.0                 !
 ! D251  D(38,36,42,46)       -147.7955         -DE/DX =    0.0                 !
 ! D252  D(21,42,46,10)       -100.7094         -DE/DX =    0.0                 !
 ! D253  D(21,42,46,14)         18.9186         -DE/DX =    0.0                 !
 ! D254  D(21,42,46,47)        140.1733         -DE/DX =    0.0                 !
 ! D255  D(36,42,46,10)        146.608          -DE/DX =    0.0                 !
 ! D256  D(36,42,46,14)        -93.764          -DE/DX =    0.0                 !
 ! D257  D(36,42,46,47)         27.4907         -DE/DX =    0.0                 !
 ! D258  D(43,42,46,10)         22.7055         -DE/DX =    0.0                 !
 ! D259  D(43,42,46,14)        142.3334         -DE/DX =    0.0                 !
 ! D260  D(43,42,46,47)        -96.4118         -DE/DX =    0.0                 !
 --------------------------------------------------------------------------------
 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad


 ----------------------------------------------------------------------

 Electric dipole moment (input orientation):
 (Debye = 10**-18 statcoulomb cm , SI units = C m)
                  (au)            (Debye)         (10**-30 SI)
   Tot        0.237728D+01      0.604245D+01      0.201554D+02
   x          0.178889D+01      0.454690D+01      0.151668D+02
   y         -0.149452D+01     -0.379870D+01     -0.126711D+02
   z         -0.466636D+00     -0.118607D+01     -0.395630D+01

 Dipole polarizability, Alpha (input orientation).
 (esu units = cm**3 , SI units = C**2 m**2 J**-1)
 Alpha(0;0):
               (au)            (10**-24 esu)      (10**-40 SI)
   iso        0.336270D+03      0.498301D+02      0.554435D+02
   aniso      0.378174D+02      0.560396D+01      0.623524D+01
   xx         0.353085D+03      0.523218D+02      0.582159D+02
   yx         0.143347D+02      0.212418D+01      0.236347D+01
   yy         0.328287D+03      0.486472D+02      0.541273D+02
   zx        -0.590799D+00     -0.875474D-01     -0.974096D-01
   zy        -0.765843D+01     -0.113486D+01     -0.126270D+01
   zz         0.327439D+03      0.485214D+02      0.539873D+02

 ----------------------------------------------------------------------

 Dipole orientation:
     8         17.21076699         -8.40478605        -11.21329898
     1         16.45462841        -10.00376347        -10.69595024
     8         11.70744510          1.97756676        -10.67712304
     1         13.03873722          2.28426239        -11.91221323
     8         19.22274116         -1.12506451        -10.10513121
     8         21.36737580         -0.28302900         -3.80563112
     8         15.49415703        -10.60231371         -7.10208503
     1         13.98194898         -9.55024822         -7.04651622
     8         12.92181987         -6.39597071         -8.26603141
     8         23.58288727        -12.10713780         -4.84138490
     8         18.17330587        -11.58870581         -1.79850273
     8         16.56194789          1.08536011        -12.37875425
     7         19.82481402         -5.52155045         -9.16709526
     6         19.89789517        -10.66575428         -6.83896567
     1         19.25707874        -12.45869810         -6.02221689
     1         20.45025554        -11.05351334         -8.80390674
     6         18.21370640         -2.80564454         -5.83537482
     6         21.79904310         -6.22606540        -10.95726574
     1         21.90688646         -8.29555546        -11.03606443
     1         23.60773524         -5.57031557        -10.14606350
     6         18.69569548         -9.02239963         -2.07408383
     1         18.29288940         -8.05745176         -0.25220202
     6         16.95880208         -0.11771039        -10.46679681
     6         17.96259904          2.14601155         -5.63593026
     1         19.29038181          2.61937187         -7.16925371
     1         18.07675407          3.69685712         -4.24934074
     6         17.50305997         -6.99863875         -8.98242285
     6         17.57711186         -8.92221332         -6.74115395
     6         18.63049109         -4.96149128         -3.87928017
     1         17.74265175         -4.21495386         -2.15053931
     6         19.90474763         -3.07077841         -8.16269645
     1         21.86416579         -2.52760146         -7.76601162
     6         14.98417376         -0.39208772         -8.37770822
     6         15.22103270         -5.14046936         -8.81227070
     1         15.11815580         -4.41216381        -10.76346902
     6         21.41061292         -5.62193977         -3.17415447
     1         22.77263597         -5.02990515         -4.62298649
     1         21.95656870         -4.64445207         -1.42328605
     6         15.27897068          1.90638298         -6.61611414
     1         14.69699073          3.62094745         -7.63575232
     1         13.94565127          1.65912691         -5.02653667
     6         21.44655014         -8.50188055         -2.80975363
     1         22.75509795         -9.08150186         -1.30120854
     6         15.51789390         -2.88359756         -6.95766676
     1         14.11111637         -3.11415010         -5.43978395
     6         22.19264603         -9.87472804         -5.28557112
     1         23.39359678         -8.57594852         -6.40434349
     6         12.30483389         -0.33189573         -9.53457750
     1         12.08364051         -1.88924222        -10.90781708
     1         10.92636571         -0.64818879         -8.00303479
     6         18.77104686         -0.31006812         -4.37086698
     1         17.67317010         -0.45621447         -2.59228516
     6         17.30677217         -7.55216936         -4.18640844
     1         15.27392440         -7.34510728         -3.79604171
     6         15.71503118        -12.12839416         -0.98409578
     1         15.63093351        -14.16575279         -0.56937995
     1         14.29972823        -11.68571089         -2.45640391
     1         15.23841688        -11.06641727          0.76015353
     6         11.43643228         -7.16247517        -10.34932700
     1          9.73113599         -8.05662232         -9.56561485
     1         12.43703385         -8.52258181        -11.56907673
     1         10.86308771         -5.52220502        -11.50595407
     6         26.14131587        -11.72272441         -4.31956214
     1         27.01517890        -13.59375365         -4.05966113
     1         26.44993280        -10.60618230         -2.57298776
     1         27.11065509        -10.73898230         -5.89825488
     6         22.03834480          0.94290480         -1.56214148
     1         21.10572727          0.06254852          0.09545133
     1         21.55756798          2.97933691         -1.59122473
     1         24.09882170          0.75488260         -1.34752671
     6         21.50184138         -5.18916456        -13.63644602
     1         19.69776018         -5.82462858        -14.45809137
     1         23.05706493         -5.89161139        -14.83769715
     1         21.53987927         -3.10915568        -13.65553739

 Electric dipole moment (dipole orientation):
 (Debye = 10**-18 statcoulomb cm , SI units = C m)
                  (au)            (Debye)         (10**-30 SI)
   Tot        0.237728D+01      0.604245D+01      0.201554D+02
   x          0.000000D+00      0.000000D+00      0.000000D+00
   y          0.000000D+00      0.000000D+00      0.000000D+00
   z          0.237728D+01      0.604245D+01      0.201554D+02

 Dipole polarizability, Alpha (dipole orientation).
 (esu units = cm**3 , SI units = C**2 m**2 J**-1)
 Alpha(0;0):
               (au)            (10**-24 esu)      (10**-40 SI)
   iso        0.336270D+03      0.498301D+02      0.554435D+02
   aniso      0.378174D+02      0.560396D+01      0.623524D+01
   xx         0.335630D+03      0.497352D+02      0.553379D+02
   yx        -0.109279D+02     -0.161935D+01     -0.180177D+01
   yy         0.346163D+03      0.512961D+02      0.570746D+02
   zx         0.134164D+02      0.198811D+01      0.221207D+01
   zy        -0.923892D+01     -0.136907D+01     -0.152329D+01
   zz         0.327018D+03      0.484591D+02      0.539180D+02

 ----------------------------------------------------------------------
 Unable to Open any file for archive entry.
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 The archive entry for this job was punched.


 Everything starts as somebody's daydream.
                           -- Larry Niven
 Job cpu time:       1 days  3 hours  6 minutes 58.6 seconds.
 Elapsed time:       0 days  0 hours 57 minutes 44.3 seconds.
 File lengths (MBytes):  RWF=   3344 Int=      0 D2E=      0 Chk=     56 Scr=     16
 Normal termination of Gaussian 16 at Mon Sep 13 15:14:29 2021.
